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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2512.05347 |
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| _version_ | 1866908694810198016 |
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| author | Galaviz, Pablo Yu, Dehong de Souza, Nicolas Kimura, Sho Kojima, Yoshitomo Mori, Seiji Yamaguchi, Akira |
| author_facet | Galaviz, Pablo Yu, Dehong de Souza, Nicolas Kimura, Sho Kojima, Yoshitomo Mori, Seiji Yamaguchi, Akira |
| contents | This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the influence of temperature, crustal structure, and surface-adsorbed water molecules on the nanopore's structural and dynamic properties. We performed classical molecular dynamics simulations of nanopore and bulk silica, and used density functional theory (DFT) calculations for bulk silica for comparison. The resulting VDOS shows relatively good agreement with DFT and experimental data. The temperature has a relatively low effect on the dry nanopore. The inclusion of H2O molecules significantly affects the VDOS. The low-energy modes are dominated by H2O VDOS and increase with loading. This work is an essential step towards characterizing silica nanopores via molecular dynamics and provides a valuable reference for experimental comparison with X-ray and neutron scattering VDOS results. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_05347 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Phonon density of states of silica (SiO2) nanopore via molecular dynamics simulations Galaviz, Pablo Yu, Dehong de Souza, Nicolas Kimura, Sho Kojima, Yoshitomo Mori, Seiji Yamaguchi, Akira Materials Science This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the influence of temperature, crustal structure, and surface-adsorbed water molecules on the nanopore's structural and dynamic properties. We performed classical molecular dynamics simulations of nanopore and bulk silica, and used density functional theory (DFT) calculations for bulk silica for comparison. The resulting VDOS shows relatively good agreement with DFT and experimental data. The temperature has a relatively low effect on the dry nanopore. The inclusion of H2O molecules significantly affects the VDOS. The low-energy modes are dominated by H2O VDOS and increase with loading. This work is an essential step towards characterizing silica nanopores via molecular dynamics and provides a valuable reference for experimental comparison with X-ray and neutron scattering VDOS results. |
| title | Phonon density of states of silica (SiO2) nanopore via molecular dynamics simulations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.05347 |