Reference systems for computational free energy calculations of binary solutions: Role of the constrained center of mass motion

Computational Materials Science

Volumn 25, Issue 3, 2002, Pages 297-304

  Ogando, E ^a   Caro, M ^b,c   Caro, A ^b,c  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b CENTRO ATÓMICO BARILOCHE   (Argentina)

^c QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

Binary solutions; Computational thermodynamics; Free energy

Indexed keywords

COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; DEGREES OF FREEDOM (MECHANICS); FREE ENERGY; HAMILTONIANS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PHASE DIAGRAMS; THERMOSTATS;

COMPUTATIONAL THERMODYNAMICS;

BINARY MIXTURES;

EID: 0036827717     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(02)00344-0     Document Type: Article

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