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Erschienen in:
2020 | OriginalPaper | Buchkapitel
Vibration Frequency Spectrum of Water-Filled Porous Silica Investigated by Molecular Dynamics Simulation
verfasst von : Yudi Rosandi, Gheo R. Fauzi
Erschienen in: Simulation Science
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Abstract
Using Molecular Dynamics (MD) method we evaluated the vibration characteristics of nanoporous silica material. The purpose of this work is to observe the effect of water filling inside the nanopores to the vibration property of silica-water compound system. The vibration frequency spectrum was obtained through the calculation of the velocity auto-correlation function during MD simulation execution. The interaction of atoms in the target was modeled using Reax Force Field. We varied the water density in the pore to observe the transition of the frequency spectrum as the effect of water molecule concentration. The result of our simulation demonstrates that water content in the nanopore modifies significantly the spectral profile of porous silica system. The deviation from pure silica vibration spectrum is a direct consequence from the interaction between silicate based material with the fluid.