1. Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate
- Author
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Mohanad El-Harbawi, Nguyen Ngoc Ha, Zhong-Tao Jiang, Chun-Yang Yin, Nguyen Thi Thu Ha, and Le Minh Cam
- Subjects
Goethite ,Materials science ,Arsenate ,02 engineering and technology ,Carbon nanotube ,Microporous material ,010501 environmental sciences ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Atomic and Molecular Physics, and Optics ,law.invention ,chemistry.chemical_compound ,Adsorption ,Chemical engineering ,chemistry ,Chemisorption ,law ,visual_art ,visual_art.visual_art_medium ,Density functional theory ,Physical and Theoretical Chemistry ,0210 nano-technology ,Mesoporous material ,0105 earth and related environmental sciences - 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.
- Published
- 2018