Matthias Ihme

All Publications

• Direct observation of ultrafast cluster dynamics in supercritical carbon dioxide using X-ray Photon Correlation Spectroscopy. Nature communications Majumdar, A., Li, H., Muhunthan, P., Späh, A., Song, S., Sun, Y., Chollet, M., Sokaras, D., Zhu, D., Ihme, M. 2024; 15 (1): 10540

  Abstract

  Supercritical fluids exhibit distinct thermodynamic and transport properties, making them of particular interest for a wide range of scientific and engineering applications. These anomalous properties emerge from structural heterogeneities due to the formation of molecular clusters at conditions above the critical point. While the static behavior of these clusters and their effects on the thermodynamic response functions have been recognized, the relation between the ultrafast cluster dynamics and transport properties remains elusive. By measuring the intermediate scattering function in carbon dioxide at conditions near the critical point with X-ray photon correlation spectroscopy, we directly capture the cross-over dynamics between 4 and 13 picoseconds, revealing the transition between ballistic and diffusive motion. Complementary analysis using large-scale molecular dynamics simulations reveals that this behavior arises from collisions between unbound molecules and clusters. This study provides direct evidence of the ultrafast momentum exchange between clusters, which has significant impact on transport properties, solvation processes, and reaction kinetics in supercritical fluids.

  View details for DOI 10.1038/s41467-024-54782-1

  View details for PubMedID 39627208

  View details for PubMedCentralID PMC11615208

• A regularized-interface method as a unified formulation for simulations of high-pressure multiphase flows JOURNAL OF COMPUTATIONAL PHYSICS Ly, N., Ihme, M. 2024; 518

  View details for DOI 10.1016/j.jcp.2024.113310

  View details for Web of Science ID 001286451500001

• Stable supercritical interfaces do not exist without surface tension. Nature communications Ly, N., Ihme, M. 2024; 15 (1): 9353

  View details for DOI 10.1038/s41467-024-53175-8

  View details for PubMedID 39472423

  View details for PubMedCentralID PMC11522395

• Turbulence in disguise: Reactive flows in porous media mimic turbulent behavior PHYSICAL REVIEW FLUIDS Boigne, E., Sobhani, S., Ferguson, J. C., Ihme, M. 2024; 9 (10)

  View details for DOI 10.1103/PhysRevFluids.9.L101201

  View details for Web of Science ID 001341000600002

• Mechanisms and models of the turbulent boundary layers at transcritical conditions PHYSICAL REVIEW FLUIDS Li, F., Zhang, W., Ihme, M. 2024; 9 (10)

  View details for DOI 10.1103/PhysRevFluids.9.104602

  View details for Web of Science ID 001339185100002

• A high-order diffused-interface approach for two-phase compressible flow simulations using a discontinuous Galerkin framework JOURNAL OF COMPUTATIONAL PHYSICS Tonicello, N., Ihme, M. 2024; 508

  View details for DOI 10.1016/j.jcp.2024.112983

  View details for Web of Science ID 001226543600001

• Small-scale turbulent characteristics in transcritical wall-bounded flows JOURNAL OF FLUID MECHANICS Li, F., Zhang, W., Bai, B., Ihme, M. 2024; 986

  View details for DOI 10.1017/jfm.2024.348

  View details for Web of Science ID 001217220900001

• Analysis of weak secondary waves in a rotating detonation engine using large-eddy simulation and wavenumber-domain filtering COMBUSTION AND FLAME Vignat, G., Brouzet, D., Bonanni, M., Ihme, M. 2024; 263

  View details for DOI 10.1016/j.combustflame.2024.113387

  View details for Web of Science ID 001203659500001

• Mixtures Recomposition by Neural Nets: A Multidisciplinary Overview. Journal of chemical information and modeling Nicolle, A., Deng, S., Ihme, M., Kuzhagaliyeva, N., Ibrahim, E. A., Farooq, A. 2024

  Abstract

  Artificial Neural Networks (ANNs) are transforming how we understand chemical mixtures, providing an expressive view of the chemical space and multiscale processes. Their hybridization with physical knowledge can bridge the gap between predictivity and understanding of the underlying processes. This overview explores recent progress in ANNs, particularly their potential in the 'recomposition' of chemical mixtures. Graph-based representations reveal patterns among mixture components, and deep learning models excel in capturing complexity and symmetries when compared to traditional Quantitative Structure-Property Relationship models. Key components, such as Hamiltonian networks and convolution operations, play a central role in representing multiscale mixtures. The integration of ANNs with Chemical Reaction Networks and Physics-Informed Neural Networks for inverse chemical kinetic problems is also examined. The combination of sensors with ANNs shows promise in optical and biomimetic applications. A common ground is identified in the context of statistical physics, where ANN-based methods iteratively adapt their models by blending their initial states with training data. The concept of mixture recomposition unveils a reciprocal inspiration between ANNs and reactive mixtures, highlighting learning behaviors influenced by the training environment.

  View details for DOI 10.1021/acs.jcim.3c01633

  View details for PubMedID 38284618

• A versatile pressure-cell design for studying ultrafast molecular-dynamics in supercritical fluids using coherent multi-pulse x-ray scattering. The Review of scientific instruments Muhunthan, P., Li, H., Vignat, G., Toro, E. R., Younes, K., Sun, Y., Sokaras, D., Weiss, T., Rajkovic, I., Osaka, T., Inoue, I., Song, S., Sato, T., Zhu, D., Fulton, J. L., Ihme, M. 2024; 95 (1)

  Abstract

  Supercritical fluids (SCFs) can be found in a variety of environmental and industrial processes. They exhibit an anomalous thermodynamic behavior, which originates from their fluctuating heterogeneous micro-structure. Characterizing the dynamics of these fluids at high temperature and high pressure with nanometer spatial and picosecond temporal resolution has been very challenging. The advent of hard x-ray free electron lasers has enabled the development of novel multi-pulse ultrafast x-ray scattering techniques, such as x-ray photon correlation spectroscopy (XPCS) and x-ray pump x-ray probe (XPXP). These techniques offer new opportunities for resolving the ultrafast microscopic behavior in SCFs at unprecedented spatiotemporal resolution, unraveling the dynamics of their micro-structure. However, harnessing these capabilities requires a bespoke high-pressure and high-temperature sample system that is optimized to maximize signal intensity and address instrument-specific challenges, such as drift in beamline components, x-ray scattering background, and multi-x-ray-beam overlap. We present a pressure cell compatible with a wide range of SCFs with built-in optical access for XPCS and XPXP and discuss critical aspects of the pressure cell design, with a particular focus on the design optimization for XPCS.

  View details for DOI 10.1063/5.0158497

  View details for PubMedID 38170817

• Experiment and modeling of stochastic ignition and combustion of fuel droplets impacting a hot surface PROCEEDINGS OF THE COMBUSTION INSTITUTE Ly, N., Ma, Y., Vignat, G., Hashimoto, N., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105747

  View details for Web of Science ID 001313236000001

• Ensemble predictions of laser ignition with a hybrid stochastic physics-embedded deep-learning framework PROCEEDINGS OF THE COMBUSTION INSTITUTE Chung, W., Laurent, C., Passiatore, D., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105304

  View details for Web of Science ID 001283962900001

• Artificial intelligence as a catalyst for combustion science and engineering PROCEEDINGS OF THE COMBUSTION INSTITUTE Ihme, M., Chung, W. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105730

  View details for Web of Science ID 001297183300001

• Analysis of residence time distribution in a cavity-stabilized scramjet combustor PROCEEDINGS OF THE COMBUSTION INSTITUTE Bonanni, M., Norris, A., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105690

  View details for Web of Science ID 001297807500001

• Experimental demonstration of a two-stage porous media burner for low-emission ammonia combustion PROCEEDINGS OF THE COMBUSTION INSTITUTE Vignat, G., Zirwes, T., Boigne, E., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105491

  View details for Web of Science ID 001297652000001

• Augmenting filtered flame front displacement models for LES using machine learning with a <i>posteriori</i> simulations PROCEEDINGS OF THE COMBUSTION INSTITUTE Ho, J., Talei, M., Brouzet, D., Chung, W., Sharma, P., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105311

  View details for Web of Science ID 001260287700001

• Coupling of detonation structure and upstream inhomogeneities in a rotating detonation engine PROCEEDINGS OF THE COMBUSTION INSTITUTE Bonanni, M., Brouzet, D., Vignat, G., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105576

  View details for Web of Science ID 001278362400001

• Examining diesel-spray assisted ignition of ammonia under reactivity-controlled conditions using large-eddy simulations PROCEEDINGS OF THE COMBUSTION INSTITUTE Sharma, P., Brouzet, D., Chung, W., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105317

  View details for Web of Science ID 001262381300001

• Predictions of instantaneous temperature fields in jet-in-hot-coflow flames using a multi-scale U-Net model PROCEEDINGS OF THE COMBUSTION INSTITUTE Kildare, J. C., Chung, W., Evans, M. J., Tian, Z. F., Medwell, P. R., Ihme, M. 2024; 40 (1-4)

  View details for DOI 10.1016/j.proci.2024.105330

  View details for Web of Science ID 001266489000001

• A high-fidelity ensemble simulation framework for interrogating wildland-fire behaviour and benchmarking machine learning models INTERNATIONAL JOURNAL OF WILDLAND FIRE Wang, Q., Ihme, M., Gazen, C., Chen, Y., Anderson, J. 2024; 33 (12)

  View details for DOI 10.1071/WF24097

  View details for Web of Science ID 001360710200001

• Integrated experimental and computational analysis of porous media combustion by combining gas-phase synchrotron μCT, IR-imaging, and pore-resolved simulations COMBUSTION AND FLAME Boigne, E., Zirwes, T., Parkinson, D. Y., Vignat, G., Muhunthan, P., Barnard, H. S., MacDowell, A. A., Ihme, M. 2024; 259

  View details for DOI 10.1016/j.combustflame.2023.113132

  View details for Web of Science ID 001106259400001

• Analysis of direct and indirect noise in a next-generation aviation gas turbine combustor COMBUSTION AND FLAME Brouzet, D., Krisna, B., Mccormick, D., Reimann, C., Mendoza, J., Ihme, M. 2024; 260

  View details for DOI 10.1016/j.combustflame.2023.113249

  View details for Web of Science ID 001138969100001

• Autonomous screening of complex phase spaces using Bayesian optimization for SAXS measurements NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT Younes, K., Poli, M., Muhunthan, P., Rajkovic, I., Ermon, S., Weiss, T. M., Ihme, M. 2023; 1057

  View details for DOI 10.1016/j.nima.2023.168719

  View details for Web of Science ID 001088640900001

• Evaluation of Electron Tomography Capabilities for Shale Imaging. Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada Frouté, L., Boigné, E., Jolivet, I. C., Chaput, E., Creux, P., Ihme, M., Kovscek, A. R. 2023

  Abstract

  Despite the advantageous resolution of electron tomography (ET), reconstruction of three-dimensional (3D) images from multiple two-dimensional (2D) projections presents several challenges, including small signal-to-noise ratios, and a limited projection range. This study evaluates the capabilities of ET for thin sections of shale, a complex nanoporous medium. A numerical phantom with 1.24 nm pixel size is constructed based on the tomographic reconstruction of a Barnett shale. A dataset of 2D projection images is numerically generated from the 3D phantom and studied over a range of conditions. First, common reconstruction techniques are used to reconstruct the shale structure. The reconstruction uncertainty is quantified by comparing overall values of storage and transport metrics, as well as the misclassification of pore voxels compared to the phantom. We then select the most robust reconstruction technique and we vary the acquisition conditions to quantify the effect of artifacts. We find a strong agreement for large pores over the different acquisition workflows, while a wider variability exists for nanometer-scale features. The limited projection range and reconstruction are identified as the main experimental bottlenecks, thereby suggesting that sample thinning, advanced holders, and advanced reconstruction algorithms offer opportunities for improvement.

