Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: A combined molecular dynamics simulation and quantum chemistry study

Chemosphere

Volumn 91, Issue 2, 2013, Pages 157-164

  Pan, Wenxiao ^a   Qi, Yuanyuan ^a   Wang, Ruoxi ^b   Han, Zhe ^c   Zhang, Dongju ^a   Zhan, Jinhua ^a  

^a SHANDONG UNIVERSITY   (China)

^b SHANDONG POLICE COLLEGE   (China)

^c QILU UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Adsorption mechanism; Ionic liquids; TCDD; Theoretical simulations

Indexed keywords

ADSORPTION; FILMS; GAS EMISSIONS; HYDROGEN BONDS; IONIC LIQUIDS; MOLECULES; ORGANIC POLLUTANTS; POSITIVE IONS; QUANTUM CHEMISTRY;

2 ,3 ,7 ,8 TETRACHLORODIBENZO P DIOXINS; ADSORPTION MECHANISM; INTRA-MOLECULAR HYDROGEN BONDS; MOLECULAR DYNAMICS SIMULATIONS; POLYCHLORINATED DIBENZO P DIOXIN (PCDDS); POLYCHLORINATED DIBENZOFURANS; TCDD; THEORETICAL SIMULATION;

MOLECULAR DYNAMICS;

1 BUTYL 3 METHYLIMIDAZOLIUM DICYANAMIDE; 2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN; IONIC LIQUID; POLYCHLORINATED DIBENZODIOXIN; UNCLASSIFIED DRUG;

ADSORPTION; CHEMICAL BONDING; MOLECULAR ANALYSIS; PCDD; PCDF; QUANTUM MECHANICS; TCDD; THEORETICAL STUDY;

ADSORPTION; ARTICLE; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; QUANTUM CHEMISTRY;

EID: 84874250475     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2012.12.021     Document Type: Article

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