Predictions of Gibbs free energies for the adsorption of polyaromatic and nitroaromatic environmental contaminants on carbonaceous materials: Efficient computational approach

Langmuir

Volumn 28, Issue 37, 2012, Pages 13307-13317

  Scott, A M ^a   Gorb, L ^b   Mobley, E A ^b   Hill, F C ^a   Leszczynski, J ^a,c  

^a US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

^b Badger Technical Services LLC   (United States)

^c JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION PHENOMENA; CARBON SURFACE; CARBONACEOUS MATERIALS; CARBONACEOUS SURFACE; CCSD; COMPUTATIONAL APPROACH; ENVIRONMENTAL CONTAMINANT; EXPERIMENTAL DATA; GASPHASE; INTERACTION ENERGIES; NITROAROMATIC COMPOUND; OPTIMIZED STRUCTURES; PERIODIC APPROXIMATION; POLYAROMATICS; POLYCYCLIC AROMATIC HYDROCARBONS(PAHS); ROOM TEMPERATURE; TECHNIQUES USED; THERMODYNAMIC PARAMETER; WATER SOLUTIONS;

AROMATIC COMPOUNDS; BENZENE; CARBON; GASES; GIBBS FREE ENERGY; POLYCYCLIC AROMATIC HYDROCARBONS;

ADSORPTION;

CARBON; NITRO DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON;

ADSORPTION; ARTICLE; CHEMISTRY; GAS; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS; WATER POLLUTANT;

ADSORPTION; CARBON; GASES; NITRO COMPOUNDS; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS; WATER POLLUTANTS, CHEMICAL;

EID: 84866385978     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la3027286     Document Type: Article

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