  View details for DOI 10.1093/micmic/ozad106

  View details for PubMedID 37942573

• Improving volume-averaged simulations of matrix-stabilized combustion through direct X-ray μCT characterization: Application to NH₃/H₂-air combustion COMBUSTION AND FLAME Zirwes, T., Vignat, G., Toro, E. R., Boigne, E., Younes, K., Trimis, D., Ihme, M. 2023; 257

  View details for DOI 10.1016/j.combustflame.2023.113020

  View details for Web of Science ID 001077127800001

• Accelerating Large-Eddy Simulations of Clouds With Tensor Processing Units JOURNAL OF ADVANCES IN MODELING EARTH SYSTEMS Chammas, S., Wang, Q., Schneider, T., Ihme, M., Chen, Y., Anderson, J. 2023; 15 (10)

  View details for DOI 10.1029/2023MS003619

  View details for Web of Science ID 001076336700001

• Assessing requirements for modeling radiation in diffusion flames using an analytical, non-local model COMBUSTION AND FLAME Fraga, G. C., Wu, B., Ihme, M., Zhao, X. 2023; 255

  View details for DOI 10.1016/j.combustflame.2023.112907

  View details for Web of Science ID 001030581000001

• Local Rearrangement in Adsorption Layers of Nanoconfined Ethane JOURNAL OF PHYSICAL CHEMISTRY C Simeski, F., Wu, J., Hu, S., Tsotsis, T. T., Jessen, K., Ihme, M. 2023

  View details for DOI 10.1021/acs.jpcc.3c04869

  View details for Web of Science ID 001051321700001

• Recurrent Convolutional Deep Neural Networks for Modeling Time-Resolved Wildfire Spread Behavior FIRE TECHNOLOGY Burge, J., Bonanni, M. R., Hu, R., Ihme, M. 2023

  View details for DOI 10.1007/s10694-023-01469-6

  View details for Web of Science ID 001043636900001

• LES of HCCI combustion of iso-octane/air in a flat-piston rapid compression machine PROCEEDINGS OF THE COMBUSTION INSTITUTE Chung, W., Ly, N., Ihme, M. 2023; 39 (4): 5309-5317

  View details for DOI 10.1016/j.proci.2022.07.233

  View details for Web of Science ID 001019755600001

• Combustion of lean ammonia-hydrogen fuel blends in a porous media burner PROCEEDINGS OF THE COMBUSTION INSTITUTE Vignat, G., Akoush, B., Toro, E. R., Boigne, E., Ihme, M. 2023; 39 (4): 4195-4204

  View details for DOI 10.1016/j.proci.2022.07.054

  View details for Web of Science ID 001018624900001

• Interaction of preferential evaporation and low-temperature chemistry in multicomponent counterflow spray flames PROCEEDINGS OF THE COMBUSTION INSTITUTE Bonanni, M., Ihme, M. 2023; 39 (2): 2565-2573

  View details for DOI 10.1016/j.proci.2022.06.006

  View details for Web of Science ID 001019793400001

• Wall heat transfer and flame structure transitions in stagnating spray flames PROCEEDINGS OF THE COMBUSTION INSTITUTE Mohaddes, D., Ihme, M. 2023; 39 (2): 2683-2692

  View details for DOI 10.1016/j.proci.2022.08.037

  View details for Web of Science ID 001017854300001

• Jet-entrainment sampling: A new method for extracting particles from flames PROCEEDINGS OF THE COMBUSTION INSTITUTE Michelsen, H. A., Boigne, E., Schrader, P. E., Johansson, K., Campbell, M. F., Bambha, R. P., Ihme, M. 2023; 39 (1): 847-855

  View details for DOI 10.1016/j.proci.2022.07.140

  View details for Web of Science ID 001019672300001

• The Local Electronic Structure of Supercritical CO2 from X-ray Raman Spectroscopy and Atomistic-Scale Modeling. The journal of physical chemistry letters Muhunthan, P., Paredes Mellone, O., Kroll, T., Sokaras, D., Ihme, M. 2023: 4955-4961

  Abstract

  Supercritical CO2 is encountered in several technical and natural systems related to biology, geophysics, and engineering. While the structure of gaseous CO2 has been studied extensively, the properties of supercritical CO2, particularly close to the critical point, are not well-known. In this work, we combine X-ray Raman spectroscopy, molecular dynamics simulations, and first-principles density functional theory (DFT) calculations to characterize the local electronic structure of supercritical CO2 at conditions around the critical point. The X-ray Raman oxygen K-edge spectra manifest systematic trends associated with the phase change of CO2 and the intermolecular distance. Extensive first-principles DFT calculations rationalize these observations on the basis of the 4ssigma Rydberg state hybridization. X-ray Raman spectroscopy is found to be a sensitive tool for characterizing electronic properties of CO2 under challenging experimental conditions and is demonstrated to be a unique probe for studying the electronic structure of supercritical fluids.

  View details for DOI 10.1021/acs.jpclett.3c00668

  View details for PubMedID 37216638

• Reaction nanoscopy of ion emission from sub-wavelength propanediol droplets. Nanophotonics (Berlin, Germany) Rosenberger, P., Dagar, R., Zhang, W., Majumdar, A., Neuhaus, M., Ihme, M., Bergues, B., Kling, M. F. 2023; 12 (10): 1823-1831

  Abstract

  Droplets provide unique opportunities for the investigation of laser-induced surface chemistry. Chemical reactions on the surface of charged droplets are ubiquitous in nature and can provide critical insight into more efficient processes for industrial chemical production. Here, we demonstrate the application of the reaction nanoscopy technique to strong-field ionized nanodroplets of propanediol (PDO). The technique's sensitivity to the near-field around the droplet allows for the in-situ characterization of the average droplet size and charge. The use of ultrashort laser pulses enables control of the amount of surface charge by the laser intensity. Moreover, we demonstrate the surface chemical sensitivity of reaction nanoscopy by comparing droplets of the isomers 1,2-PDO and 1,3-PDO in their ion emission and fragmentation channels. Referencing the ion yields to gas-phase data, we find an enhanced production of methyl cations from droplets of the 1,2-PDO isomer. Density functional theory simulations support that this enhancement is due to the alignment of 1,2-PDO molecules on the surface. The results pave the way towards spatio-temporal observations of charge dynamics and surface reactions on droplets.

  View details for DOI 10.1515/nanoph-2022-0714

  View details for PubMedID 39635141

  View details for PubMedCentralID PMC11501279

• Analysis of ducted fuel injection at high-pressure transcritical conditions using large-eddy simulations INTERNATIONAL JOURNAL OF ENGINE RESEARCH Guo, J., Brouzet, D., Chung, W., Ihme, M. 2023

  View details for DOI 10.1177/14680874231170659

  View details for Web of Science ID 000975650000001

• Supercritical fluids behave as complex networks. Nature communications Simeski, F., Ihme, M. 2023; 14 (1): 1996

  Abstract

  Supercritical fluids play a key role in environmental, geological, and celestial processes, and are of great importance to many scientific and engineering applications. They exhibit strong variations in thermodynamic response functions, which has been hypothesized to stem from the microstructural behavior. However, a direct connection between thermodynamic conditions and the microstructural behavior, as described by molecular clusters, remains an outstanding issue. By utilizing a first-principles-based criterion and self-similarity analysis, we identify energetically localized molecular clusters whose size distribution and connectivity exhibit self-similarity in the extended supercritical phase space. We show that the structural response of these clusters follows a complex network behavior whose dynamics arises from the energetics of isotropic molecular interactions. Furthermore, we demonstrate that a hidden variable network model can accurately describe the structural and dynamical response of supercritical fluids. These results highlight the need for constitutive models and provide a basis to relate the fluid microstructure to thermodynamic response functions.

  View details for DOI 10.1038/s41467-023-37645-z

  View details for PubMedID 37032390

• Reaction nanoscopy of ion emission from sub-wavelength propanediol droplets NANOPHOTONICS Rosenberger, P., Dagar, R., Zhang, W., Majumdar, A., Neuhaus, M., Ihme, M., Bergues, B., Kling, M. F. 2023

  View details for DOI 10.1515/nanoph-2022-0714

  View details for Web of Science ID 000964452600001

• A Review of Physics-Informed Machine Learning in Fluid Mechanics ENERGIES Sharma, P., Chung, W., Akoush, B., Ihme, M. 2023; 16 (5)

  View details for DOI 10.3390/en16052343

  View details for Web of Science ID 000948273400001

• Experimental and numerical investigation of flame stabilization and pollutant formation in matrix stabilized ammonia-hydrogen combustion COMBUSTION AND FLAME Vignat, G., Zirwes, T., Toro, E. R., Younes, K., Boigne, E., Muhunthan, P., Simitz, L., Trimis, D., Ihme, M. 2023; 250

  View details for DOI 10.1016/j.combustflame.2023.112642

  View details for Web of Science ID 000945070400001

• Cost-constrained adaptive simulations of transient spray combustion in a gas turbine combustor COMBUSTION AND FLAME Mohaddes, D., Brouzet, D., Ihme, M. 2023; 249

  View details for DOI 10.1016/j.combustflame.2022.112530

  View details for Web of Science ID 000928280800001

• Regimes of evaporation and mixing behaviors of nanodroplets at transcritical conditions FUEL Ly, N., Majumdar, A., Ihme, M. 2023; 331

  View details for DOI 10.1016/j.fuel.2022.125870

  View details for Web of Science ID 000874538100008

• A high-resolution large-eddy simulation framework for wildland fire predictions using TensorFlow INTERNATIONAL JOURNAL OF WILDLAND FIRE Wang, Q., Ihme, M., Linn, R. R., Chen, Y., Yang, V., Sha, F., Clements, C., Mcdanold, J. S., Anderson, J. 2023; 32 (12): 1711-1725

  View details for DOI 10.1071/WF22225

  View details for Web of Science ID 001134083500012

• Turbulence in Focus: Benchmarking Scaling Behavior of 3D Volumetric Super-Resolution with BLASTNet 2.0 Data Chung, W., Akoush, B., Sharma, P., Tamkin, A., Jung, K., Chen, J. H., Guo, J., Brouzet, D., Talei, M., Savard, B., Poludnenko, A. Y., Ihme, M., Oh, A., Neumann, T., Globerson, A., Saenko, K., Hardt, M., Levine, S. NEURAL INFORMATION PROCESSING SYSTEMS (NIPS). 2023

  View details for Web of Science ID 001230083401025

• Dynamics and structure of detonations in stratified product-gas diluted mixtures PROCEEDINGS OF THE COMBUSTION INSTITUTE Brouzet, D., Vignat, G., Ihme, M. 2023; 39 (3): 2855-2864

  View details for DOI 10.1016/j.proci.2022.07.173

  View details for Web of Science ID 001017579200001

• Analysis of real-fluid thermodynamic effects on turbulent statistics in transcritical channel flows Physical Review Fluids Li, F., Guo, J., Bai, B., Ihme, M. 2023; 8 (2): 024605

  View details for DOI 10.1103/PhysRevFluids.8.024605

• Corrosive Influence of Carbon Dioxide on Crack Initiation in Quartz: Comparison With Liquid Water and Vacuum Environments Journal of Geophysical Research: Solid Earth Simeski, F., Ihme, M. 2023; 128 (1)

  View details for DOI 10.1029/2022JB025624

• The dynamics of non-premixed flames subjected to a transverse acoustic mode COMBUSTION AND FLAME Brouzet, D., You, S., Plascencia, M. A., Roa, M., Ihme, M. 2022; 246

  View details for DOI 10.1016/j.combustflame.2022.112330

  View details for Web of Science ID 000933917600001

• BLASTNet: A call for community-involved big data in combustion machine learning APPLICATIONS IN ENERGY AND COMBUSTION SCIENCE Chung, W., Jung, K., Chen, J. H., Ihme, M. 2022; 12

  View details for DOI 10.1016/j.jaecs.2022.100087

  View details for Web of Science ID 001035714800008

• Computing Thermodynamic Properties of Fluids Augmented by Nanoconfinement: Application to Pressurized Methane. The journal of physical chemistry. B Singh, N., Simeski, F., Ihme, M. 2022

  Abstract

  Nanoconfined fluids exhibit remarkably different thermodynamic behavior compared to the bulk phase. These confinement effects render predictions of thermodynamic quantities of nanoconfined fluids challenging. In particular, confinement creates a spatially varying density profile near the wall that is primarily responsible for adsorption and capillary condensation behavior. Significant fluctuations in thermodynamic quantities, inherent in such nanoscale systems, coupled to strong fluid-wall interactions give rise to this near-wall density profile. Empirical models have been proposed to explain and model these effects, yet no first-principles based formulation has been developed. We present a statistical mechanics framework that embeds such a coupling to describe the effect of the fluid-wall interaction in amplifying the near-wall density behavior for compressible gases at elevated pressures such as pressurized methane in confinement. We show that the proposed theory predicts accurately the adsorbed layer thickness as obtained with small-angle neutron scattering measurements. Furthermore, the predictions of density under confinement from the proposed theory are shown to be in excellent agreement with available experimental and atomistic simulations data for a range of temperatures for nanoconfined methane. While the framework is presented for evaluating the near-wall density, owing to its rigorous foundation in statistical mechanics, the proposed theory can also be generalized for predicting phase-transition and nonequilibrium transport of nanoconfined fluids.

