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Mass Transfer & Porous Media (MTPM) - Andra

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P/<strong>MTPM</strong>/1The free energy cost of forcing an anion into the interlayer was estimated using a set of biased simulationscombined with an unbiased scheme named Weighted Histogram Analysis Method (Roux 1995). Therelatively high value of this penalty (about 30 kJ/mol, that is 12 times the thermal energy at 298K) confirmsthat anions are excluded from the interlayer.CONCLUSIONThis study gives the first microscopic insights into the dynamics of exchange of water and ions betweeninterlayer porosity and microporosity. It will allow to better understand the different diffusion mechanismof water, cations and anions in clay minerals.References:ANDRA, Référentiel Matériaux, vol. 1 : Matériaux à base d’argiles gonflantes (2005)V. Marry and P. Turq, J. Phys. Chem. B 107, 1832 (2003)B. Roux, Comput. Phys. Comm. 91 (1-3), 275 (1995)Page 424INTERNATIONAL MEETING, SEPTEMBER 17...>...18, 2007, LILLE, FRANCECLAYS IN NATURAL & ENGINEERED BARRIERSFOR RADIOACTIVE WASTE CONFINEMENT

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