Economic simplex optimization for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters

Fluid Phase Equilibria

Volumn 274, Issue 1-2, 2008, Pages 27-35

  Müller, Thomas J ^a   Roy, Sudip ^a   Zhao, Wei ^a   Maaß, Astrid ^b   Reith, Dirk ^b  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b FRAUNHOFER INSTITUTE FOR ALGORITHMS AND SCIENTIFIC COMPUTING SCAI   (Germany)

Author keywords

Molecular dynamics; Monte Carlo; Physical property prediction; Simplex optimization; YASP

Indexed keywords

CONCRETES; DYNAMICS; ETHYLENE; FORECASTING; INSECTICIDES; MOLECULAR DYNAMICS; OPTIMIZATION; PHASE DIAGRAMS; QUANTUM CHEMISTRY;

AUTOMATED APPROACHES; CLASSICAL SIMULATIONS; COMPOUND PROPERTIES; EQUILIBRIUM MOLECULAR DYNAMICS; ETHYLENE OXIDES; EXPERIMENTAL DATUMS; EXPERIMENTAL VALUES; FORCE FIELDS; MONTE CARLO; NEW MODELS; PHYSICAL PROPERTY PREDICTION; PROPERTY PREDICTIONS; SIMPLEX OPTIMIZATION; SIMPLEX OPTIMIZATIONS; SINGLE POINTS; YASP;

MONTE CARLO METHODS;

EID: 55649125282     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2008.06.009     Document Type: Article

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