  View details for DOI 10.1021/acs.jpcb.2c04347

  View details for PubMedID 36279403

• Simulations of Dusty Flows over Full-Scale Capsule During Martian Entry JOURNAL OF SPACECRAFT AND ROCKETS Ching, E. J., Singh, N., Ihme, M. 2022

  View details for DOI 10.2514/1.A35278

  View details for Web of Science ID 000843459800001

• Turbulence-induced bias in time-averaged laser absorption tomography of correlated concentration and temperature fields with a first-order correction COMBUSTION AND FLAME Wei, C., Perakis, N., Pineda, D., Egolfopoulos, F. N., Ihme, M., Spearrin, R. 2022; 242

  View details for DOI 10.1016/j.combustflame.2022.112210

  View details for Web of Science ID 000871069200011

• Destabilization of binary mixing layer in supercritical conditions JOURNAL OF FLUID MECHANICS Ly, N., Ihme, M. 2022; 945

  View details for DOI 10.1017/jfm.2022.570

  View details for Web of Science ID 000828307200001

• <p>Combustion machine learning: Principles, progress and prospects</p> PROGRESS IN ENERGY AND COMBUSTION SCIENCE Ihme, M., Chung, W., Mishra, A. 2022; 91

  View details for DOI 10.1016/j.pecs.2022.101010

  View details for Web of Science ID 000798843400001

• On the hot surface ignition of a wall-stagnating spray flame COMBUSTION AND FLAME Mohaddes, D., Ihme, M. 2022; 240

  View details for DOI 10.1016/j.combustflame.2022.111988

  View details for Web of Science ID 000777798300003

• Interpretable data-driven methods for subgrid-scale closure in LES for transcritical LOX/GCH4 combustion COMBUSTION AND FLAME Chung, W., Mishra, A., Ihme, M. 2022; 239

  View details for DOI 10.1016/j.combustflame.2021.111758

  View details for Web of Science ID 000799944700005

• ATensorFlow simulation framework for scientific computing of fluid flows on tensor processing units COMPUTER PHYSICS COMMUNICATIONS Wang, Q., Ihme, M., Chen, Y., Anderson, J. 2022; 274

  View details for DOI 10.1016/j.cpc.2022.108292

  View details for Web of Science ID 000754665300003

• Computation of hypersonic viscous flows with the thermally perfect gas model using a discontinuous Galerkin method INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS Ching, E. J., Bensassi, K., Lv, Y., Ihme, M. 2022

  View details for DOI 10.1002/fld.5079

  View details for Web of Science ID 000783712200001

• Chemical and Reactive Transport Processes Associated with Hydraulic Fracturing of Unconventional Oil/Gas Shales. Chemical reviews Jew, A. D., Druhan, J. L., Ihme, M., Kovscek, A. R., Battiato, I., Kaszuba, J. P., Bargar, J. R., Brown, G. E. 2022

  Abstract

  Hydraulic fracturing of unconventional oil/gas shales has changed the energy landscape of the U.S. Recovery of hydrocarbons from tight, hydraulically fractured shales is a highly inefficient process, with estimated recoveries of <25% for natural gas and <5% for oil. This review focuses on the complex chemical interactions of additives in hydraulic fracturing fluid (HFF) with minerals and organic matter in oil/gas shales. These interactions are intended to increase hydrocarbon recovery by increasing porosities and permeabilities of tight shales. However, fluid-shale interactions result in the dissolution of shale minerals and the release and transport of chemical components. They also result in mineral precipitation in the shale matrix, which can reduce permeability, porosity, and hydrocarbon recovery. Competition between mineral dissolution and mineral precipitation processes influences the amounts of oil and gas recovered. We review the temporal/spatial origins and distribution of unconventional oil/gas shales from mudstones and shales, followed by discussion of their global and U.S. distributions and compositional differences from different U.S. sedimentary basins. We discuss the major types of chemical additives in HFF with their intended purposes, including drilling muds. Fracture distribution, porosity, permeability, and the identity and molecular-level speciation of minerals and organic matter in oil/gas shales throughout the hydraulic fracturing process are discussed. Also discussed are analysis methods used in characterizing oil/gas shales before and after hydraulic fracturing, including permeametry and porosimetry measurements, X-ray diffraction/Rietveld refinement, X-ray computed tomography, scanning/transmission electron microscopy, and laboratory- and synchrotron-based imaging/spectroscopic methods. Reactive transport and spatial scaling are discussed in some detail in order to relate fundamental molecular-scale processes to fluid transport. Our review concludes with a discussion of potential environmental impacts of hydraulic fracturing and important knowledge gaps that must be bridged to achieve improved mechanistic understanding of fluid transport in oil/gas shales.

  View details for DOI 10.1021/acs.chemrev.1c00504

  View details for PubMedID 35404590

• General Drag Coefficient for Flow over Spherical Particles AIAA JOURNAL Singh, N., Kroells, M., Li, C., Ching, E., Ihme, M., Hogan, C. J., Schwartzentruber, T. E. 2022; 60 (2): 587-597

  View details for DOI 10.2514/1.J060648

  View details for Web of Science ID 000802220400005

• Structural analysis of biomass pyrolysis and oxidation using in-situ X-ray computed tomography COMBUSTION AND FLAME Boigne, E., Bennett, N., Wang, A., Ihme, M. 2022; 235

  View details for DOI 10.1016/j.combustflame.2021.111737

  View details for Web of Science ID 000735883000009

• Quail: A lightweight open-source discontinuous Galerkin code in Python for teaching and prototyping SOFTWAREX Ching, E. J., Bornhoft, B., Lasemi, A., Ihme, M. 2022; 17

  View details for DOI 10.1016/j.softx.2022.100982

  View details for Web of Science ID 000769008600043

• Towards Data-Informed Motion Artifact Reduction in Quantitative CT Using Piecewise Linear Interpolation IEEE TRANSACTIONS ON COMPUTATIONAL IMAGING Boigne, E., Parkinson, D. Y., Ihme, M. 2022; 8: 917-932

  View details for DOI 10.1109/TCI.2022.3215096

  View details for Web of Science ID 000875883500001

• Structure of the thermal boundary layer in turbulent channel flows at transcritical conditions Journal of Fluid Mechanics Guo, J., Yang, X. I., Ihme, M. 2022; 934 (A45)

  View details for DOI 10.1017/jfm.2021.1157

• Quantitative X-ray computed tomography: Prospects for detailed in-situ imaging in bench-scale fire measurements FIRE SAFETY JOURNAL Boigne, E., Bennett, N., Wang, A., Ihme, M. 2021; 126

  View details for DOI 10.1016/j.firesaf.2021.103476

  View details for Web of Science ID 000709991300002

• Imaging the short-lived hydroxyl-hydronium pair in ionized liquid water. Science (New York, N.Y.) Lin, M., Singh, N., Liang, S., Mo, M., Nunes, J. P., Ledbetter, K., Yang, J., Kozina, M., Weathersby, S., Shen, X., Cordones, A. A., Wolf, T. J., Pemmaraju, C. D., Ihme, M., Wang, X. J. 2021; 374 (6563): 92-95

  Abstract

  [Figure: see text].

  View details for DOI 10.1126/science.abg3091

  View details for PubMedID 34591617

• Heat transfer augmentation by recombination reactions in turbulent reacting boundary layers at elevated pressures INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER Perakis, N., Haidn, O. J., Ihme, M. 2021; 178

  View details for DOI 10.1016/j.ijheatmasstransfer.2021.121628

  View details for Web of Science ID 000684958400003

• Infrasound Radiation From Impulsive Volcanic Eruptions: Nonlinear Aeroacoustic 2D Simulations JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH Watson, L. M., Dunham, E. M., Mohaddes, D., Labahn, J., Jaravel, T., Ihme, M. 2021; 126 (9)

  View details for DOI 10.1029/2021JB021940

  View details for Web of Science ID 000703087900066

• Development of a particle collision algorithm for discontinuous Galerkin simulations of compressible multiphase flows JOURNAL OF COMPUTATIONAL PHYSICS Ching, E. J., Ihme, M. 2021; 436

  View details for DOI 10.1016/j.jcp.2021.110319

  View details for Web of Science ID 000647748900003

• Efficient projection kernels for discontinuous Galerkin simulations of disperse multiphase flows on arbitrary curved elements JOURNAL OF COMPUTATIONAL PHYSICS Ching, E. J., Ihme, M. 2021; 435

  View details for DOI 10.1016/j.jcp.2021.110266

  View details for Web of Science ID 000641452200005

• Hot surface ignition of a wall-impinging fuel spray: Modeling and analysis using large-eddy simulation COMBUSTION AND FLAME Mohaddes, D., Boettcher, P., Ihme, M. 2021; 228: 443–56

  View details for DOI 10.1016/j.combustflame.2021.02.025

  View details for Web of Science ID 000640908600002

• Analysis of droplet evaporation in isotropic turbulence through droplet-resolved DNS INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER Dodd, M. S., Mohaddes, D., Ferrante, A., Ihme, M. 2021; 172

  View details for DOI 10.1016/j.ijheatmasstransfer.2021.121157

  View details for Web of Science ID 000641142400034

• Effects of evaporation on chemical reactions in counterflow spray flames PHYSICS OF FLUIDS Xie, W., Wu, W., Ren, Z., Liu, H., Ihme, M. 2021; 33 (6)

  View details for DOI 10.1063/5.0046313

  View details for Web of Science ID 000677517800012

• A discontinuous Galerkin method for wall-modeled large-eddy simulations COMPUTERS & FLUIDS Lv, Y., Yang, X. A., Park, G., Ihme, M. 2021; 222

  View details for DOI 10.1016/j.compfluid.2021.104933

  View details for Web of Science ID 000641584500011

• Limitations of flamelet formulation for modeling turbulent pool fires COMBUSTION AND FLAME Wu, B., Ihme, M., Zhao, X. 2021; 227: 346–58

  View details for DOI 10.1016/j.combustflame.2021.01.023

  View details for Web of Science ID 000638276000002

• Sensitivity of Hypersonic Dusty Flows to Physical Modeling of the Particle Phase JOURNAL OF SPACECRAFT AND ROCKETS Ching, E., Barnhardt, M., Ihme, M. I. 2021; 58 (3): 653-667

  View details for DOI 10.2514/1.A34810

  View details for Web of Science ID 000672531200007

• Data-assisted combustion simulations with dynamic submodel assignment using random forests COMBUSTION AND FLAME Chung, W., Mishra, A., Perakis, N., Ihme, M. 2021; 227: 172–85

  View details for DOI 10.1016/j.combustflame.2020.12.041

  View details for Web of Science ID 000638276500002

• Using adjoint-based optimization to enhance ignition in non-premixed jets PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Qadri, U., Magri, L., Ihme, M., Schmid, P. J. 2021; 477 (2245)

  View details for DOI 10.1098/rspa.2020.0472

  View details for Web of Science ID 000608013600001

• Using adjoint-based optimization to enhance ignition in non-premixed jets. Proceedings. Mathematical, physical, and engineering sciences Qadri, U. A., Magri, L., Ihme, M., Schmid, P. J. 2021; 477 (2245): 20200472

  Abstract

  Gradient-based optimization is used to reliably and optimally induce ignition in three examples of laminar non-premixed mixture configurations. Using time-integrated heat release as a cost functional, the non-convex optimization problem identified optimal energy source locations that coincide with the stoichiometric local mixture fraction surface for short optimization horizons, while for longer horizons, the hydrodynamics plays an increasingly important role and a balance between flow and chemistry features determines non-trivial optimal ignition locations. Rather than identifying a single optimal ignition location, the results of this study show that there may be several equally good ignition locations in a given flow configuration.

