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

Enríquez-Victorero, Carlos; Hernández-Valdés, Daniel; Montero-Alejo, Ana L.; Durimel, Axelle; Gaspard, Sarra; Jäuregui‐Haza, Ulises

doi:10.1016/j.jmgm.2014.05.004

Cited by 16 publications

(31 citation statements)

References 56 publications

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“…This methodology is used to explore the energy hypersurface and, subsequently, find the stationary points of minimum energy which significantly contribute to the thermodynamic properties of the system. MMH is a useful and reliable approach for localizing the minima of weakly interacting systems and, therefore, it has been successfully employed in several studies [16,26,30,[43][44][45][46][47][48][49]. This procedure combines quantum mechanical methods for the calculations of energy with statistical thermodynamics to obtain thermodynamic quantities related to the molecular association process.…”

Section: Methods and Proceduresmentioning

confidence: 99%

“…In order to make a correct exploration of the interactions space corresponding to the used model, two modifications to standard MMH procedure were applied. Specific details of these modifications to MMH methodology have been published in previous works [28,30].…”

Section: Methods and Proceduresmentioning

confidence: 99%

“…In this case, 700 random configurations for the systems SG/paracetamol/(H 2 O) n = 0-3 were generated from the structures of isolated molecules. The maximum number of water molecules is fixed on three because it has been demonstrated in previous work that for similar systems this amount of water is sufficient to saturate the OH and COOH surface groups [30]. Since paracetamol adsorption occurs from aqueous solution, the system SG/ (H 2 O) n = 0-3 was also studied to be used as a reference.…”

Section: Methods and Proceduresmentioning

confidence: 99%

“…For these models of carbon based materials, small polycycles and their oxidized derivatives are a common choice [14,16,[30][31][32][33][34][35][36][37][38][39][40]. In fact coronene has repeatedly been employed for such idealized models [32,[35][36][37].…”

Section: Computational Detailsmentioning

confidence: 99%

“…MMH is a non-dynamical stochastic approach that allows estimating the thermodynamic association functions by means of the internal energy calculations with semiempirical Hamiltonians. In previous works, exploring the interactions space through MMH methodology have helped to identify the main interactions responsible for chlordecone [16] and hexachlorocyclohexane isomers adsorption in similar systems [30].…”

Section: Introductionmentioning

confidence: 99%

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Interaction of paracetamol and 125I-paracetamol with surface groups of activated carbon: theoretical and experimental study

Hernández-Valdés

Enríquez-Victorero

Pizarro-Lou³

et al. 2015

J Radioanal Nucl Chem

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The selection of activated carbon (AC) filters for water decontamination is currently carried out empirically. The low concentrations of drugs in the environment make the radioisotope labeling a valuable tool for physical and chemical studies of the adsorption process. A theoretical study of paracetamol and 125 I-paracetamol adsorption onto AC was performed to evaluate the interactions between pollutants and surface groups (SG) of AC. Paracetamol was labeled with 125 I and adsorption isotherms were obtained using radioanalytical and spectrophotometric techniques. The radioanalytical method overestimates the paracetamol adsorption. The validity of the chosen approach for qualitative assessment of SG influence over the adsorption process was demonstrated.

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Section: Methods and Proceduresmentioning

confidence: 99%

Section: Methods and Proceduresmentioning

confidence: 99%

Section: Methods and Proceduresmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Interaction of paracetamol and 125I-paracetamol with surface groups of activated carbon: theoretical and experimental study

Hernández-Valdés

Enríquez-Victorero

Pizarro-Lou³

et al. 2015

J Radioanal Nucl Chem

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Improving of understanding of beta-hexachlorocyclohexane (HCH) adsorption on activated carbons by temperature-programmed desorption studies

Passé-Coutrin¹,

Maisonneuve²,

Durimel³

et al. 2015

Environ Sci Pollut Res

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In order to understand the interactions between beta-hexachlorocyclohexane (HCH) and chemical groups at activated carbon (AC) surface, the solid samples were hydrogenated aiming to decrease the amounts of oxygenated groups. Two AC samples designated by BagH2O and BagP1.5 were prepared by water vapor activation and phosphoric acid activation, respectively, of sugarcane bagasse used as an AC precursor. A more simple molecule 1,2,3-trichloropropane (TCP) is used as a model of chlorinated compound. The AC were characterized by infrared, X-ray photoelectron spectroscopy (XPS), Raman resonance spectroscopies, as well as temperature-programmed desorption coupled with mass spectrometry (TPD-MS). BagP1.5 and BagH2O AC surface contained oxygenated groups. Upon hydrogenation, a decrease of most of these group amxounts was observed for both samples, while hydroxyl groups increased. On the basis of temperature-programmed desorption data obtained for AC samples contaminated with TCP or HCH, it was possible to determine the type of hydrogen bond formed between each AC and HCH.

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Guest-host complexes of 1-iodochlordecone and β-1-iodo-pentachlorocyclohexane with cyclodextrins as radiotracers of organochlorine pesticides in polluted water

Jäuregui‐Haza

Ferino-Pérez

Gamboa‐Carballo

et al. 2020

Environ Sci Pollut Res

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

Cited by 16 publications

References 56 publications

Interaction of paracetamol and 125I-paracetamol with surface groups of activated carbon: theoretical and experimental study

Interaction of paracetamol and 125I-paracetamol with surface groups of activated carbon: theoretical and experimental study

Improving of understanding of beta-hexachlorocyclohexane (HCH) adsorption on activated carbons by temperature-programmed desorption studies

Guest-host complexes of 1-iodochlordecone and β-1-iodo-pentachlorocyclohexane with cyclodextrins as radiotracers of organochlorine pesticides in polluted water

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