Document Detail

Wall-liquid and wall-crystal interfacial free energies via thermodynamic integration: a molecular dynamics simulation study.
MedLine Citation:
PMID:  22852644     Owner:  NLM     Status:  PubMed-not-MEDLINE    
A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a state where it interacts with a structureless flat wall. In a second step, the flat structureless wall is reversibly transformed into an atomistic wall with crystalline structure. The dependence of the interfacial free energy on various parameters such as the wall potential, the density and orientation of the wall is investigated. The conditions are indicated under which a Lennard-Jones crystal partially wets a flat wall.
Ronald Benjamin; Jürgen Horbach
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Jul 
Date Detail:
Created Date:  2012-08-02     Completed Date:  2012-12-03     Revised Date:  2013-09-26    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  044707     Citation Subset:  -    
Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln, Germany.
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Erratum In:
J Chem Phys. 2013 Jul 21;139(3):039901

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