  View details for DOI 10.1098/rspa.2020.0472

  View details for PubMedID 33642926

  View details for PubMedCentralID PMC7897636

• Analysis of low-temperature chemistry in a turbulent swirling spray flame near lean blow-out PROCEEDINGS OF THE COMBUSTION INSTITUTE Mohaddes, D., Xie, W., Ihme, M. 2021; 38 (3): 3435-3443

  View details for DOI 10.1016/j.proci.2020.08.030

  View details for Web of Science ID 000651830800017

• Structural analysis and regime diagrams of laminar counterflow spray flames with low-temperature chemistry PROCEEDINGS OF THE COMBUSTION INSTITUTE Xie, W., Govindaraju, P. B., Ren, Z., Ihme, M. 2021; 38 (2): 3193-3200

  View details for DOI 10.1016/j.proci.2020.06.274

  View details for Web of Science ID 000651830700013

• Pore-resolved simulations of porous media combustion with conjugate heat transfer PROCEEDINGS OF THE COMBUSTION INSTITUTE Ferguson, J. C., Sobhani, S., Ihme, M. 2021; 38 (2): 2127-2134

  View details for DOI 10.1016/j.proci.2020.06.064

  View details for Web of Science ID 000651831800025

• Investigation of CO recombination in the boundary layer of CH4/O-2 rocket engines PROCEEDINGS OF THE COMBUSTION INSTITUTE Perakis, N., Haidn, O. J., Ihme, M. 2021; 38 (4): 6403-6411

  View details for DOI 10.1016/j.proci.2020.07.080

  View details for Web of Science ID 000695468600017

• Stability diagram and blow-out mechanisms of turbulent non-premixed combustion PROCEEDINGS OF THE COMBUSTION INSTITUTE Li, D., Ihme, M. 2021; 38 (4): 6337-6344

  View details for DOI 10.1016/j.proci.2020.06.225

  View details for Web of Science ID 000695468600010

• Kinetics for the hydrolysis of Ti(OC3H7)(4) : A molecular dynamics simulation study PROCEEDINGS OF THE COMBUSTION INSTITUTE Wei, J., Ostadhossein, A., Li, S., Ihme, M. 2021; 38 (1): 1433-1440

  View details for DOI 10.1016/j.proci.2020.06.345

  View details for Web of Science ID 000667311600017

• Analysis of core-noise contributions in a realistic gas-turbine combustor operated near lean blow-out PROCEEDINGS OF THE COMBUSTION INSTITUTE Shao, C., Maeda, K., Ihme, M. 2021; 38 (4): 6203-6211

  View details for DOI 10.1016/j.proci.2020.07.078

  View details for Web of Science ID 000640371900017

• Experimental feasibility of tailored porous media burners enabled via additive manufacturing PROCEEDINGS OF THE COMBUSTION INSTITUTE Sobhani, S., Muhunthan, P., Boigne, E., Mohaddes, D., Ihme, M. 2021; 38 (4): 6713-6722

  View details for DOI 10.1016/j.proci.2020.06.120

  View details for Web of Science ID 000640356100005

• Pareto-efficient combustion framework for predicting transient ignition dynamics in turbulent flames: Application to a pulsed jet-in-hot-coflow flame COMBUSTION AND FLAME Douasbin, Q., Ihme, M., Arndt, C. 2021; 223: 153–65

  View details for DOI 10.1016/j.combustflame.2020.09.031

  View details for Web of Science ID 000599749200003

• Carbon oxidation in turbulent premixed jet flames: A comparative experimental and numerical study of ethylene, n-heptane, and toluene COMBUSTION AND FLAME Pineda, D., Paxton, L., Perakis, N., Wei, C., Luna, S., Kahouli, H., Ihme, M., Egolfopoulos, F. N., Spearrin, R. 2020; 221: 371–83

  View details for DOI 10.1016/j.combustflame.2020.08.008

  View details for Web of Science ID 000577974300036

• Thermodynamic cycle analysis of superadiabatic matrix-stabilized combustion for gas turbine engines ENERGY Mohaddes, D., Chang, C. T., Ihme, M. 2020; 207

  View details for DOI 10.1016/j.energy.2020.118171

  View details for Web of Science ID 000558533200013

• Modeling Heat-Shield Erosion due to Dust Particle Impacts for Martian Entries Palmer, G., Ching, E., Ihme, M., Allofs, D., Guelhan, A. AMER INST AERONAUTICS ASTRONAUTICS. 2020: 857–75

  View details for DOI 10.2514/1.A34744

  View details for Web of Science ID 000575138100001

• StanShock: a gas-dynamic model for shock tube simulations with non-ideal effects and chemical kinetics SHOCK WAVES Grogan, K., Ihme, M. 2020; 30 (4): 425-438

  View details for DOI 10.1007/s00193-019-00935-x

  View details for Web of Science ID 000531816700007

• Additive Manufacturing of Tailored Macroporous Ceramic Structures for High-Temperature Applications ADVANCED ENGINEERING MATERIALS Sobhani, S., Allan, S., Muhunthan, P., Boigne, E., Ihme, M. 2020

  View details for DOI 10.1002/adem.202000158

  View details for Web of Science ID 000535288500001

• A two-way coupled Euler-Lagrange method for simulating multiphase flows with discontinuous Galerkin schemes on arbitrary curved elements JOURNAL OF COMPUTATIONAL PHYSICS Ching, E. J., Brill, S. R., Barnhardt, M., Ihme, M. 2020; 405

  View details for DOI 10.1016/j.jcp.2019.109096

  View details for Web of Science ID 000514823000019

• Experimental investigation of lean premixed pre-vaporized liquid-fuel combustion in porous media burners at elevated pressures up to 20 bar COMBUSTION AND FLAME Sobhani, S., Legg, J., Bartz, D. F., Kojima, J. J., Chang, C. T., Sullivan, J. D., Moder, J. P., Ihme, M. 2020; 212: 123–34

  View details for DOI 10.1016/j.combustflame.2019.10.033

  View details for Web of Science ID 000515192500010

• Simultaneous in-situ measurements of gas temperature and pyrolysis of biomass smoldering via X-ray computed tomography. Proceedings of the Combustion Institute Boigne, E., Bennett, N. R., Wang, A., Mohri, K., Ihme, M. 2020

  View details for DOI 10.1016/j.proci.2020.06.070

• Modeling Adsorption in Silica Pores via Minkowski Functionals and Molecular Electrostatic Moments Energies Simeski, F., Boelens, A. M., Ihme, M. 2020; 13 (22)

  View details for DOI 10.3390/en13225976

• Ensemble Kalman Filter for Assimilating Experimental Data into Large-Eddy Simulations of Turbulent Flows FLOW TURBULENCE AND COMBUSTION Labahn, J. W., Wu, H., Harris, S. R., Coriton, B., Frank, J. H., Ihme, M. 2019

  View details for DOI 10.1007/s10494-019-00093-1

  View details for Web of Science ID 000500678600002

• Data Assimilation and Optimal Calibration in Nonlinear Models of Flame Dynamics JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER-TRANSACTIONS OF THE ASME Yu, H., Jaravel, T., Ihme, M., Juniper, M. P., Magri, L. 2019; 141 (12)

  View details for DOI 10.1115/1.4044378

  View details for Web of Science ID 000506865000010

• Molecular diffusion and phase stability in high-pressure combustion COMBUSTION AND FLAME Yao, M. X., Hickey, J., Ma, P. C., Ihme, M. 2019; 210: 302–14

  View details for DOI 10.1016/j.combustflame.2019.08.036

  View details for Web of Science ID 000493856200023

• Numerical Analysis of Heat and Mass Transfer Coupled With Gaseous Fuel Injection in Reactive Porous Media JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME Cheng, Z., Yang, J., Guo, Z., Fu, P., Ihme, M., Wang, Q. 2019; 141 (11)

  View details for DOI 10.1115/1.4044365

  View details for Web of Science ID 000493293000015

• Efficient time-stepping techniques for simulating turbulent reactive flows with stiff chemistry COMPUTER PHYSICS COMMUNICATIONS Wu, H., Ma, P. C., Ihme, M. 2019; 243: 81–96

  View details for DOI 10.1016/j.cpc.2019.04.016

  View details for Web of Science ID 000474316900008

• Closure of the scalar dissipation rate in the spray flamelet equations through a transport equation for the gradient of the mixture fraction COMBUSTION AND FLAME Olguin, H., Scholtissek, A., Gonzalez, S., Gonzalez, F., Ihme, M., Hasse, C., Gutheil, E. 2019; 208: 330–50

  View details for DOI 10.1016/j.combustflame.2019.05.033

  View details for Web of Science ID 000488145100028

• A regularized deconvolution model for sub-grid dispersion in large eddy simulation of turbulent spray flames COMBUSTION AND FLAME Wang, Q., Zhao, X., Ihme, M. 2019; 207: 89–100

  View details for DOI 10.1016/j.combustflame.2019.05.032

  View details for Web of Science ID 000481566600008

• Examination of diesel spray combustion in supercritical ambient fluid using large-eddy simulations INTERNATIONAL JOURNAL OF ENGINE RESEARCH Chung, W., Ma, P. C., Ihme, M. 2019

  View details for DOI 10.1177/1468087419868388

  View details for Web of Science ID 000481040000001

• A regularized deconvolution method for turbulent closure modeling in implicitly filtered large-eddy simulation COMBUSTION AND FLAME Wang, Q., Ihme, M. 2019; 204: 341–55

  View details for DOI 10.1016/j.combustflame.2019.03.009

  View details for Web of Science ID 000468377000029

• On the numerical behavior of diffuse-interface methods for transcritical real-fluids simulations INTERNATIONAL JOURNAL OF MULTIPHASE FLOW Ma, P. C., Wu, H., Banuti, D. T., Ihme, M. 2019; 113: 231–49

  View details for DOI 10.1016/j.ijmultiphaseflow.2019.01.015

  View details for Web of Science ID 000469153500018

• X-ray Computed Tomography for Flame-Structure Analysis of Laminar Premixed Flames. Combustion and flame Boigne, E., Muhunthan, P., Mohaddes, D., Wang, Q., Sobhani, S., Hinshaw, W., Ihme, M. 2019; 200: 142–54

  Abstract

  Quantitative X-ray computed tomography (XCT) diagnostics for reacting flows are developed and demonstrated in application to premixed flames in open and optically inaccessible geometries. A laboratory X-ray scanner is employed to investigate methane/air flames that were diluted with krypton as an inert radiodense tracer gas. Effects of acquisition rate and tracer gas concentration on the signal-to-noise ratio are examined. It is shown that statistically converged three-dimensional attenuation measurements can be obtained with limited impact from the tracer gas and within an acceptable acquisition time. Specific aspects of the tomographic reconstruction and the experimental procedure are examined, with particular emphasis on the quantification of experimental uncertainties. A method is developed to determine density and temperature from the X-ray attenuation measurements. These experiments are complemented by one- and multi-dimensional calculations to quantify the influence of krypton on the flame behavior. To demonstrate the merit of XCT for optically inaccessible flames, measurements of a complex flame geometry in a tubular confinement are performed. The use of a coflow to provide a uniform tracer-gas concentration is shown to improve the quantitative temperature evaluation. These measurements demonstrate the viability of XCT for flame-structure analysis and multi-dimensional temperature measurements using laboratory X-ray systems. Further opportunities for improving this diagnostic are discussed.

