Sweatman, M.B. (2005) Selfreferential Monte Carlo method for calculating the free energy of crystalline solids. Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 72 (1). 016711016718. ISSN 1063651X

PDF (strathprints013473.pdf)
strathprints013473.pdf Download (132kB)  Preview 
Abstract
A selfreferential Monte Carlo method is described for calculating the free energy of crystalline solids. All Monte Carlo methods for the free energy of classical crystalline solids calculate the freeenergy difference between a state whose free energy can be calculated relatively easily and the state of interest. Previously published methods employ either a simple model crystal, such as the Einstein crystal, or a fluid as the reference state. The selfreferential method employs a radically different reference state; it is the crystalline solid of interest but with a different number of unit cells. So it calculates the freeenergy difference between two crystals, differing only in their size. The aim of this work is to demonstrate this approach by application to some simple systems, namely, the face centered cubic hard sphere and LennardJones crystals. However, it can potentially be applied to arbitrary crystals in both bulk and confined environments, and ultimately it could also be very efficient.
Item type:  Article 

ID code:  13473 
Keywords:  selfreferential, monte carlo method, energy, crystalline solids, chemical engineering, chemistry, Chemistry, Engineering (General). Civil engineering (General), Physics, Physics and Astronomy(all), Mathematical Physics, Statistical and Nonlinear Physics, Condensed Matter Physics 
Subjects:  Science > Chemistry Technology > Engineering (General). Civil engineering (General) Science > Physics 
Department:  Faculty of Engineering > Chemical and Process Engineering 
Depositing user:  Dr Martin Sweatman 
Date Deposited:  18 Nov 2009 17:10 
Last modified:  21 May 2015 10:47 
URI:  http://strathprints.strath.ac.uk/id/eprint/13473 
Actions (login required)
View Item 