Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution

Journal of Physical Chemistry A

Volumn 118, Issue 5, 2014, Pages 896-908

  Moreira Da Costa, Leonardo ^a,b,c,d   Stoyanov, Stanislav R ^a,e   Gusarov, Sergey ^a   Seidl, Peter R ^b   Walkimar De M Carneiro, Jose ^c   Kovalenko, Andriy ^a,e  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^c FLUMINENSE FEDERAL UNIVERSITY   (Brazil)

^d Laboratory of Research in Environmental Biotechnology   (Brazil)

^e UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AGGREGATES; ANTHRACENE; ASPHALTENES; BENZENE; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELECTROMAGNETIC DISPERSION; GIBBS FREE ENERGY; HYDROCARBONS; NAPHTHALENE; PERTURBATION TECHNIQUES; SINGLE CRYSTALS; SPECTROSCOPIC ANALYSIS; THERMOCHEMISTRY; X RAY CRYSTALLOGRAPHY;

DISPERSION INTERACTION; GEOMETRY OPTIMIZATION; INTERMOLECULAR AGGREGATION; POLYCYCLIC AROMATIC HYDROCARBONS (PAHS); SECOND ORDER PERTURBATION THEORY; SEMI-EMPIRICAL METHODS; SPECTROSCOPIC STUDIES; THERMOCHEMISTRY ANALYSIS;

PYRENE;

ASPHALTENE; POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; SOLUTION AND SOLUBILITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MODELS, CHEMICAL; POLYCYCLIC HYDROCARBONS, AROMATIC; SOLUTIONS; THERMODYNAMICS;

EID: 84893824516     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp408005h     Document Type: Article

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