Molecular dynamics simulations of exchange behavior of radionuclides into montmorillonite: Unraveling the dynamic processes and microscopic structures
Authors:
- Chi ZhangCZChi Zhang
- Libin LiuLLLibin Liu
- Yunchao DaiYDYunchao Dai
- Kecheng ZhuKZKecheng Zhu
- Ze LiuZLZe Liu
- Hanzhong JiaHJHanzhong Jia
- 3 June 2022
- journal article
- research article
- Published by Elsevier in Applied Clay Science
- Vol. 226
Abstract
No abstract availableKeywords
Funding Information
- Northwest A and F University
- Center for High Performance Computing
- National Natural Science Foundation of China (41877126)
- China Postdoctoral Science Foundation (2021M692652)
This publication has 65 references indexed in Scilit:
- New Theoretical Method for Rapid Prediction of Solvation Free Energy in WaterThe Journal of Physical Chemistry B, 2011
- Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculationsPhysical Chemistry Chemical Physics, 2011
- Reversibility and modeling of adsorption behavior of cesium ions on colloidal montmorillonite particlesApplied Clay Science, 2010
- On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulationGeochimica et Cosmochimica Acta, 2009
- Sorption of Eu(III)/Cm(III) on Ca-montmorillonite and Na-illite. Part 2: Surface complexation modellingGeochimica et Cosmochimica Acta, 2005
- Surface complexation modeling of the sorption of Zn(II) by montmorilloniteColloids and Surfaces A: Physicochemical and Engineering Aspects, 2005
- Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force FieldThe Journal of Physical Chemistry B, 2004
- Molecular Dynamics Study of Aqueous Uranyl Interactions with Quartz (010)The Journal of Physical Chemistry B, 2002
- A mechanistic description of Ni and Zn sorption on Na-montmorillonite Part II: modellingJournal of Contaminant Hydrology, 1997
- Uranium(VI) adsorption to ferrihydrite: Application of a surface complexation modelGeochimica et Cosmochimica Acta, 1994