PMID- 24907933
OWN - NLM
STAT- MEDLINE
DCOM- 20150212
LR  - 20181202
IS  - 1873-4243 (Electronic)
IS  - 1093-3263 (Linking)
VI  - 51
DP  - 2014 Jun
TI  - Theoretical study of gamma-hexachlorocyclohexane and beta-hexachlorocyclohexane isomers 
      interaction with surface groups of activated carbon model.
PG  - 137-48
LID - S1093-3263(14)00077-1 [pii]
LID - 10.1016/j.jmgm.2014.05.004 [doi]
AB  - Activated carbon (AC) is employed in drinking water purification without almost 
      any knowledge about the adsorption mechanism of persistent organic pollutants 
      (POPs) onto it. Hexachlorocyclohexane (HCH) is an organochlorinated contaminant 
      present in water and soils of banana crops production zones of the Caribbean. The 
      most relevant isomers of HCH are gamma-HCH and beta-HCH, both with great environmental 
      persistence. A theoretical study of the influence of AC surface groups (SGs) on 
      HCH adsorption is done in order to help to understand the process and may lead to 
      improve the AC selection process. A simplified AC model consisting of naphthalene 
      with a functional group was used to assess the influence of SGs over the 
      adsorption process. The Multiple Minima Hypersurface (MMH) methodology was 
      employed to study gamma-HCH and beta-HCH interactions with different AC SGs (hydroxyl 
      and carboxyl) under different hydration and pH conditions. The results obtained 
      showed that association of HCH with SGs preferentially occurs between the axial 
      protons of HCH and SG's oxygen atom, and the most favorable interactions 
      occurring with charged SGs. An increase in carboxylic SGs content is proposed to 
      enhance HCH adsorption onto AC under neutral pH conditions. Finally, this work 
      presents an inexpensive computer aided methodology for preselecting activated 
      carbon SGs content for the removal of a given compound.
CI  - Copyright (c) 2014 Elsevier Inc. All rights reserved.
FAU - Enriquez-Victorero, Carlos
AU  - Enriquez-Victorero C
AD  - Instituto Superior de Tecnologia y Ciencias Aplicadas, La Habana, A.P. 6163, 
      Cuba. Electronic address: victorero@instec.cu.
FAU - Hernandez-Valdes, Daniel
AU  - Hernandez-Valdes D
AD  - Instituto Superior de Tecnologia y Ciencias Aplicadas, La Habana, A.P. 6163, 
      Cuba. Electronic address: danielhv@instec.cu.
FAU - Montero-Alejo, Ana Lilian
AU  - Montero-Alejo AL
AD  - Laboratorio de Quimica Computacional y Teorica, Facultad de Quimica, Universidad 
      de La Habana, 10400 La Habana, Cuba. Electronic address: tuti@fq.uh.cu.
FAU - Durimel, Axelle
AU  - Durimel A
AD  - Laboratoire COVACHIM M2E, EA 3592, Universite des Antilles et de la Guyane, BP 
      250, 97157 Pointe a Pitre Cedex, Guadeloupe. Electronic address: 
      adurimel@univ-ag.fr.
FAU - Gaspard, Sarra
AU  - Gaspard S
AD  - Laboratoire COVACHIM M2E, EA 3592, Universite des Antilles et de la Guyane, BP 
      250, 97157 Pointe a Pitre Cedex, Guadeloupe. Electronic address: 
      sgaspard@univ-ag.fr.
FAU - Jauregui-Haza, Ulises
AU  - Jauregui-Haza U
AD  - Instituto Superior de Tecnologia y Ciencias Aplicadas, La Habana, A.P. 6163, 
      Cuba. Electronic address: ulises@instec.cu.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20140527
PL  - United States
TA  - J Mol Graph Model
JT  - Journal of molecular graphics & modelling
JID - 9716237
RN  - 0 (Solvents)
RN  - 059QF0KO0R (Water)
RN  - 59NEE7PCAB (Hexachlorocyclohexane)
RN  - YM80ODM9PD (beta-hexachlorocyclohexane)
SB  - IM
MH  - Adsorption
MH  - Computer Simulation
MH  - Hexachlorocyclohexane/*chemistry
MH  - Isomerism
MH  - Models, Molecular
MH  - Molecular Conformation
MH  - Solvents/chemistry
MH  - Surface Properties
MH  - Thermodynamics
MH  - Water/chemistry
OTO - NOTNLM
OT  - Activated carbon
OT  - Adsorption
OT  - Hexachlorocyclohexane
OT  - Lindane
OT  - Multiple minima hypersurface
OT  - Surface groups
EDAT- 2014/06/09 06:00
MHDA- 2015/02/13 06:00
CRDT- 2014/06/09 06:00
PHST- 2014/02/14 00:00 [received]
PHST- 2014/05/14 00:00 [revised]
PHST- 2014/05/15 00:00 [accepted]
PHST- 2014/06/09 06:00 [entrez]
PHST- 2014/06/09 06:00 [pubmed]
PHST- 2015/02/13 06:00 [medline]
AID - S1093-3263(14)00077-1 [pii]
AID - 10.1016/j.jmgm.2014.05.004 [doi]
PST - ppublish
SO  - J Mol Graph Model. 2014 Jun;51:137-48. doi: 10.1016/j.jmgm.2014.05.004. Epub 2014 
      May 27.