Temperature accelerated Monte Carlo (TAMC) : a method for sampling the free energy surface of non-analytical collective variables

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Title: Temperature accelerated Monte Carlo (TAMC) : a method for sampling the free energy surface of non-analytical collective variables
Authors: Ciccotti, Giovanni
Meloni, Simone
Permanent link: http://hdl.handle.net/10197/2837
Date: 2011
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.
Funding Details: Science Foundation Ireland
Type of material: Journal Article
Publisher: RSC Publishing
Copyright (published version): 2011 The Owner Societies
Keywords: Rare event simulations;Nucleation
Subject LCSH: Monte Carlo method
Nucleation
Molecular dynamics--Simulation methods
DOI: 10.1039/C0CP01335H
Language: en
Status of Item: Peer reviewed
Appears in Collections:Physics Research Collection

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