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Field induced gradient simulations: A high throughput method for computing chemical potentials in multicomponent systems

DSpace at IIT Bombay

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Title Field induced gradient simulations: A high throughput method for computing chemical potentials in multicomponent systems
 
Creator MEHROTRA, AS
PURI, S
KHAKHAR, DV
 
Subject HARD-SPHERE FLUIDS
FREE-ENERGY
MIXTURES
ENSEMBLE
 
Description We present a simulation method for direct computation of chemical potentials in multicomponent systems. The method involves application of a field to generate spatial gradients in the species number densities at equilibrium, from which the chemical potential of each species is theoretically estimated. A single simulation yields results over a range of thermodynamic states, as in high throughput experiments, and the method remains computationally efficient even at high number densities since it does not involve particle insertion at high densities. We illustrate the method by Monte Carlo simulations of binary hard sphere mixtures of particles with different sizes in a gravitational field. The results of the gradient Monte Carlo method are found to be in good agreement with chemical potentials computed using the classical Widom particle insertion method for spatially uniform systems. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3693328]
 
Publisher AMER INST PHYSICS
 
Date 2014-10-15T15:51:28Z
2014-10-15T15:51:28Z
2012
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 136(13)
http://dx.doi.org/10.1063/1.3693328
http://dspace.library.iitb.ac.in/jspui/handle/100/15199
 
Language en