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Geometrical and chemical effects of water diffusion in silicate gels: Molecular dynamics and random walk simulations
Understanding mass transport in the alteration layers of glass surfaces is a crucial component of the safety assessment of nuclear waste glass. In this work, we model such an alteration layer as a silicate gel with water through a molecular dynamics (MD) simulation with a reactive force field. Gels with various water contents (WCs) ranging from 5.1 to 30.7 wt % $30.7 \,{\rm wt}\%$ are produced via high-temperature annealing with water and silica.
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