Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations Page: 35
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rich remnant of multicomponent silicate glasses. The silica gels are analyzed and then
input into a three-component model consisting of dense silica, silica gel, and bulk water,
and high temperature evolution of the structure was performed. From these systems,
changes in the silica, gel, and water regions of the system can be evaluated and the
differences in localized features, intermediate range structures, and silica speciation in
water are identified. The result is a complex multiphase model which highlights how the
inclusion of an interfacial silica gel in dissolution model changes the analysis of the
water-silica interface.35
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Rimsza, Jessica M. Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations, dissertation, May 2016; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc849660/m1/46/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .