All Publications

  • 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


    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

  • 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

  • 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)
  • Heat Transfer in Nanofluid Boundary Layer Near Adiabatic Wall JOURNAL OF NANOFLUIDS Hopper, D., Jaganathan, D., Orr, J. L., Shi, J., Simeski, F., Yin, M., Liu, J. C. 2018; 7 (6): 1297-1302