Computer Simulations to Predict the Adsorption and Cation Exchange at Mineral Surfaces

Sen Yang, Qian Wang, Chang Zhu, Gang Yang

2018

Abstract

Computer simulations play a critical role in geochemical science. In this work, density functional theory calculations were employed to address some critical issues that are the adsorption of metal ions and cation exchange at clay surfaces. Data showed that the adsorption strengths of metal ions at clay surfaces were enhanced pronouncedly due to the increase of surface charges, while for specific clay particles (with determined surface charges), the adsorption strengths greatly declined with more loading of metal ions. Metal ions adsorbed at clay surfaces can be inter-exchanged, and the exchange difficulty significantly relied on the identity of metal ions and the type of clay minerals. The Hofmeister effects abided by the sequences of Cs+ > K+ > Na+ > Li+ on montmorillonite, and kaolinite whereas of Na+ > Li+ > Cs+ ≥ K+ on beidellite. Based on the cation exchange studies, mechanism of cation exchange at clay surfaces has been proposed. The cation exchange equilibrium constants were calculated for the various alkali ions at the surfaces of different clay minerals, which are in accord with the experimental observations.

Paper Citation

in Harvard Style

Yang S., Wang Q., Zhu C. and Yang G. (2018). Computer Simulations to Predict the Adsorption and Cation Exchange at Mineral Surfaces.In Proceedings of the International Workshop on Environment and Geoscience - Volume 1: IWEG, ISBN 978-989-758-342-1, pages 314-318. DOI: 10.5220/0007429703140318

in Bibtex Style

@conference{iweg18,
author={Sen Yang and Qian Wang and Chang Zhu and Gang Yang},
title={Computer Simulations to Predict the Adsorption and Cation Exchange at Mineral Surfaces},
booktitle={Proceedings of the International Workshop on Environment and Geoscience - Volume 1: IWEG,},
year={2018},
pages={314-318},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0007429703140318},
isbn={978-989-758-342-1},
}

in EndNote Style

TY - CONF

JO - Proceedings of the International Workshop on Environment and Geoscience - Volume 1: IWEG,
TI - Computer Simulations to Predict the Adsorption and Cation Exchange at Mineral Surfaces
SN - 978-989-758-342-1
AU - Yang S.
AU - Wang Q.
AU - Zhu C.
AU - Yang G.
PY - 2018
SP - 314
EP - 318
DO - 10.5220/0007429703140318