Document Detail

Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation.
MedLine Citation:
PMID:  18190215     Owner:  NLM     Status:  PubMed-not-MEDLINE    
We examine two free-energy-based methods for studying the wetting properties of a fluid in contact with a solid substrate. Application of the first approach involves examination of the adsorption behavior of a fluid at a single substrate, while the second technique requires investigation of the properties of a system confined between two parallel substrates. Both of the techniques rely upon computation and analysis of the density dependence of a system's surface free energy and provide the contact angle and solid-vapor and solid-liquid interfacial tensions for substrate-fluid combinations within the partial wetting regime. Grand canonical transition matrix Monte Carlo simulation is used to obtain the required free-energy curves. The methods examined within this work are general and are applicable to a wide range of molecular systems. We probe the performance of the methods by computing the interfacial properties for two systems in which an atomistic fluid interacts with a fcc crystal. For both of the systems studied we find good agreement between our results and those obtained via the mechanical definition of the interfacial tension.
Eric M Grzelak; Jeffrey R Errington
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  128     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2008 Jan 
Date Detail:
Created Date:  2008-01-14     Completed Date:  2008-03-17     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  014710     Citation Subset:  -    
Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA.
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