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

Ha, N.N., Cam, L.M., Thi Thu Ha, N., Jiang, Z-T, El-Harbawi, M. and Yin, C-Y (2018) Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate. International Journal of Quantum Chemistry, 118 (17).

Link to Published Version: https://doi.org/10.1002/qua.25653
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Abstract

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 HAsO2/4 ions adsorbed) in comparison to the [FeO(OH)]6/CNT‐1.6 (diameter 1.6 nm ‐ microporous) system.

Item Type: Journal Article
Murdoch Affiliation: School of Engineering and Information Technology
Publisher: John Wiley and Sons Inc.
URI: http://researchrepository.murdoch.edu.au/id/eprint/41394
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