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Integrated QMMM and Monte Carlo methods for analysis of adsorptive interactions between goethite cluster, carbon nanotubes, and arsenate
Author(s) -
Ha Nguyen Ngoc,
Cam Le Minh,
Thi Thu Ha Nguyen,
Jiang ZhongTao,
ElHarbawi Mohanad,
Yin ChunYang
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25653
Subject(s) - arsenate , adsorption , microporous material , goethite , carbon nanotube , carbon fibers , mesoporous material , chemistry , cluster (spacecraft) , monte carlo method , materials science , arsenic , chemical engineering , nanotechnology , organic chemistry , catalysis , composite material , statistics , mathematics , composite number , computer science , engineering , programming language
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., totalHAsO 4 2 −ions adsorbed) in comparison to the [FeO(OH)] 6 /CNT‐1.6 (diameter 1.6 nm ‐ microporous) system.