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Geometric approach to the pressure tensor and the elastic constants.
MedLine Citation:
PMID:  11800817     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Expressions are obtained for the pressure tensor in the canonical and the microcanonical ensemble for both isolated and periodic systems, using the same geometric approach to thermodynamic derivatives as has been used previously to define the configurational temperature. The inherent freedom of the method leads to a straightforward proof of the equivalence of atomic and molecular pressures, for short molecules and for molecules exceeding the dimensions of a periodic simulation box. The effect of holonomic constraints on the pressure is discussed. Expressions for the elastic constants are derived in the same manner.
W K den Otter; M Kröhn; J H R Clarke
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Publication Detail:
Type:  Journal Article     Date:  2001-12-21
Journal Detail:
Title:  Physical review. E, Statistical, nonlinear, and soft matter physics     Volume:  65     ISSN:  1539-3755     ISO Abbreviation:  Phys Rev E Stat Nonlin Soft Matter Phys     Publication Date:  2002 Jan 
Date Detail:
Created Date:  2002-01-21     Completed Date:  2002-02-08     Revised Date:  2003-10-31    
Medline Journal Info:
Nlm Unique ID:  101136452     Medline TA:  Phys Rev E Stat Nonlin Soft Matter Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  016704     Citation Subset:  -    
Department of Chemistry, UMIST, P.O. Box 88, Manchester, M60 1QD, United Kingdom.
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