Molecular simulations of benzene and PAH interactions with soot

Environmental Science and Technology

Volumn 40, Issue 7, 2006, Pages 2298-2303

  Kubicki, James D ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BENZENE; COMPUTER SIMULATION; CORRELATION METHODS; FLUORINE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NAPHTHALENE; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM THEORY; REACTION KINETICS;

ANTHRACENE; AQUEOUS PHASE; FLUORANTHENE; MOLECULAR MECHANICS;

SOOT;

BENZ[A]ANTHRACENE; BENZENE DERIVATIVE; BENZO[A]PYRENE; BENZO[GHI]PERYLENE; BENZO[K]FLUORANTHENE; FLUORANTHENE; FLUORENE DERIVATIVE; NAPHTHALENE DERIVATIVE; PHENANTHRENE DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON; PYRENE DERIVATIVE; WATER;

ADSORPTION; BENZENE; COMPUTER SIMULATION; CORRELATION METHODS; FLUORINE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NAPHTHALENE; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM THEORY; REACTION KINETICS; SOOT;

ADSORPTION; BENZENE; MOLECULAR ANALYSIS; NAPHTHALENE; PAH; PHENANTHRENE; QUANTUM MECHANICS; SOOT;

AB INITIO CALCULATION; ACCURACY; ADSORPTION; AQUEOUS SOLUTION; ARTICLE; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CORRELATION ANALYSIS; ELECTRON; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; METHODOLOGY; PREDICTION; SOLUBILITY; SOLVATION; SOOT; STRUCTURE ANALYSIS;

BENZENE; CARBON; POLYCYCLIC COMPOUNDS; QUANTUM THEORY; THERMODYNAMICS;

EID: 33645796918     PISSN: 0013936X     EISSN: None     Source Type: Journal    
DOI: 10.1021/es051083s     Document Type: Article

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