Overview

In general, our research focuses on thermodynamic aspects of phase transitions such as phase coexistence lines, free energy barrier of nucleation, and crystal-melt interfacial free energy. We have developed new simulation methodologies to calculate melting temperature and sublimation temperature of single component and binary systems. We aim to apply these techniques to complex molecular potentials to explore the effects of different molecular features on the phase diagram and to study the relative stability of crystal phases. We are also interested in the calculation of crystal-melt interfacial energy and its anisotropy. Our recent calculations indicate that anisotropy of crystal-melt interfacial energy of silicon plays a crucial role in Czocharlski method, which is a standard industrial method for the production of silicon crystals. Another area of interest is computation of free energy barrier of nucleation by density functional theory and Monte-Carlo simulation.

Awards

  • Gold Medal, B. Tech., Nagpur University (1998).
  • Outstanding graduate student award for academic achievement, OSU Department of Chemical Engineering (2005).

Recent Publications

  • Nandlal Pingua and P. A. Apte, "Topological Identification Criteria, Stability, and Relevance of Pentagonal Nanochannels in Amorphous Ice", (2019), Submitted.
  • Nandlal Pingua and P. A. Apte, “Increase in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water”, Journal of Chemical Physics 149 (2018), 074506
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  • Anil Mangla, Goutam Deo, and P. A. Apte, "NiFe local ordering in segregated Ni3Fe alloys: A simulation study using Angular Dependent Potential", Computational Materials Science 153C (2018), 449-460.
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  • A. K. Gautam, Nandlal Pingua, Aashish Goyal, and P. A. Apte, "Dynamical instability causes the demise of a supercooled tetrahedral liquid", Journal of Statistical Physics 168 (2017), 1302-1318.
  • P. A. Apte, N. Pingua, A. K. Gautam, Uday Kumar, S. Y. Willow, X. C. Zeng, and B. D. Kulkarni, "The freezing tendency towards 4-coordinated amorphous network causes increase in heat capacity of supercooled Stillinger-Weber silicon" RSC Advances 5 (2015), 44679-44686.
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  • J. Wang, P. A. Apte, J. Morris, X. C. Zeng, "Freezing Point and Solid-Liquid Interfacial Free Energy of Stockmayer Dipolar Fluids: A Molecular Dynamics Simulation Study", Journal of Chemical Physics, 139 (2013), 114705.
  • P. A. Apte and A. K. Gautam, “Nonmonotonic dependence of the absolute entropy on temperature in supercooled Stillinger-Weber silicon”, Journal of Statistical Physics, 149 (2012), 551-567, 2012.
  • P. A. Apte, "Efficient computation of free energy of crystal phases due to external potentials by error-biased Bennett acceptance ratio method", Journal of Chemical Physics, 132 (2010), 084101.
  • P. A. Apte and X. C. Zeng, "Anisotropy of crystal-melt interfacial free energy of silicon by simulation", Appl. Phys. Lett., 92 (2008), 221903.
  • P. A. Apte and I. Kusaka, "Direct calculation of solid-vapor coexistence points by thermodynamic integration: Application to single component and binary systems", Journal of Chemical Physics, 124 (2006), 184106.
  • P. A. Apte and I. Kusaka, "Evaluation of translational free energy in a melting temperature calculation by simulation", Physical Review E, 73 (2006), 016704.
  • P. A. Apte and I. Kusaka, "Direct calculation of solid-liquid coexistence points of a binary mixture by thermodynamic integration", Journal of Chemical Physics, 123 (2005), 194503.
  • P. A. Apte and I. Kusaka, "Bubble nucleation in micellar solution: A density functional study", Journal of Chemical Physics, 121 (2004), 12532.