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Lookup NU author(s): Dr Chun Yang Yin
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© 2018 Wiley Periodicals, Inc. Iron-immobilized nanoporous carbon is a well-known adsorbent used in treating arsenic-contaminated waters. In this contribution, we present findings on the adsorptive interactions and dynamics of arsenate-goethite cluster ([FeO(OH)]6) with carbon nanotubes (CNTs) using hybridized quantum mechanics/molecular mechanics (QMMM) calculations. The CNTs adsorption mechanism is of interest since a better understanding of the fundamental interactions between arsenate, goethite, and carbon surfaces would translate to advances in CNT-based adsorbent production and utilization. Novel applications of general amber force field (GAFF) and isobaric-isothermal Gibbs ensemble Monte Carlo (NpT-GEMC) methods are described. By the abovementioned methods, we postulate that the [FeO(OH)]6/CNT-2.3 (diameter 2.3 nm - mesoporous) system enhances the qualitative (i.e., improved chemisorption) rather than the quantitative adsorptive aspect (i.e., total HAsO42- ions adsorbed) in comparison to the [FeO(OH)]6/CNT-1.6 (diameter 1.6 nm - microporous) system.
Author(s): Ha NN, Cam LM, Thi Thu Ha N, Jiang Z-T, El-Harbawi M, Yin C-Y
Publication type: Article
Publication status: Published
Journal: International Journal of Quantum Chemistry
Year: 2018
Volume: 118
Issue: 17
Print publication date: 05/09/2018
Online publication date: 07/05/2018
Acceptance date: 18/04/2018
ISSN (print): 0020-7608
ISSN (electronic): 1097-461X
Publisher: John Wiley and Sons Inc.
URL: https://doi.org/10.1002/qua.25653
DOI: 10.1002/qua.25653
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