Study of the metal ion adsorption capacity of palygorskite by computer simulation Scientific paper

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Published: Feb 12, 2024
Updated: 12.02.2024
DOI: https://doi.org/10.2298/JSC230708082L
Keywords:
palygorskite molecular dynamics heavy metal adsorption polyacrylic acid

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Chuan-Wen Liu
Department of Chemistry, R.O.C Military Academy, Kaohsiung City, Taiwan , ROC
https://orcid.org/0000-0002-8720-8490
Min-Hsien Liu
Department of Chemical and Materials Engineering, Chung Cheng Institute of Technology, National Defense University, R.O.C.
https://orcid.org/0000-0001-9180-5354
To-Mai Wang
Institute of Nuclear Energy Council, ROC
Cheng-Lung Chen
Department of Chemistry, National Sun Yat-sen University, Kaohsiung 804, Taiwan, R.O.C.
Tzu-Hao Ting
Department of Chemistry, Military Academy, R. O. C.

Abstract

Palygorskite is a magnesium-rich aluminosilicate clay mineral with a unique chain-layered structure. This structure gives palygorskite a large spe­cific surface area and interesting physical properties. Many researchers have investigated the applications of palygorskite in various fields, including heavy metal adsorption, petroleum and chemical industries, building materials, medi­cine and agriculture. In this study, molecular dynamics simulations were used to explore the heavy metal adsorption ability of palygorskite. The results showed that polyacrylic acid (PAA) had a heavy metal adsorption ability. In terms of the ability of the substrate to adsorb Pb2+, Ni2+ and Cr3+, palygorskite (attapulgite, ATP) was more effective than SiO2 or clay. Based on this study, the same phenomenon reported in the literature was confirmed, and it was demonstrated that molecular dynamics could properly simulate the filtration of heavy metal ions in water using novel materials. Moreover, H+ was found to play an essential role in assisting PAA/ATP in capturing heavy metal ions. Using this method, we were able to observe the details of heavy-ion adsorption.

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[1]
C.-W. Liu, M.-H. Liu, T.-M. Wang, C.-L. Chen, and T.-H. Ting, “Study of the metal ion adsorption capacity of palygorskite by computer simulation: Scientific paper”, J. Serb. Chem. Soc., vol. 89, no. 1, pp. 39–50, Feb. 2024.
Issue
Vol. 89 No. 1 (2024)
Section
Theoretical Chemistry
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