  View details for PubMedID 30532316

• X-ray computed tomography for flame-structure analysis of laminar premixed flames COMBUSTION AND FLAME Boigne, E., Muhunthan, P., Mohaddes, D., Wang, Q., Sobhani, S., Hinshaw, W., Ihme, M. 2019; 200: 142–54

  View details for DOI 10.1016/j.combustflame.2018.11.015

  View details for Web of Science ID 000458089500015

• Error-controlled kinetics reduction based on non-linear optimization and sensitivity analysis COMBUSTION AND FLAME Jaravel, T., Wu, H., Ihme, M. 2019; 200: 192–206

  View details for DOI 10.1016/j.combustflame.2018.11.007

  View details for Web of Science ID 000458089500018

• Large-eddy simulations of transcritical injection and auto-ignition using diffuse-interface method and finite-rate chemistry PROCEEDINGS OF THE COMBUSTION INSTITUTE Ma, P. C., Wu, H., Jaravel, T., Bravo, L., Ihme, M. 2019; 37 (3): 3303–10

  View details for DOI 10.1016/j.proci.2018.05.063

  View details for Web of Science ID 000456628600075

• Functionalization of 2D materials for enhancing OER/ORR catalytic activity in Li–oxygen batteries Communications Chemistry Ostadhossein, A., Guo, J., Simeski, F., Ihme, M. 2019; 2 (95)

  View details for DOI 10.1038/s42004-019-0196-2

• Modulation of heat transfer for extended flame stabilization in porous media burners via topology gradation PROCEEDINGS OF THE COMBUSTION INSTITUTE Sobhani, S., Mohaddes, D., Boigne, E., Muhunthan, P., Ihme, M. 2019; 37 (4): 5697–5704

  View details for DOI 10.1016/j.proci.2018.05.155

  View details for Web of Science ID 000457095600156

• A new ignition time model applied to super knock PROCEEDINGS OF THE COMBUSTION INSTITUTE Grogan, K. P., Ihme, M. 2019; 37 (3): 3487–94

  View details for DOI 10.1016/j.proci.2018.07.055

  View details for Web of Science ID 000456628600096

• Assessment of spray combustion models in large-eddy simulations of a polydispersed acetone spray flame PROCEEDINGS OF THE COMBUSTION INSTITUTE Wang, Q., Jaravel, T., Ihme, M. 2019; 37 (3): 3335–44

  View details for DOI 10.1016/j.proci.2018.06.011

  View details for Web of Science ID 000456628600079

• Coupling of turbulence on the ignition of multicomponent sprays PROCEEDINGS OF THE COMBUSTION INSTITUTE Govindaraju, P. B., Jaravel, T., Ihme, M. 2019; 37 (3): 3295–3302

  View details for DOI 10.1016/j.proci.2018.05.166

  View details for Web of Science ID 000456628600074

• Large eddy simulations of diesel-fuel injection and auto-ignition at transcritical conditions Ihme, M., Ma, P. C., Bravo, L. SAGE PUBLICATIONS LTD. 2019: 58–68

  View details for DOI 10.1177/1468087418819546

  View details for Web of Science ID 000456398900006

• DATA ASSIMILATION AND OPTIMAL CALIBRATION IN NONLINEAR MODELS OF FLAME DYNAMICS Yu, H., Jaravel, T., Ihme, M., Juniper, M. P., Magri, L., ASME AMER SOC MECHANICAL ENGINEERS. 2019

  View details for Web of Science ID 000502164700058

• Pareto-efficient combustion modeling for improved CO-emission prediction in LES of a piloted turbulent dimethyl ether jet flame PROCEEDINGS OF THE COMBUSTION INSTITUTE Wu, H., Ma, P. C., Jaravel, T., Ihme, M. 2019; 37 (2): 2267–76

  View details for DOI 10.1016/j.proci.2018.08.010

  View details for Web of Science ID 000456621500116

• Analysis of transient blow-out dynamics in a swirl-stabilized combustor using large-eddy simulations PROCEEDINGS OF THE COMBUSTION INSTITUTE Ma, P. C., Wu, H., Labahn, J. W., Jaravel, T., Ihme, M. 2019; 37 (4): 5073–82

  View details for DOI 10.1016/j.proci.2018.06.066

  View details for Web of Science ID 000457095600085

• Data assimilation using high-speed measurements and LES to examine local extinction events in turbulent flames PROCEEDINGS OF THE COMBUSTION INSTITUTE Labahn, J. W., Wu, H., Coriton, B., Frank, J. H., Ihme, M. 2019; 37 (2): 2259–66

  View details for DOI 10.1016/j.proci.2018.06.043

  View details for Web of Science ID 000456621500115

• Shock capturing for discontinuous Galerkin methods with application to predicting heat transfer in hypersonic flows JOURNAL OF COMPUTATIONAL PHYSICS Ching, E. J., Lv, Y., Gnoffob, P., Barnhardt, M., Ihme, M. 2019; 376: 54–75

  View details for DOI 10.1016/j.jcp.2018.09.016

  View details for Web of Science ID 000450337400004

• Assessment of differential diffusion effects in flamelet modeling of oxy-fuel flames COMBUSTION AND FLAME Gierth, S., Hunger, F., Popp, S., Wu, H., Ihme, M., Hasse, C. 2018; 197: 134–44

  View details for DOI 10.1016/j.combustflame.2018.07.023

  View details for Web of Science ID 000447815800014

• Thermodynamic structure of supercritical LOX-GH2 diffusion flames COMBUSTION AND FLAME Banuti, D. T., Ma, P. C., Hickey, J., Ihme, M. 2018; 196: 364–76

  View details for DOI 10.1016/j.combustflame.2018.06.016

  View details for Web of Science ID 000445848100032

• Identification of governing physical processes of irregular combustion through machine learning Grogan, K. P., Ihme, M. SPRINGER. 2018: 941-954

  View details for DOI 10.1007/s00193-018-0852-y

  View details for Web of Science ID 000444734200002

• Nonadiabatic Flamelet Formulation for Predicting Wall Heat Transfer in Rocket Engines AIAA JOURNAL Ma, P. C., Wu, H., Ihme, M., Hickey, J. 2018; 56 (6): 2336–49

  View details for DOI 10.2514/1.J056539

  View details for Web of Science ID 000433557100022

• Structure of wall-bounded flows at transcritical conditions PHYSICAL REVIEW FLUIDS Ma, P. C., Yang, X. A., Ihme, M. 2018; 3 (3)

  View details for DOI 10.1103/PhysRevFluids.3.034609

  View details for Web of Science ID 000428785000003

• Effects of Nozzle Helmholtz Number on Indirect Combustion Noise by Compositional Perturbations JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER-TRANSACTIONS OF THE ASME Magri, L., O'Brien, J., Ihme, M. 2018; 140 (3)

  View details for DOI 10.1115/1.4037914

  View details for Web of Science ID 000426056900001

• Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes SCIENTIFIC REPORTS Raju, M., van Duin, A., Ihme, M. 2018; 8: 3851

  Abstract

  New phase diagrams for water confined in graphene nanocapillaries and single-walled carbon nanotubes (CNTs) are proposed, identifying ice structures, their melting points and revealing the presence of a solid-liquid critical point. For quasi-2D water in nanocapillaries, we show through molecular-dynamics simulations that AA stacking in multilayer quasi-2D ice arises from interlayer hydrogen-bonding and is stable up to three layers, thereby explaining recent experimental observations. Detailed structural and energetic analyses show that quasi-2D water can freeze discontinuously through a first-order phase transition or continuously with a critical point. The first-order transition line extends to a continuous transition line, defined by a sharp transition in diffusivity between solid-like and liquid-like regimes. For quasi-1D water, confined in CNTs, we observe the existence of a similar critical point at intermediate densities. In addition, an end point is identified on the continuous-transition line, above which the solid and liquid phases deform continuously. The solid-liquid phase transition temperatures in CNTs are shown to be substantially higher than 273 K, confirming recent Raman spectroscopy measurements. We observe ultrafast proton and hydroxyl transport in quasi-1D and -2D ice at 300 K, exceeding those of bulk water up to a factor of five, thereby providing possible applications to fuel-cells and electrolyzers.

  View details for PubMedID 29497132

• Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination NANOSCALE Raju, M., Govindaraju, P. B., van Duin, A. T., Ihme, M. 2018; 10 (8): 3969–80

  Abstract

  Recent theoretical and experimental studies reported ultra-high water permeability and salt rejection in nanoporous single-layer graphene. However, creating and controlling the size and distribution of nanometer-scale pores pose significant challenges to application of these membranes for water desalination. Graphyne and hydrogenated graphyne have tremendous potential as ultra-permeable membranes for desalination and wastewater reclamation due to their uniform pore-distribution, atomic thickness and mechano-chemical stability. Using molecular dynamics (MD) simulations and upscale continuum analysis, the desalination performance of bare and hydrogenated α-graphyne and γ-{2,3,4}-graphyne membranes is evaluated as a function of pore size, pore geometry, chemical functionalization and applied pressure. MD simulations show that pores ranging from 20 to 50 Å2 reject in excess of 90% of the ions for pressures up to 1 GPa. Water permeability is found to range up to 85 L cm-2 day-1 MPa-1, which is up to three orders of magnitude larger than commercial seawater reverse osmosis (RO) membranes and up to ten times that of nanoporous graphene. Pore chemistry, functionalization and geometry are shown to play a critical role in modulating the water flux, and these observations are explained by water velocity, density, and energy barriers in the pores. The atomistic scale investigations are complemented by upscale continuum analysis to examine the performance of these membranes in application to cross-flow RO systems. This upscale analysis, however, shows that the significant increase in permeability, observed from MD simulations, does not fully translate to current RO systems due to transport limitations. Nevertheless, upscale calculations predict that the higher permeability of graphyne membranes would allow up to six times higher permeate recovery or up to 6% less energy consumption as compared to thin-film composite membranes at currently accessible operating conditions. Significantly higher energy savings and permeate recovery can be achieved if higher feed-flow rates can be realized.

