Reactions and Interfacial Behaviors of the Water–Amorphous Silica System from Classical and Ab Initio Molecular Dynamics Simulations Page: 74
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including bond angles, bond distances, ring size analysis, and mechanical properties
performed on the 3000 atom systems is included in Reference [235].
Due to the complex internal surface area present in the nanoporous silica
structures, a series of flat surfaces were generated to provide a control for the complex
internal geometries that were studied.
To create a flat surface a dense silica structure was cut in two by extension of the
periodic boundary conditions in the z-direction. Through the insertion of 10A of vacuum
space the system was essentially cleaved in half, creating the flat surface. Five unique
surfaces were generated and underwent relaxation using the same DFT methods
discussed in Section 3.3.2 to remove any high energy sites before water was added to
the system.
3.3.2 Water-Nanoporous Silica Interactions
Once the nanoporous silica structures at the selected porosities (30%, 40%,
50%, 60%, and 70%) were generated, water was introduced into the pore volume
through the following process.
First, a simulation cell of pure water with dimensions of 50Ax50Ax50A was
generated. Then, the water box was overlaid with the nanoporous silica system. Finally,
any water molecules which were outside the nanoporous silica simulation box were
removed, as were any water molecules within 1 A of the nanoporous silica structure.
Snapshots of the resulting hydrated nanoporous silica structure are included as Figure
0-1.74
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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/m1/85/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .