Mesoscale model parameters from molecular cluster calculations

Journal of Chemical Physics

Volumn 128, Issue 24, 2008, Pages

  Akkermans, Reinier L C ^a  

^a Accelrys Limited UK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; EQUATIONS OF STATE; FREE ENERGY; HEXANE; MIXING; MODAL ANALYSIS; MOLECULES; PHASE BEHAVIOR; POLYMER BLENDS; POLYMERS; SEDIMENTATION; SYSTEMS ENGINEERING; VAN DER WAALS FORCES;

(001) PARAMETER; (1 1 0) SURFACE; (SKEW) FREE ENERGY; AMERICAN INSTITUTE OF PHYSICS (AIP); AVERAGE ENERGY; COARSE GRAINED (CG); CRITICAL POINT (CP); DEGREES OF FREEDOM; DENSITY OF STATES (DOF); DISSIPATIVE PARTICLE DYNAMICS (DPD); ENTROPIC CONTRIBUTIONS; EXCESS ENTROPY; EXCESS FREE ENERGY; FLORY HUGGINS; FLORY HUGGINS MODELS; INTERACTION PARAMETERS; LIQUID MIXTURES; MESO SCALE SIMULATIONS; MESOSCALE MODEL (MM5); MOLECULAR CLUSTERS; REASONABLE AGREEMENT; SELF-CONSISTENT-FIELD (SCF); SIMULATION METHODS; SUM OVER STATE (SOS); SYSTEMATIC (CO); UNIVERSAL METHOD; VAN DER WAALS;

PARAMETER ESTIMATION;

EID: 46149113718     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2943211     Document Type: Article

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