Application of TraPPE-UA force field for determination of vapor-liquid equilibria of carboxylate esters

Fluid Phase Equilibria

Volumn 240, Issue 1, 2006, Pages 46-55

  Kamath, Ganesh ^a   Robinson, Jason ^a   Potoff, Jeffrey J ^a  

^a Wayne State University   (United States)

Author keywords

Ester; Force field; Simulation; TraPPE UA; Vapor liquid

Indexed keywords

CARBOXYLIC ACIDS; COMPUTER SIMULATION; HYDROGEN BONDS; MONTE CARLO METHODS; PHASE EQUILIBRIA; VAPOR PRESSURE;

FORCE FIELD; METHYL ACETATE; TRAPPE-UA; VAPOR-LIQUID;

ESTERS;

FORCE FIELD; VAPOR-LIQUID EQUILIBRIUM;

EID: 30644468614     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2005.11.034     Document Type: Article

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