Lennard-Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials

Combustion and Flame

Volumn 161, Issue 1, 2014, Pages 101-110

  Jasper, Ahren W ^a   Miller, James A ^b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Ab initio; Anisotropy; Intermolecular potential; Lennard Jones parameters; Quantum chemistry; Transport

Indexed keywords

AB INITIO; CHEMICAL KINETICS MODEL; COMPUTATIONALLY EFFICIENT; INTERMOLECULAR POTENTIALS; LENNARD-JONES PARAMETERS; SEMI-EMPIRICAL METHODS; TRAJECTORY CALCULATIONS; TRANSPORT;

ANISOTROPY; CALCULATIONS; COMBUSTION; HEPTANE; QUANTUM CHEMISTRY;

LENNARD-JONES POTENTIAL;

ARGON; DEUTERIUM; HELIUM; HYDROCARBON; NITROGEN; OXYGEN;

ANISOTROPY; ARTICLE; ATOM; COMBUSTION; DIFFUSION COEFFICIENT; DIPOLE; ENERGY TRANSFER; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUANTUM CHEMISTRY; TEMPERATURE; THERMAL CONDUCTIVITY; VISCOSITY;

EID: 84887825209     PISSN: 00102180     EISSN: 15562921     Source Type: Journal    
DOI: 10.1016/j.combustflame.2013.08.004     Document Type: Article

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