A force-field description of short-range repulsions for high density alkane molecular dynamics simulations

Journal of Computational Chemistry

Volumn 25, Issue 16, 2004, Pages 1953-1966

  Hayes, Joseph M ^a,c   Greer, James C ^b   Morton Blake, David A ^a  

^a TRINITY COLLEGE DUBLIN   (Ireland)

^b UNIVERSITY COLLEGE CORK   (Ireland)

^c Anterio Consult and Research GmbH   (Germany)

Author keywords

Alkanes; Forcefields; High pressure; Nonbond interactions; Van der waals

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; DIMERS; HIGH PRESSURE EFFECTS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; THERMODYNAMICS; VAN DER WAALS FORCES;

FORCEFIELDS; HIGH DENSITY ALKANES; HIGH PRESSURE; NONBOND INTERACTIONS; REPULSION;

PARAFFINS;

EID: 9244263541     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20116     Document Type: Article

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