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Model silica pores with controllable surface chemistry for molecular dynamics simulatinos

  • Tolga S. Gulmen (a1) and Ward Thompson (a2)

Model amorphous silica pores have been developed for use in molecular dynamics simulations. Specifically, roughly cylindrical pores have been constructed with hydrophilic, hydroxyl-terminated surfaces. The approach is designed to allow systematic variation of the pore radius and surface functionality. Thus, these pores are suitable for studying the variability in solvent structure, energy transfer and reaction dynamics occurring inside the pore due to surface modification. The method is described and the properties of the generated pores are discussed.

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