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INTRODUCTION TO A SPECIAL ISSUE ON MOLECULAR COMPUTER SIMULATIONS OF CLAYS AND CLAY–WATER INTERFACES: RECENT PROGRESS, CHALLENGES, AND OPPORTUNITIES
Clays and Clay Minerals August 01, 2016, Vol.64, 335-336. doi:https://doi.org/10.1346/CCMN.2016.0640400
CADMIUM(II) COMPLEXES ADSORBED ON CLAY EDGE SURFACES: INSIGHT FROM FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATION
Clays and Clay Minerals August 01, 2016, Vol.64, 337-347. doi:https://doi.org/10.1346/CCMN.2016.0640402
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, APPLICATION...
Clays and Clay Minerals August 01, 2016, Vol.64, 348-373. doi:https://doi.org/10.1346/CCMN.2016.0640401
MOLECULAR DYNAMICS SIMULATIONS OF ANION EXCLUSION IN CLAY INTERLAYER NANOPORES
Clays and Clay Minerals August 01, 2016, Vol.64, 374-388. doi:https://doi.org/10.1346/CCMN.2016.0640403
MOLECULAR SIMULATION OF CESIUM ADSORPTION AT THE BASAL SURFACE OF PHYLLOSILICATE MINERALS
Clays and Clay Minerals August 01, 2016, Vol.64, 389-400. doi:https://doi.org/10.1346/CCMN.2016.0640405
STRUCTURAL AND SPECTROSCOPIC CHARACTERIZATION OF MONTMORILLONITE INTERCALATED WITH N-BUTYLAMMONIUM CATIONS (N = 1–4) – MODELING AND EXPERIMENTAL STUDY
Clays and Clay Minerals August 01, 2016, Vol.64, 401-412. doi:https://doi.org/10.1346/CCMN.2016.0640404
STABILITY OF THE HYDRONIUM CATION IN THE STRUCTURE OF ILLITE
Clays and Clay Minerals August 01, 2016, Vol.64, 413-424. doi:https://doi.org/10.1346/CCMN.2016.0640406
EFFECT OF POLYDISPERSITY OF CLAY PLATELETS ON THE AGGREGATION AND MECHANICAL PROPERTIES OF CLAY AT THE MESOSCALE
Clays and Clay Minerals August 01, 2016, Vol.64, 425-437. doi:https://doi.org/10.1346/CCMN.2016.0640407
COMPARATIVE COMPUTATIONAL STUDY OF Np(V) AND U(VI) ADSORPTION ON (110) EDGE SURFACES OF MONTMORILLONITE
Clays and Clay Minerals August 01, 2016, Vol.64, 438-451. doi:https://doi.org/10.1346/CCMN.2016.0640408
STRUCTURE AND DYNAMICS OF WATER–SMECTITE INTERFACES: HYDROGEN BONDING AND THE ORIGIN OF THE SHARP O–DW/O–HW INFRARED BAND FROM MOLECULAR SIMULATIONS
Marek Szczerba; Artur Kuligiewicz; Arkadiusz Derkowski; Vassilis Gionis; Georgios D. Chryssikos; Andrey G. Kalinichev
Clays and Clay Minerals August 01, 2016, Vol.64, 452-471. doi:https://doi.org/10.1346/CCMN.2016.0640409
ION ADSORPTION AT CLAY-MINERAL SURFACES: THE HOFMEISTER SERIES FOR HYDRATED SMECTITE MINERALS
Clays and Clay Minerals August 01, 2016, Vol.64, 472-487. doi:https://doi.org/10.1346/CCMN.2016.0640310
INTERCALATION OF ETHYLENE GLYCOL IN SMECTITES: SEVERAL MOLECULAR SIMULATION MODELS VERIFIED BY X-RAY DIFFRACTION DATA
Clays and Clay Minerals August 01, 2016, Vol.64, 488-502. doi:https://doi.org/10.1346/CCMN.2016.0640411
CHANGES IN THE INTERLAYER STRUCTURE AND THERMODYNAMICS OF HYDRATED MONTMORILLONITE UNDER BASIN CONDITIONS: MOLECULAR SIMULATION APPROACHES
Clays and Clay Minerals August 01, 2016, Vol.64, 503-511. doi:https://doi.org/10.1346/CCMN.2016.0640412
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Cover Image
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Molecular dynamics simulation (upper-left figure) of Cl– exclusion from (lower left figure) and Na+ condensation in (lower right figure) the interlayer of montmorillonite. Anion exclusion predictions based on the Poisson-Boltzmann equation were consistent with the MD simulation results, if they included a distance of closest approach of ions to the clay mineral surface on the order of 2.0±0.8 Å (upper right figure). See “Molecular dynamics simulations of anion exclusion in clay interlayer nanopores” by Tournassat et al., this issue. - PDF Icon PDF LinkTable of Contents
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