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The atomistic mechanisms of the hydroxylation and dissolution of oxide glasses in aqueous environments play a fundamentally important role in the development of nuclear radiation waste containment materials, sealing glasses for advanced batteries, bioactive glasses for medical applications, thin film display glasses, and fracture mechanics of optical fibers. However, atomistic mechanisms are difficult to obtain experimentally. We have been using robust molecular dynamics computer simulations to study the interactions between water and silicate glasses and more recently have used the potential of mean force (PMF) calculations to obtain free energy barriers for dissolution of pure silica (SiO2) that explain experimental data. We will expand these PMF calculations to include more complicated surfaces and other cations in the glass surface structure to evaluate their effect on dissolution.
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