  View details for PubMedID 29424378

• Formulation of optimal surrogate descriptions of fuels considering sensitivities to experimental uncertainties COMBUSTION AND FLAME Govindaraju, P. B., Ihme, M. 2018; 188: 337–56

  View details for DOI 10.1016/j.combustflame.2017.09.044

  View details for Web of Science ID 000424859100028

• On underresolved simulations of compressible turbulence using an entropy-bounded DG method: Solution stabilization, scheme optimization, and benchmark against a finite-volume solver COMPUTERS & FLUIDS Lv, Y., Ma, P. C., Ihme, M. 2018; 161: 89–106

  View details for DOI 10.1016/j.compfluid.2017.11.016

  View details for Web of Science ID 000423643600008

• Flamelet regime characterization for non-premixed turbulent combustion simulations COMBUSTION AND FLAME Chan, W., Ihme, M. 2017; 186: 220–35

  View details for DOI 10.1016/j.combustflame.2017.08.003

  View details for Web of Science ID 000413134100018

• Lyapunov exponent as a metric for assessing the dynamic content and predictability of large-eddy simulations PHYSICAL REVIEW FLUIDS Nastac, G., Labahn, J. W., Magri, L., Ihme, M. 2017; 2 (9)

  View details for DOI 10.1103/PhysRevFluids.2.094606

  View details for Web of Science ID 000411331000005

• A general probabilistic approach for the quantitative assessment of LES combustion models COMBUSTION AND FLAME Johnson, R., Wu, H., Ihme, M. 2017; 183: 88–101

  View details for DOI 10.1016/j.combustflame.2017.05.004

  View details for Web of Science ID 000406648300010

• Fuel effects on lean blow-out in a realistic gas turbine combustor COMBUSTION AND FLAME Esclapez, L., Ma, P. C., Mayhew, E., Xu, R., Stouffer, S., Lee, T., Wang, H., Ihme, M. 2017; 181: 82–99

  View details for DOI 10.1016/j.combustflame.2017.02.035

  View details for Web of Science ID 000403525500007

• An entropy-stable hybrid scheme for simulations of transcritical real-fluid flows JOURNAL OF COMPUTATIONAL PHYSICS Ma, P. C., lv, Y., Ihme, M. 2017; 340: 330–57

  View details for DOI 10.1016/j.jcp.2017.03.022

  View details for Web of Science ID 000401137900016

• High-order discontinuous Galerkin method for applications to multicomponent and chemically reacting flows ACTA MECHANICA SINICA Lv, Y., Ihme, M. 2017; 33 (3): 486–99

  View details for DOI 10.1007/s10409-017-0664-9

  View details for Web of Science ID 000404898900002

• Similarity law for Widom lines and coexistence lines PHYSICAL REVIEW E Banuti, D. T., Raju, M., Ihme, M. 2017; 95 (5)

  Abstract

  The coexistence line of a fluid separates liquid and gaseous states at subcritical pressures, ending at the critical point. Only recently, it became clear that the supercritical state space can likewise be divided into regions with liquidlike and gaslike properties, separated by an extension to the coexistence line. This crossover line is commonly referred to as the Widom line, and is characterized by large changes in density or enthalpy, manifesting as maxima in the thermodynamic response functions. Thus, a reliable representation of the coexistence line and the Widom line is important for sub- and supercritical applications that depend on an accurate prediction of fluid properties. While it is known for subcritical pressures that nondimensionalization with the respective species critical pressures p_{cr} and temperatures T_{cr} only collapses coexistence line data for simple fluids, this approach is used for Widom lines of all fluids. However, we show here that the Widom line does not adhere to the corresponding states principle, but instead to the extended corresponding states principle. We resolve this problem in two steps. First, we propose a Widom line functional based on the Clapeyron equation and derive an analytical, species specific expression for the only parameter from the Soave-Redlich-Kwong equation of state. This parameter is a function of the acentric factor ω and compares well with experimental data. Second, we introduce the scaled reduced pressure p_{r}^{*} to replace the previously used reduced pressure p_{r}=p/p_{cr}. We show that p_{r}^{*} is a function of the acentric factor only and can thus be readily determined from fluid property tables. It collapses both subcritical coexistence line and supercritical Widom line data over a wide range of species with acentric factors ranging from -0.38 (helium) to 0.34 (water), including alkanes up to n-hexane. By using p_{r}^{*}, the extended corresponding states principle can be applied within corresponding states principle formalism. Furthermore, p_{r}^{*} provides a theoretical foundation to compare Widom lines of different fluids.

  View details for DOI 10.1103/PhysRevE.95.052120

  View details for Web of Science ID 000401234900004

• Non-equilibrium wall-modeling for internal combustion engine simulations with wall heat transfer INTERNATIONAL JOURNAL OF ENGINE RESEARCH Ma, P. C., Greene, M., Sick, V., Ihme, M. 2017; 18 (1-2): 15-25

  View details for DOI 10.1177/1468087416686699

  View details for Web of Science ID 000395323400003

• Regularized deconvolution method for turbulent combustion modeling COMBUSTION AND FLAME Wang, Q., Ihme, M. 2017; 176: 125-142

  View details for DOI 10.1016/j.combustflame.2016.09.023

  View details for Web of Science ID 000395497700012

• Development and Analysis of Wall Models for Internal Combustion Engine Simulations Using High-speed Micro-PIV Measurements FLOW TURBULENCE AND COMBUSTION Ma, P. C., Ewan, T., Jainski, C., Lu, L., Dreizler, A., Sick, V., Ihme, M. 2017; 98 (1): 283-309

  View details for DOI 10.1007/s10494-016-9734-5

  View details for Web of Science ID 000390089400014

• Widom Lines in Binary Mixtures of Supercritical Fluids. Scientific reports Raju, M. n., Banuti, D. T., Ma, P. C., Ihme, M. n. 2017; 7 (1): 3027

  Abstract

  Recent experiments on pure fluids have identified distinct liquid-like and gas-like regimes even under supercritical conditions. The supercritical liquid-gas transition is marked by maxima in response functions that define a line emanating from the critical point, referred to as Widom line. However, the structure of analogous state transitions in mixtures of supercritical fluids has not been determined, and it is not clear whether a Widom line can be identified for binary mixtures. Here, we present first evidence for the existence of multiple Widom lines in binary mixtures from molecular dynamics simulations. By considering mixtures of noble gases, we show that, depending on the phase behavior, mixtures transition from a liquid-like to a gas-like regime via distinctly different pathways, leading to phase relationships of surprising complexity and variety. Specifically, we show that miscible binary mixtures have behavior analogous to a pure fluid and the supercritical state space is characterized by a single liquid-gas transition. In contrast, immiscible binary mixture undergo a phase separation in which the clusters transition separately at different temperatures, resulting in multiple distinct Widom lines. The presence of this unique transition behavior emphasizes the complexity of the supercritical state to be expected in high-order mixtures of practical relevance.

  View details for PubMedID 28596591

  View details for PubMedCentralID PMC5465206

• SPECIES DEPENDENCY OF THE COMPOSITIONAL INDIRECT NOISE MECHANISM O'Brien, J. D., Ihme, M., ASME AMER SOC MECHANICAL ENGINEERS. 2017

  View details for Web of Science ID 000412715300002

• EFFECTS OF NOZZLE HELMHOLTZ NUMBER ON INDIRECT COMBUSTION NOISE BY COMPOSITIONAL PERTURBATIONS Magri, L., O'Brien, J., Ihme, M., ASME AMER SOC MECHANICAL ENGINEERS. 2017

  View details for Web of Science ID 000412715300003

• Combustion and Engine-Core Noise ANNUAL REVIEW OF FLUID MECHANICS, VOL 49 Ihme, M. 2017; 49: 277-310

  View details for DOI 10.1146/annurev-fluid-122414-034542

  View details for Web of Science ID 000396042600012

• Regimes describing shock boundary layer interaction and ignition in shock tubes PROCEEDINGS OF THE COMBUSTION INSTITUTE Grogan, K. P., Ihme, M. 2017; 36 (2): 2927-2935

  View details for DOI 10.1016/j.proci.2016.06.078

  View details for Web of Science ID 000397458900145

• The role of preferential evaporation on the ignition of multicomponent fuels in a homogeneous spray/air mixture PROCEEDINGS OF THE COMBUSTION INSTITUTE Stagni, A., Esclapez, L., Govindaraju, P., Cuoci, A., Faravelli, T., Ihme, M. 2017; 36 (2): 2483-2491

  View details for DOI 10.1016/j.proci.2016.06.052

  View details for Web of Science ID 000397458900095

• The cross-scale physical-space transfer of kinetic energy in turbulent premixed flames PROCEEDINGS OF THE COMBUSTION INSTITUTE O'Brien, J., Towery, C. A., Hamlington, P. E., Ihme, M., Poludnenko, A. Y., Urzay, J. 2017; 36 (2): 1967-1975

  View details for DOI 10.1016/j.proci.2016.05.005

  View details for Web of Science ID 000397458900039

• Classification and lift-off height prediction of non-premixed MILD and autoignitive flames PROCEEDINGS OF THE COMBUSTION INSTITUTE Evans, M. J., Medwell, P. R., Wu, H., Stagni, A., Ihme, M. 2017; 36 (3): 4297-4304

  View details for DOI 10.1016/j.proci.2016.06.013

  View details for Web of Science ID 000393412600108

• Multiple-scale thermo-acoustic stability analysis of a coaxial jet combustor PROCEEDINGS OF THE COMBUSTION INSTITUTE Magri, L., See, Y., Tammisola, O., Ihme, M., Juniper, M. P. 2017; 36 (3): 3863-3871

  View details for DOI 10.1016/j.proci.2016.06.009

  View details for Web of Science ID 000393412600059

• An investigation of internal flame structure in porous media combustion via X-ray Computed Tomography PROCEEDINGS OF THE COMBUSTION INSTITUTE Dunnmon, J., Sobhani, S., Wu, M., Fahrig, R., Ihme, M. 2017; 36 (3): 4399-4408

  View details for DOI 10.1016/j.proci.2016.06.188

  View details for Web of Science ID 000393412600120

• Numerical investigation of soot-flame-vortex interaction PROCEEDINGS OF THE COMBUSTION INSTITUTE Franzelli, B., Cuoci, A., Stagni, A., Ihme, M., Faravelli, T., Candel, S. 2017; 36 (1): 753-761

  View details for DOI 10.1016/j.proci.2016.07.128

  View details for Web of Science ID 000397464200073

• Compliance of combustion models for turbulent reacting flow simulations FUEL Wu, H., Ihme, M. 2016; 186: 853-863

  View details for DOI 10.1016/j.fuel.2016.07.074

  View details for Web of Science ID 000385318600087

• Group contribution method for multicomponent evaporation with application to transportation fuels INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER Govindaraju, P. B., Ihme, M. 2016; 102: 833-845

  View details for DOI 10.1016/j.ijheatmasstransfer.2016.06.079

  View details for Web of Science ID 000382410300078

• An entropy-residual shock detector for solving conservation laws using high-order discontinuous Galerkin methods JOURNAL OF COMPUTATIONAL PHYSICS Lv, Y., See, Y. C., Ihme, M. 2016; 322: 448-472

  View details for DOI 10.1016/j.jcp.2016.06.052

  View details for Web of Science ID 000381585100024

• Compositional inhomogeneities as a source of indirect combustion noise JOURNAL OF FLUID MECHANICS Magri, L., O'Brien, J., Ihme, M. 2016; 799

  View details for DOI 10.1017/jfm.2016.397

  View details for Web of Science ID 000379141100004

• Spectral kinetic energy transfer in turbulent premixed reacting flows PHYSICAL REVIEW E Towery, C. A., Poludnenko, A. Y., Urzay, J., O'Brien, J., Ihme, M., Hamlington, P. E. 2016; 93 (5)

  Abstract

  Spectral kinetic energy transfer by advective processes in turbulent premixed reacting flows is examined using data from a direct numerical simulation of a statistically planar turbulent premixed flame. Two-dimensional turbulence kinetic-energy spectra conditioned on the planar-averaged reactant mass fraction are computed through the flame brush and variations in the spectra are connected to terms in the spectral kinetic energy transport equation. Conditional kinetic energy spectra show that turbulent small-scale motions are suppressed in the burnt combustion products, while the energy content of the mean flow increases. An analysis of spectral kinetic energy transfer further indicates that, contrary to the net down-scale transfer of energy found in the unburnt reactants, advective processes transfer energy from small to large scales in the flame brush close to the products. Triadic interactions calculated through the flame brush show that this net up-scale transfer of energy occurs primarily at spatial scales near the laminar flame thermal width. The present results thus indicate that advective processes in premixed reacting flows contribute to energy backscatter near the scale of the flame.

