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Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate

Lookup NU author(s): Professor Chun Yang Yin

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Abstract

© 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.

Publication metadata

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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