Theoretical study of γ-hexachlorocyclohexane and β- hexachlorocyclohexane isomers interaction with surface groups of activated carbon model

Journal of Molecular Graphics and Modelling

Volumn 51, Issue , 2014, Pages 137-148

  Enriquez Victorero, Carlos ^a   Hernández Valdés, Daniel ^a   Montero Alejo, Ana Lilian ^b   Durimel, Axelle ^c   Gaspard, Sarra ^c   Jáuregui Haza, Ulises ^a  

^a Instituto Superior de Tecnologias y Ciencias Aplicadas InSTEC   (Cuba)

^b UNIVERSITY OF HAVANA   (Cuba)

^c UNIVERSITÉ DES ANTILLES ET DE LA GUYANE   (France)

Author keywords

Activated carbon; Adsorption; Hexachlorocyclohexane; Lindane; Multiple minima hypersurface; Surface groups

Indexed keywords

ACTIVATED CARBON; ADSORPTION; ASSOCIATION REACTIONS; ISOMERS; NAPHTHALENE; PH; POTABLE WATER; SOILS; WATER POLLUTION;

DRINKING WATER PURIFICATION; ENVIRONMENTAL PERSISTENCES; HEXACHLOROCYCLOHEXANE ISOMERS; HEXACHLOROCYCLOHEXANES; HYPERSURFACE; LINDANE; PERSISTENT ORGANIC POLLUTANTS; SURFACE GROUPS;

ORGANIC POLLUTANTS;

ACTIVATED CARBON; BETA HEXACHLOROCYCLOHEXANE; FUNCTIONAL GROUP; LINDANE; NAPHTHALENE; OXYGEN; PROTON; BETA-HEXACHLOROCYCLOHEXANE; SOLVENT; WATER;

ADSORPTION; ARTICLE; ATOM; CHEMICAL INTERACTION; HYDRATION; ISOMER; PH; PRIORITY JOURNAL; SURFACE PROPERTY; THEORETICAL STUDY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ISOMERISM; THERMODYNAMICS;

ADSORPTION; COMPUTER SIMULATION; ISOMERISM; LINDANE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLVENTS; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 84902351709     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2014.05.004     Document Type: Article

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