期刊
APPLIED CLAY SCIENCE
卷 51, 期 1-2, 页码 177-181出版社
ELSEVIER
DOI: 10.1016/j.clay.2010.10.027
关键词
Atomic Monte Carlo; Montmorillonite; Swelling; Shrinking
Monte Carlo molecular modelling simulations were performed to investigate the swelling and shrinking behaviour of hydrated Wyoming-type montmorillonite (MMT) including different counterions. MCY, TIP4P, and SPC/E water and potential models were employed to Li- and Na-montmorillonite. The simulation data with the SPC/E water model fitted the experimental swelling curves. The agreement between our results and available experimental and/or preceding theoretical results allow us to predict the swelling and shrinking behaviour of MMT including other cations such as some heavy metal ions (Ni2+, Zn2+ and Pb2+). The hysteresis between swelling and shrinking is due to the different mechanism of adsorption and desorption by breaking and re-formation of hydrogen bonds between the water molecules. (C) 2010 Elsevier B.V. All rights reserved.
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