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Temperature accelerated Monte Carlo (TAMC) : a method for sampling the free energy surface of non-analytical collective variables
Author(s)
Date Issued
2011
Date Available
2011-03-10T12:06:21Z
Abstract
We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either non- analytical or so complex that computing their derivative is not practical. We illustrate the functioning of the method by studying the homogeneous crystallization in a sample of Lennard-Jones particles. The process is studied by introducing a new collective variable that we call Effective Nucleus Size N . We have computed the free energy barriers and the size of critical nucleus, which result in agreement with data available in literature. We have also performed simulations in the liquid domain of the phase diagram. We found a free energy curve monotonically growing with the nucleus size, consistent with the liquid domain.
Sponsorship
Science Foundation Ireland
Type of Material
Journal Article
Publisher
RSC Publishing
Journal
Physical Chemistry Chemical Physics
Issue
13
Start Page
5952
End Page
5959
Copyright (Published Version)
2011 The Owner Societies
Subject – LCSH
Monte Carlo method
Nucleation
Molecular dynamics--Simulation methods
Web versions
Language
English
Status of Item
Peer reviewed
This item is made available under a Creative Commons License
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