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Journal of Physical Chemistry B

Volumn 115, Issue 24, 2011, Pages 7872-7880

Determining force field parameters using a physically based equation of state

(3) Van Westen, Thijs a Vlugt, Thijs J H a Gross, Joachim a,b

a DELFT UNIVERSITY OF TECHNOLOGY (Netherlands)

b UNIVERSITY OF STUTTGART (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EQUATIONS OF STATE OF LIQUIDS; HYDROSTATIC PRESSURE; LIQUIDS; MOLECULAR STRUCTURE; OPTIMIZATION; PARAFFINS; PHASE EQUILIBRIA; VAN DER WAALS FORCES; VAPORS;

ANALYTICAL EQUATIONS; BOND-STRETCHING; BONDED INTERACTIONS; CALORIC PROPERTIES; ENTHALPY OF VAPORIZATION; EQUATION OF STATE; EXPERIMENTAL DATA; FORCE FIELD PARAMETERS; LENNARD-JONES PARAMETERS; LIQUID DENSITY; MOLECULAR SIMULATIONS; N-ALKANES; OBJECTIVE FUNCTIONS; ORDERS OF MAGNITUDE; PC-SAFT; PC-SAFT EQUATION; PERTURBED-CHAIN STATISTICAL ASSOCIATING FLUID THEORIES; PHYSICALLY BASED; QUANTUM-MECHANICAL CALCULATION; SPECTROSCOPIC MEASUREMENTS; TORSIONAL INTERACTIONS; VAN DER WAALS INTERACTIONS; VAPOR-LIQUID EQUILIBRIA DATUM; VAPOR-LIQUID EQUILIBRIUM; VLE DATA;

QUANTUM THEORY;

EID: 79959354436 PISSN: 15206106 EISSN: 15205207 Source Type: Journal
DOI: 10.1021/jp2026219 Document Type: Article

Times cited : (36)

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