A Novel approach to phase equilibria predictions using ab initio methods

Industrial and Engineering Chemistry Research

Volumn 38, Issue 7, 1999, Pages 2849-2855

  Sum, Amadeu K ^a   Sandier, Stanley I ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; ELECTRON ENERGY LEVELS; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; MOLECULES; QUANTUM THEORY;

AB INITIO METHOD; ACTIVITY COEFFICIENT; INTERACTION ENERGY; MOLECULAR CLUSTER; MOLECULAR ORBITAL;

PHASE EQUILIBRIA;

2 PROPANOL; ACETALDEHYDE; ACETIC ACID; ACETONE; ACETONITRILE; ALCOHOL; FORMAMIDE DERIVATIVE; FORMIC ACID; METHANOL; PROPANOL; WATER;

ARTICLE; CALCULATION; CONTROLLED STUDY; ENTHALPY; MOLECULAR DYNAMICS; PHASE TRANSITION; PREDICTION; PRESSURE;

EID: 0032800438     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie9900263     Document Type: Article

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