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

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Clays and Clay Minerals

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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, 425–437.

    Article  Google 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, 413–424.

    Article  Google 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, 348–373.

    Article  Google 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, 389–400.

    Article  Google 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, 438–451.

    Article  Google 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.

  • McQuarrie, D.A. (2000) Statistical Mechanics. University Science Books, Sausalito, California, USA, 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, 401–412.

    Article  Google 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, 452–471.

    Article  Google 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, 488–502.

    Article  Google 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, 374–388.

    Article  Google 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, 472–487.

    Article  Google 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, 337–347.

    Article  Google 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, 503–511.

    Article  Google Scholar 

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Authors and Affiliations

  1. Laboratoire SUBATECH (UMR 6457), Ecole des Mines de Nantes, 44307, Nantes, France

    Andrey G. Kalinichev

  2. State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing, 210093, P.R. China

    Xiandong Liu

  3. Geochemistry Department, Sandia National Laboratories, Albuquerque, New Mexico, 87185, USA

    Randall T. Cygan

Authors
  1. Andrey G. Kalinichev
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  2. Xiandong Liu
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  3. Randall T. Cygan
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Correspondence to Andrey G. Kalinichev.

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Kalinichev, A.G., Liu, X. & Cygan, R.T. Introduction to a Special Issue on Molecular Computer Simulations of Clays and Clay-Water Interfaces: Recent Progress, Challenges, and Opportunities. Clays Clay Miner. 64, 335–336 (2016). https://doi.org/10.1346/CCMN.2016.0640400

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  • DOI: https://doi.org/10.1346/CCMN.2016.0640400

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