

Faculty Profile 



Pankaj Arvind Apte
Assistant Professor
B Tech, LIT, Nagpur, 1998
M Tech, IIT, Kanpur, 2000
Ph D, Ohio State University, Dec. 2005
Postdoc, University of NebraskaLincoln, Jan.Dec. 2006
Phone: +915122597457(O) +915122598606(R)
email: papte[AT]iitk.ac.in

Research
Interests
Brief
Overview
In
general, our research focuses on thermodynamic aspects
of phase transitions such as phase coexistence lines,
free energy barrier of nucleation, and crystalmelt
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
crystalmelt interfacial energy and its anisotropy.
Our recent calculations indicate that anisotropy of
crystalmelt 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 MonteCarlo simulation.
Awards
and Honours

Gold Medal, B. Tech., Nagpur University (1998).

Outstanding graduate student award for academic achievement, OSU Department of Chemical Engineering (2005).
List of
Publications
J. Wang, P. A. Apte, J. Morris, X. C. Zeng,
"Freezing Point and SolidLiquid Interfacial Free Energy of Stockmayer Dipolar Fluids: A Molecular Dynamics Simulation Study" Journal of Chemical Physics (2013), Accepted.

P. A. Apte and A. K. Gautam,
“Nonmonotonic dependence of the absolute entropy on temperature in supercooled StillingerWeber silicon”
, Journal of Statistical Physics, 149 (2012), 551567, 2012.
[NEWS REPORT]

P. A. Apte,
"Efficient computation of free energy of crystal phases due to external potentials by errorbiased
Bennett acceptance ratio method", Journal of Chemical Physics, 132 (2010), 084101.

P. A. Apte and X. C. Zeng,
"Anisotropy of crystalmelt interfacial free energy of silicon by
simulation", Appl. Phys. Lett., 92 (2008), 221903.

P. A. Apte and I. Kusaka, "Direct calculation of solidvapor 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 solidliquid 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.
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