Professional Education


  • Bachelor of Science, Unlisted School (2005)
  • Master of Science, Indian Institute of Technology, Roorkee (2007)
  • Doctor of Philosophy, Pennsylvania State University (2015)

Stanford Advisors


All Publications


  • Similarity law for Widom lines and coexistence lines PHYSICAL REVIEW E Banuti, D. T., Raju, M., Ihme, M. 2017; 95 (5)
  • Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics JOURNAL OF PHYSICAL CHEMISTRY C Gai, L., Shin, Y. K., Raju, M., van Duin, A. C., Raman, S. 2016; 120 (18): 9780-9793
  • Effect of Strong Acid Functional Groups on Electrode Rise Potential in Capacitive Mixing by Double Layer Expansion ENVIRONMENTAL SCIENCE & TECHNOLOGY Hatzell, M. C., Raju, M., Watson, V. J., Stack, A. G., van Duin, A. C., Logan, B. E. 2014; 48 (23): 14041-14048

    Abstract

    The amount of salinity-gradient energy that can be obtained through capacitive mixing based on double layer expansion depends on the extent the electric double layer (EDL) is altered in a low salt concentration (LC) electrolyte (e.g., river water). We show that the electrode-rise potential, which is a measure of the EDL perturbation process, was significantly (P = 10(–5)) correlated to the concentration of strong acid surface functional groups using five types of activated carbon. Electrodes with the lowest concentration of strong acids (0.05 mmol g(–1)) had a positive rise potential of 59 ± 4 mV in the LC solution, whereas the carbon with the highest concentration (0.36 mmol g(–1)) had a negative rise potential (−31 ± 5 mV). Chemical oxidation of a carbon (YP50) using nitric acid decreased the electrode rise potential from 46 ± 2 mV (unaltered) to −6 ± 0.5 mV (oxidized), producing a whole cell potential (53 ± 1.7 mV) that was 4.4 times larger than that obtained with identical electrode materials (from 12 ± 1 mV). Changes in the EDL were linked to the behavior of specific ions in a LC solution using molecular dynamics and metadynamics simulations. The EDL expanded in the LC solution when a carbon surface (pristine graphene) lacked strong acid functional groups, producing a positive-rise potential at the electrode. In contrast, the EDL was compressed for an oxidized surface (graphene oxide), producing a negative-rise electrode potential. These results established the linkage between rise potentials and specific surface functional groups (strong acids) and demonstrated on a molecular scale changes in the EDL using oxidized or pristine carbons.

    View details for DOI 10.1021/es5043782

    View details for Web of Science ID 000345803800059

    View details for PubMedID 25365360

  • Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics NANO LETTERS Raju, M., van Duin, A. C., Fichthorn, K. A. 2014; 14 (4): 1836-1842

    Abstract

    Oriented attachment (OA) of nanocrystals is now widely recognized as a key process in the solution-phase growth of hierarchical nanostructures. However, the microscopic origins of OA remain unclear. We perform molecular dynamics simulations using a recently developed ReaxFF reactive force field to study the aggregation of various titanium dioxide (anatase) nanocrystals in vacuum and humid environments. In vacuum, the nanocrystals merge along their direction of approach, resulting in a polycrystalline material. By contrast, in the presence of water vapor the nanocrystals reorient themselves and aggregate via the OA mechanism to form a single or twinned crystal. They accomplish this by creating a dynamic network of hydrogen bonds between surface hydroxyls and surface oxygens of aggregating nanocrystals. We determine that OA is dominant on surfaces that have the greatest propensity to dissociate water. Our results are consistent with experiment, are likely to be general for aqueous oxide systems, and demonstrate the critical role of solvent in nanocrystal aggregation. This work opens up new possibilities for directing nanocrystal growth to fabricate nanomaterials with desired shapes and sizes.

    View details for DOI 10.1021/nl404533k

    View details for Web of Science ID 000334572400023

    View details for PubMedID 24601782

  • Lithiation induced corrosive fracture in defective carbon nanotubes APPLIED PHYSICS LETTERS Huang, X., Yang, H., Liang, W., Raju, M., Terrones, M., Crespi, V. H., van Duin, A. C., Zhang, S. 2013; 103 (15)

    View details for DOI 10.1063/1.4824418

    View details for Web of Science ID 000325779700093

  • Mechanical properties of amorphous LixSi alloys: a reactive force field study MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Fan, F., Huang, S., Yang, H., Raju, M., Datta, D., Shenoy, V. B., van Duin, A. C., Zhang, S., Zhu, T. 2013; 21 (7)
  • ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces JOURNAL OF PHYSICAL CHEMISTRY C Raju, M., Kim, S., van Duin, A. C., Fichthorn, K. A. 2013; 117 (20): 10558-10572

    View details for DOI 10.1021/jp402139h

    View details for Web of Science ID 000319649400037

  • Self-weakening in lithiated graphene electrodes CHEMICAL PHYSICS LETTERS Yang, H., Huang, X., Liang, W., van Duin, A. C., Raju, M., Zhang, S. 2013; 563: 58-62
  • Multiferroic tunnel junctions FRONTIERS OF PHYSICS Yin, Y., Raju, M., Hu, W., Weng, X., Zou, K., Zhu, J., Li, X., Zhang, Z., Li, Q. 2012; 7 (4): 380-385
  • Coexistence of tunneling magnetoresistance and electroresistance at room temperature in La0.7Sr0.3MnO3/(Ba, Sr)TiO3/La0.7Sr0.3MnO3 multiferroic tunnel junctions JOURNAL OF APPLIED PHYSICS Yin, Y. W., Raju, M., Hu, W. J., Weng, X. J., Li, X. G., Li, Q. 2011; 109 (7)

    View details for DOI 10.1063/1.3564970

    View details for Web of Science ID 000289952100284