  View details for DOI 10.1103/PhysRevE.93.053115

  View details for Web of Science ID 000376644900015

  View details for PubMedID 27300986

• Phase transitions in quasi 1-D and 2-D nanoconfined water Raju, M., Van Duin, A., Ihme, M. AMER CHEMICAL SOC. 2016

  View details for Web of Science ID 000431903806567

• Reaxff reactive force field study of oriented attachment of TiO2 nanocrystals in non-aqueous solvents Raju, M., Penn, R., Fichthorn, K., Ihme, M. AMER CHEMICAL SOC. 2016

  View details for Web of Science ID 000431903805574

• Water desalination and selective ion-separation using single-layer graphyne and hydrogenated graphyne membranes at realistic reverse-osmosis pressures Raju, M., Van Duin, A., Ihme, M. AMER CHEMICAL SOC. 2016

  View details for Web of Science ID 000431905700784

• Characterizing spray flame-vortex interaction: A spray spectral diagram for extinction COMBUSTION AND FLAME Franzelli, B., Vie, A., Ihme, M. 2016; 163: 100-114

  View details for DOI 10.1016/j.combustflame.2015.09.006

  View details for Web of Science ID 000367278600009

• On the generalisation of the mixture fraction to a monotonic mixing-describing variable for the flamelet formulation of spray flames COMBUSTION THEORY AND MODELLING Franzelli, B., Vie, A., Ihme, M. 2015; 19 (6): 773-806

  View details for DOI 10.1080/13647830.2015.1099740

  View details for Web of Science ID 000366248600005

• A Pareto-efficient combustion framework with submodel assignment for predicting complex flame configurations COMBUSTION AND FLAME Wu, H., See, Y. C., Wang, Q., Ihme, M. 2015; 162 (11): 4208-4230

  View details for DOI 10.1016/j.combustflame.2015.06.021

  View details for Web of Science ID 000363998300013

• Characterization of scalar mixing in dense gaseous jets using X-ray computed tomography EXPERIMENTS IN FLUIDS Dunnmon, J., Sobhani, S., Kim, T. W., Kovscek, A., Ihme, M. 2015; 56 (10)

  View details for DOI 10.1007/s00348-015-2057-9

  View details for Web of Science ID 000363486500009

• Entropy-bounded discontinuous Galerkin scheme for Euler equations JOURNAL OF COMPUTATIONAL PHYSICS Lv, Y., Ihme, M. 2015; 295: 715-739

  View details for DOI 10.1016/j.jcp.2015.04.026

  View details for Web of Science ID 000354399700033

• Ignition regimes in rapid compression machines COMBUSTION AND FLAME Grogan, K. P., Goldsborough, S. S., Ihme, M. 2015; 162 (8): 3071-3080

  View details for DOI 10.1016/j.combustflame.2015.03.020

  View details for Web of Science ID 000356999700008

• An SMLD Joint PDF Model for Turbulent Non-Premixed Combustion Using the Flamelet Progress-Variable Approach FLOW TURBULENCE AND COMBUSTION Coclite, A., Pascazio, G., De Palma, P., Cutrone, L., Ihme, M. 2015; 95 (1): 97-119

  View details for DOI 10.1007/s10494-015-9609-1

  View details for Web of Science ID 000355927500005

• Quantitative model-based imaging of mid-infrared radiation from a turbulent nonpremixed jet flame and plume COMBUSTION AND FLAME Rankin, B. A., Ihme, M., Gore, J. P. 2015; 162 (4): 1275-1283

  View details for DOI 10.1016/j.combustflame.2014.10.019

  View details for Web of Science ID 000351794100032

• A multi-scale asymptotic scaling and regime analysis of flamelet equations including tangential diffusion effects for laminar and turbulent flames COMBUSTION AND FLAME Scholtissek, A., Chan, W. L., Xu, H., Hunger, F., Kolla, H., Chen, J. H., Ihme, M., Hasse, C. 2015; 162 (4): 1507-1529

  View details for DOI 10.1016/j.combustflame.2014.11.016

  View details for Web of Science ID 000351794100053

• Analysis of segregation and bifurcation in turbulent spray flames: A 3D counterflow configuration PROCEEDINGS OF THE COMBUSTION INSTITUTE Vie, A., Franzelli, B., Gao, Y., Lu, T., Wang, H., Ihme, M. 2015; 35: 1675-1683

  View details for DOI 10.1016/j.proci.2014.06.083

  View details for Web of Science ID 000348048800061

• Computational analysis of re-ignition and re-initiation mechanisms of quenched detonation waves behind a backward facing step PROCEEDINGS OF THE COMBUSTION INSTITUTE Lv, Y., Ihme, M. 2015; 35: 1963-1972

  View details for DOI 10.1016/j.proci.2014.07.041

  View details for Web of Science ID 000348048800095

• Coupling of flame geometry and combustion instabilities based on kilohertz formaldehyde PLIF measurements PROCEEDINGS OF THE COMBUSTION INSTITUTE Allison, P. M., Chen, Y., Ihme, M., Driscoll, J. F. 2015; 35: 3255-3262

  View details for DOI 10.1016/j.proci.2014.05.127

  View details for Web of Science ID 000348049500089

• Weak and strong ignition of hydrogen/oxygen mixtures in shock-tube systems PROCEEDINGS OF THE COMBUSTION INSTITUTE Grogan, K. P., Ihme, M. 2015; 35: 2181-2189

  View details for DOI 10.1016/j.proci.2014.07.074

  View details for Web of Science ID 000348048800120

• Large eddy simulation of a partially-premixed gas turbine model combustor PROCEEDINGS OF THE COMBUSTION INSTITUTE See, Y. C., Ihme, M. 2015; 35: 1225-1234

  View details for DOI 10.1016/j.proci.2014.08.006

  View details for Web of Science ID 000348048800012

• Instability of elliptic liquid jets: Temporal linear stability theory and experimental analysis PHYSICS OF FLUIDS Amini, G., Lv, Y., Dolatabadi, A., Ihme, M. 2014; 26 (11)

  View details for DOI 10.1063/1.4901246

  View details for Web of Science ID 000345578700024

• Assessment of model assumptions and budget terms of the unsteady flamelet equations for a turbulent reacting jet-in-cross-flow COMBUSTION AND FLAME Chan, W. L., Kolla, H., Chen, J. H., Ihme, M. 2014; 161 (10): 2601-2613

  View details for DOI 10.1016/j.combustflame.2014.04.007

  View details for Web of Science ID 000341905200011

• Effects of flow-field and mixture inhomogeneities on the ignition dynamics in continuous flow reactors COMBUSTION AND FLAME Wu, H., Ihme, M. 2014; 161 (9): 2317-2326

  View details for DOI 10.1016/j.combustflame.2014.02.007

  View details for Web of Science ID 000340443400010

• Discontinuous Galerkin method for multicomponent chemically reacting flows and combustion JOURNAL OF COMPUTATIONAL PHYSICS Lv, Y., Ihme, M. 2014; 270: 105-137

  View details for DOI 10.1016/j.jcp.2014.03.029

  View details for Web of Science ID 000336406200007

• Tabulated chemistry approach for diluted combustion regimes with internal recirculation and heat losses COMBUSTION AND FLAME Lamouroux, J., Ihme, M., Fiorina, B., Gicquel, O. 2014; 161 (8): 2120-2136

  View details for DOI 10.1016/j.combustflame.2014.01.015

  View details for Web of Science ID 000337990500015

• Modeling of Non-Equilibrium Homogeneous Turbulence in Rapidly Compressed Flows FLOW TURBULENCE AND COMBUSTION Hamlington, P. E., Ihme, M. 2014; 93 (1): 93-124

  View details for DOI 10.1007/s10494-014-9535-7

  View details for Web of Science ID 000338232700005

• Effects of finite-rate chemistry and detailed transport on the instability of jet diffusion flames JOURNAL OF FLUID MECHANICS See, Y. C., Ihme, M. 2014; 745: 647-681

  View details for DOI 10.1017/jfm.2014.95

  View details for Web of Science ID 000333907700027

• Subgrid-scale backscatter in reacting and inert supersonic hydrogen-air turbulent mixing layers JOURNAL OF FLUID MECHANICS O'Brien, J., Urzay, J., Ihme, M., Moin, P., Saghafian, A. 2014; 743: 554-584

  View details for DOI 10.1017/jfm.2014.62

  View details for Web of Science ID 000332844200024

• Large-eddy simulation of a piloted premixed jet burner COMBUSTION AND FLAME Chen, Y., Ihme, M. 2013; 160 (12): 2896-2910

  View details for DOI 10.1016/j.combustflame.2013.07.009

  View details for Web of Science ID 000326061700022

• Effect of gravity on capillary instability of liquid jets PHYSICAL REVIEW E Amini, G., Ihme, M., Dolatabadi, A. 2013; 87 (5)

  Abstract

  The effect of gravity on the onset and growth rate of capillary instabilities in viscous liquid jets is studied. To this end, a spatial linear stability analysis of Cosserat's equations is performed using a multiscale expansion technique. A dispersion relation and expressions for the perturbation amplitude are derived to evaluate the growth rate of the most unstable axisymmetric disturbance mode. Modeling results are compared with classical results in the limit of zero Bond number, confirming the validity of this approach. Expressions for the critical Weber number, demarcating the transition between convective and absolute instability are derived as functions of capillary and Bond numbers. Parametric investigations for a range of relevant operating conditions (characterized by capillary, Weber, and Bond numbers) are performed to examine the jet breakup and the perturbation growth rate. In addition to the physical insight that is obtained from this investigation, the results that are presented in this work could also be of relevance as test cases for the algorithmic development and the verification of high-fidelity multiphase simulation codes.

