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Introduction to a Special Issue on Molecular Computer Simulations of Clays and Clay-Water Interfaces: Recent Progress, Challenges, and Opportunities

Published online by Cambridge University Press:  01 January 2024

Andrey G. Kalinichev*
Affiliation:
Laboratoire SUBATECH (UMR 6457), Ecole des Mines de Nantes, 44307, Nantes, France
Xiandong Liu
Affiliation:
State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing 210093, P.R. China
Randall T. Cygan
Affiliation:
Geochemistry Department, Sandia National Laboratories, Albuquerque, New Mexico, 87185, USA
*
*E-mail address of corresponding author: kalinich@subatech.in2p3.fr

Abstract

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Type
Article
Copyright
Copyright © The Clay Minerals Society 2016

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Footnotes

Guest editors

References

Ebrahimi, D. Whittle, A.J. and Pellenq, R.J.M., 2016 Effect of polydispersity of clay platelets 1 on the aggregation and mechanical properties of clay at mesoscale Clays and Clay Minerals 64 425437.CrossRefGoogle Scholar
Escamilla-Roa, E. Nieto, F. and Sainz-Díaz, C.I., 2016 Stability of hydronium cation in the structure of illite Clays and Clay Minerals 64 413424.CrossRefGoogle Scholar
Ferrage, E., 2016 Investigation of the interlayer organization of water and ions in smectite from the combined use of diffraction experiments and molecular simulations. A review of methodology, applications, and perspectives Clays and Clay Minerals 64 348373.CrossRefGoogle Scholar
Kerisit, S. Okumura, M. Rosso, K.M. and Machida, M., 2016 Molecular simulation of cesium adsorption at the basal surface of phyllosilicate minerals Clays and Clay Minerals 64 389400.CrossRefGoogle Scholar
Kremleva, A. and Krüger, S., 2016 Comparative computational study of Np(V) and U(VI) adsorption on (110) edge surfaces of montmorillonite Clays and Clay Minerals 64 438451.CrossRefGoogle Scholar
Kubicki, J.D. and Bleam, W.F. (editors) (2003) Molecular Modeling of Clays and Mineral Surfaces. CMS Workshop Lectures Series, vol. 12, The Clay Minerals Society, Bloomington, Indiana, USA, 229 pp.Google Scholar
McQuarrie, D.A., 2000 Statistical Mechanics Sausalito, California, USA University Science Books 641 pp..Google Scholar
Scholtzová, E. Madejová, J. Jankovic, L. and Tunega, D., 2016 Structural and spectroscopic characterization of montmorillonite intercalated with n-butylammonium cations (n = 1-4) — Modeling and experimental study Clays and Clay Minerals 64 401412.CrossRefGoogle Scholar
Szczerba, M. Kuligiewicz, A. Derkowski, A. Gionis, V. Chryssikos, G.D. and Kalinichev, A.G., 2016 Structure and dynamics of water-smectite interfaces: Hydrogen bonding and the origin of the sharp O-Dw/O-Hw infrared band from molecular simulations Clays and Clay Minerals 64 452471.CrossRefGoogle Scholar
Szczerba, M. and Kalinichev, A.G., 2016 Intercalation of ethylene glycol in smectites: Several molecular simulation models verified by X-ray diffraction data Clays and Clay Minerals 64 488502.CrossRefGoogle Scholar
Tournassat, C. Bourg, I.C. Holmboe, M. Sposito, G. and Steefel, C.I., 2016 Molecular dynamics simulations of anion exclusion in clay interlayer nanopores Clays and Clay Minerals 64 374388.CrossRefGoogle Scholar
Underwood, T. Erastova, V. and Greenwell, H. C., 2016 Ion adsorption at clay mineral surfaces: The Hofmeister series for hydrated smectite minerals Clays and Clay Minerals 64 472487.CrossRefGoogle Scholar
Zhang, C. Liu, X. Lu, X. Meijer, E.J. Wang, K. He, M. and Wang, R., 2016 Cadmium(II) complexes adsorbed on clay edge surfaces: Insight from first principles molecular dynamics simulation Clays and Clay Minerals 64 337347.CrossRefGoogle Scholar
Zhou, J. Lu, X. and Boek, E.S., 2016 Changes in the interlayer structure and thermodynamics of hydrated montmorillonite under basin conditions: Molecular simulation approaches Clays and Clay Minerals 64 503511.CrossRefGoogle Scholar