Journal article
Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate
International Journal of Quantum Chemistry, Vol.118(17)
2018
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.
Details
- Title
- Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate
- Authors/Creators
- N.N. Ha (Author/Creator) - Hanoi National University of EducationL.M. Cam (Author/Creator) - Hanoi National University of EducationN. Thi Thu Ha (Author/Creator)Z-T Jiang (Author/Creator) - Murdoch UniversityM. El-Harbawi (Author/Creator) - King Saud UniversityC-Y Yin (Author/Creator) - Ngee Ann Polytechnic
- Publication Details
- International Journal of Quantum Chemistry, Vol.118(17)
- Publisher
- John Wiley and Sons Inc.
- Identifiers
- 991005544093107891
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 3 Agriculture, Environment & Ecology
- 3.91 Contamination & Phytoremediation
- 3.91.660 Arsenic Biogeochemistry
- Web Of Science research areas
- Chemistry, Physical
- Mathematics, Interdisciplinary Applications
- Physics, Atomic, Molecular & Chemical
- Quantum Science & Technology
- ESI research areas
- Chemistry