  View details for DOI 10.1103/PhysRevE.87.053017

  View details for Web of Science ID 000319284800009

  View details for PubMedID 23767630

• Effect of gravity on capillary instability of liquid jets. Physical Review E Amini, G., Ihme, M., Dolatabadi, A. 2013; 87: 053017
• Acoustic characterization of a partially-premixed gas turbine model combustor: Syngas and hydrocarbon fuel comparisons PROCEEDINGS OF THE COMBUSTION INSTITUTE Allison, P. M., Driscoll, J. F., Ihme, M. 2013; 34: 3145-3153

  View details for DOI 10.1016/j.proci.2012.06.157

  View details for Web of Science ID 000313131800144

• Liquid Jet Instability Under Gravity Effects. Amini, G., Ihme, M. 2013
• Detailed Simulations of Shock-Bifurcation and Ignition of an Argon-diluted Hydrogen/Oxygen Mixture in a Shock Tube. Ihme, M., Sun, Y., Deterding, R. 2013
• Large Eddy Simulation of Shear Coaxial Rocket Injector: Real Fluid Effects. Hickey, J., P., Ma, P., C., Ihme, M., Thakur, S. 2013
• Discontinuous Galerkin Method for Compressible Viscous Reacting Flows. Lv, Y., Ihme, M. 2013
• Acoustic characterization of a partially-premixed gas turbine model combustor: Syngas and hydrocarbon fuel comparisons. Allison, P., M., Driscoll, J., F., Ihme, M. 2013
• Regularization of reaction progress variable for application to flamelet-based combustion models. Journal of Computational Physics Ihme, M., Shunn, L., Zhang, J. 2012; 23 (231): 7715-7721
• On the generation of direct combustion noise in turbulent non-premixed flames INTERNATIONAL JOURNAL OF AEROACOUSTICS Ihme, M., Pitsch, H. 2012; 11 (1): 25-78

  View details for Web of Science ID 000299393900002

• On the generation of direct combustion noise in turbulent nonpremixed flames. International Journal of Aeroacoustics Ihme, M., Pitsch, H. 2012; 11: 25-78
• On the role of turbulence in rapid compression machines: Autoignition of syngas mixtures. Combustion and Flame Ihme, M. 2012; 157: 1592-1604
• Large-eddy simulation of a jet in hot coflow burner operating in the oxygen-diluted combustion regime. Flow, Turbulence and Combustion Ihme, M., Zhang, J., He, G., Dally, B. 2012; 3 (89): 449-464
• Reduced order modeling of turbulent reacting flows with application to scramjets. Journal of Propulsion and Power Torrez, S., M., Driscoll, J., F., Ihme, M., Fotia, M., L. 2011; 2 (27): 371-382
• LES flamelet modeling of a three-stream MILD combustor: Analysis of flame sensitivity to scalar inflow conditions PROCEEDINGS OF THE COMBUSTION INSTITUTE Ihme, M., See, Y. C. 2011; 33: 1309-1317

  View details for DOI 10.1016/j.proci.2010.05.019

  View details for Web of Science ID 000285780200144

• LES Modeling of a Turbulent Lifted Flame in a Vitiated Co-flow Using an Unsteady Flamelet/Progress Variable Formulation 8th Workshop on Direct and Large-Eddy Simulation Ihme, M., See, Y. C. SPRINGER. 2011: 339–344

  View details for DOI 10.1007/978-94-007-2482-2_54

  View details for Web of Science ID 000323091800054

• LES modeling of a turbulent lifted flame in a vitiated co-flow using an unsteady flamelet/progress variable formulation. Direct and Large-Eddy Simulation VIII, Proceedings of the Eighth International ERCOFTAC Workshop on Direct and Large-Eddy Simulation Ihme, M., See, Y., C. edited by Kuerten, J., G.M. University of Eindhoven. 2011
• LES modeling of a turbulent lifted flame in a vitiated co-flow using an unsteady flamelet/progress variable formulation. M., Ihme, Y., See, C. edited by Kuerten, J., G.M. 2011
• Characterization of flow field structure and species composition in a shear coaxial rocket GH2/GO2 injector: Modeling of wall heat losses. Presented at the 47th AIAA/ASME/SAE/ASEE Joint Propulsion Conference and Exhibit, AIAA 2011-6125, San Diego, CA Lee, D., J., Thakur, S., Wright, J., Ihme, M., Shyy, W. 2011
• Characterization of flow field structure and species composition in a shear coaxial rocket GH2/GO2 injector: Modeling of wall heat losses. Lee, D., J., Thakur, S., Wright, J., Ihme, M., Shyy, W. 2011
• LES of a gaseous H2/O2 rocket injector: Wall heat transfer modeling. Lee, D., J., Ihme, M., Thakur, S., Shyy, W. 2011
• Reconcile discrepancies of current syngas kinetics models by considering turbulence effects on ignition delay at gas-turbine relevant operating conditions. Ihme, M. 2011
• LES flamelet modeling of a three-stream MILD combustor: Analysis of flame sensitivity to scalar inflow conditions. Ihme, M., See, Y., C. 2011
• Construction of Optimal Artificial Neural Network Architectures for Application to Chemical Systems: Comparison of Generalized Pattern Search Method and Evolutionary Algorithm. Artificial Neural Networks Ihme, M. InTech Open Access Publisher. 2011
• Prediction of autoignition in a lifted methane/air flame using an unsteady flamelet/progress variable model COMBUSTION AND FLAME Ihme, M., See, Y. C. 2010; 157 (10): 1850-1862

  View details for DOI 10.1016/j.combustflame.2010.07.015

  View details for Web of Science ID 000281337800005

• Prediction of autoignition in a lifted methane/air flame using an unsteady flamelet/progress variable model. Combustion and Flame Ihme, M., See, Y., C. 2010; 157: 1850-1862
• Topological Optimization of Artificial Neural Networks Using a Pattern Search Method. Neural Computation and Particle Accelerators: Research, Technology and Applications (Neuroscience Research Progress) Ihme, M. edited by Chabot, E., D’arras, H. Nova Science Publishers. 2010
• Analysis of different sound source formulations to simulate combustion generated noise using a hybrid LES/APE-RF method. International Journal of Aeroacoustics Bui, T., P., Ihme, M., Schroeder, W., Pitsch, H. 2009; 1-2 (8): 95-123
• Optimal artificial neural networks and tabulation methods for chemistry representation in LES of a bluff-body swirl-stabilized flame PROCEEDINGS OF THE COMBUSTION INSTITUTE Ihme, M., Schmitt, C., Pitsch, H. 2009; 32: 1527-1535

  View details for DOI 10.1016/j.proci.2008.06.100

  View details for Web of Science ID 000264756800176

• Radiation of noise in turbulent non-premixed flames PROCEEDINGS OF THE COMBUSTION INSTITUTE Ihme, M., Pitsch, H., Bodony, D. 2009; 32: 1545-1553

  View details for DOI 10.1016/j.proci.2008.06.137

  View details for Web of Science ID 000264756800178

• Prediction of extinction and reignition in nonpremixed turbulent flames using a flamelet/progress variable model 1. A priori study and presumed PDF closure COMBUSTION AND FLAME Ihme, M., Pitsch, H. 2008; 155 (1-2): 70-89

  View details for DOI 10.1016/j.combustflame.2008.04.001

  View details for Web of Science ID 000260362400006

• Prediction of extinction and reignition in nonpremixed turbulent flames using a flamelet/progress variable model 2. Application in LES of Sandia flames D and E COMBUSTION AND FLAME Ihme, M., Pitsch, H. 2008; 155 (1-2): 90-107

  View details for DOI 10.1016/j.combustflame.2008.04.015

  View details for Web of Science ID 000260362400007

• Modeling of radiation and nitric oxide formation in turbulent nonpremixed flames using a flamelet/progress variable formulation PHYSICS OF FLUIDS Ihme, M., Pitsch, H. 2008; 20 (5)

  View details for DOI 10.1063/1.2911047

  View details for Web of Science ID 000256304800032

• Generation of optimal artificial neural networks using a pattern search algorithm: Application to approximation of chemical systems NEURAL COMPUTATION Ihme, M., Marsden, A. L., Pitsch, H. 2008; 20 (2): 573-601

  Abstract

  A pattern search optimization method is applied to the generation of optimal artificial neural networks (ANNs). Optimization is performed using a mixed variable extension to the generalized pattern search method. This method offers the advantage that categorical variables, such as neural transfer functions and nodal connectivities, can be used as parameters in optimization. When used together with a surrogate, the resulting algorithm is highly efficient for expensive objective functions. Results demonstrate the effectiveness of this method in optimizing an ANN for the number of neurons, the type of transfer function, and the connectivity among neurons. The optimization method is applied to a chemistry approximation of practical relevance. In this application, temperature and a chemical source term are approximated as functions of two independent parameters using optimal ANNs. Comparison of the performance of optimal ANNs with conventional tabulation methods demonstrates equivalent accuracy by considerable savings in memory storage. The architecture of the optimal ANN for the approximation of the chemical source term consists of a fully connected feedforward network having four nonlinear hidden layers and 117 synaptic weights. An equivalent representation of the chemical source term using tabulation techniques would require a 500 x 500 grid point discretization of the parameter space.

  View details for PubMedID 18045024

• Prediction of extinction and reignition in non-premixed turbulent flames using a flamelet/progress variable model 2. Application in LES of Sandia Flames D and E. Combustion and Flame Ihme, M., Pitsch, H. 2008; 155: 90-107
• Modeling of radiation and nitric oxide formation in turbulent nonpremixed flames using a flamelet/progress variable formulation. Physics of Fluids Ihme, M., Pitsch, H. 2008; 20: 055110
• Large-eddy simulation of turbulent reacting flows. Progress in Aerospace Sciences Pitsch, H., Desjardins, O., Balarac, G., Ihme, M. 2008; 6 (44): 466-478
• Construction of optimal artificial neural networks for tabulated chemistry using a pattern search algorithm. Ihme, M., Pitsch, H. 2008
• Prediction of extinction and reignition in non-premixed turbulent flames using a flamelet/progress variable model 1. A priori study and presumed PDF closure. Combustion and Flame Ihme, M., Pitsch, H. 2008; 155: 70-89
• Generation of optimal artificial neural networks using a pattern search algorithm: Application to approximation of chemical systems. Neural Computation Ihme, M., Marsden, A., L., Pitsch, H. 2008; 20: 573–601
• On the optimization of artificial neural networks for application to the approximation of chemical systems. Center for Turbulence Research Annual Research Briefs Ihme, M., Marsden, A., L., Pitsch, H. 2006: 105–118
• Towards the prediction of combustion-generated noise in non-premixed turbulent flames using large-eddy simulation. Center for Turbulence Research Annual Research Briefs Ihme, M., Bodony, D., Pitsch, H. 2005: 311–323
• Prediction of local extinction and re-ignition effects in non-premixed turbulent combustion using a flamelet/progress variable approach 30th International Symposium on Combustion Ihme, M., Cha, C. M., Pitsch, H. ELSEVIER SCIENCE INC. 2005: 793–800

  View details for DOI 10.1016/j.proci.2004.08.260

  View details for Web of Science ID 000229944200083

• Stochastic mixing model with power law decay of variance PHYSICAL REVIEW E Fedotov, S., Ihme, M., Pitsch, H. 2005; 71 (1)

  Abstract

  A stochastic mixing model based on the law of large numbers is presented that describes the decay of the variance of a conserved scalar in decaying turbulence as a power law, sigma2(c) proportional t(-alpha). A general Lagrangian mixing process is modeled by a stochastic difference equation where the mixing frequency and the ambient concentration are random processes. The mixing parameter lambda is introduced as a coefficient in the mixing frequency in order to account for initial length-scale ratio of the velocity and scalar field and other physical dependencies. We derive a nonlinear integral equation for the probability density function (pdf) of a conserved scalar that describes the relaxation of an arbitrary initial distribution to a delta-function. Numerical studies of this equation are conducted, and it is shown that lambda has a distinct influence on the decay rate of the scalar. Results obtained from the model for the evolution of the pdf are in a good agreement with direct numerical simulation (DNS) data.

  View details for DOI 10.1103/PhysRevE.71.016310

  View details for Web of Science ID 000227459400087

  View details for PubMedID 15697725

• Stochastic mixing model with power law decay of variance. Physical Review E Fedotov, S., Ihme, M., Pitsch, H. 2005; 1 (71): 1–9
• Numerical prediction of nitrogen oxide emission using flamelet/progress variable model. Ihme, M., Pitsch, H. 2005
• LES of a non-premixed flame using an extended flamelet/progress variable model. Ihme, M., Pitsch, H. 2005
• Flamelet/progress variable model closure with statistically mostlikely distribution. Ihme, M., Pitsch, H. 2005
• An unsteady/flamelet progress variable method for LES of nonpremixed turbulent combustion. Pitsch, H., Ihme, M. 2005
• Prediction of local extinction and re-ignition effects in non-premixed turbulent combustion using a flamelet/progress variable approach. Ihme, M., Cha, C., M., Pitsch, H. 2005
• An extended flamelet/progress variable method for LES of nonpremixed turbulent combustion. Ihme, M., Pitsch, H. 2004
• Stochastic mixing model with power law decay of variance. Center for Turbulence Research Annual Research Briefs Fedotov, S., Ihme, M., Pitsch, H. 2003: 285–296