Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations
This study investigates sodium ion (Na⁺) diffusion in sodium silicate glasses Na₂O.mSiO₂ (NSm, m = 1, 2, 3, 4) at 1173K using molecular dynamics simulations. Instead of traditional Radial Distribution Function (RDF) or Coordination Number methods, simplex analysis identifies diffusion pathways, reve...
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The University of Danang
2025-03-01
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| Series: | Tạp chí Khoa học và Công nghệ |
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| Online Access: | https://jst-ud.vn/jst-ud/article/view/9531 |
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| author | Pham Thi Lien |
| author_facet | Pham Thi Lien |
| author_sort | Pham Thi Lien |
| collection | DOAJ |
| description | This study investigates sodium ion (Na⁺) diffusion in sodium silicate glasses Na₂O.mSiO₂ (NSm, m = 1, 2, 3, 4) at 1173K using molecular dynamics simulations. Instead of traditional Radial Distribution Function (RDF) or Coordination Number methods, simplex analysis identifies diffusion pathways, revealing structural dynamics and ion mobility. Key findings include differences in the number of simplexes (NSP), bridging oxygens in a simplex (ZBO), and simplex size (SPS), which significantly affect Na⁺ diffusion. Simplexes with fewer bridging oxygens facilitate Na⁺ movement. Na⁺ ions often leave and return to their original simplex, creating a correlation effect on diffusion. Parameters like mean squared displacement (d²) and average residence time (tₛ) in simplexes are linked to Na⁺ diffusion coefficients, contributing to a better understanding of the Na⁺ diffusion mechanism. |
| format | Article |
| id | doaj-art-8fd038736b294d4cbb343cf8d7f74fdf |
| institution | OA Journals |
| issn | 1859-1531 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | The University of Danang |
| record_format | Article |
| series | Tạp chí Khoa học và Công nghệ |
| spelling | doaj-art-8fd038736b294d4cbb343cf8d7f74fdf2025-08-20T02:10:42ZengThe University of DanangTạp chí Khoa học và Công nghệ1859-15312025-03-01545810.31130/ud-jst.2025.514E9525Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulationsPham Thi Lien0University of Economics - Technology for Industries, VietnamThis study investigates sodium ion (Na⁺) diffusion in sodium silicate glasses Na₂O.mSiO₂ (NSm, m = 1, 2, 3, 4) at 1173K using molecular dynamics simulations. Instead of traditional Radial Distribution Function (RDF) or Coordination Number methods, simplex analysis identifies diffusion pathways, revealing structural dynamics and ion mobility. Key findings include differences in the number of simplexes (NSP), bridging oxygens in a simplex (ZBO), and simplex size (SPS), which significantly affect Na⁺ diffusion. Simplexes with fewer bridging oxygens facilitate Na⁺ movement. Na⁺ ions often leave and return to their original simplex, creating a correlation effect on diffusion. Parameters like mean squared displacement (d²) and average residence time (tₛ) in simplexes are linked to Na⁺ diffusion coefficients, contributing to a better understanding of the Na⁺ diffusion mechanism.https://jst-ud.vn/jst-ud/article/view/9531simplexsodium silicate glassmolecular dynamics simulations |
| spellingShingle | Pham Thi Lien Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations Tạp chí Khoa học và Công nghệ simplex sodium silicate glass molecular dynamics simulations |
| title | Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations |
| title_full | Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations |
| title_fullStr | Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations |
| title_full_unstemmed | Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations |
| title_short | Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations |
| title_sort | comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations |
| topic | simplex sodium silicate glass molecular dynamics simulations |
| url | https://jst-ud.vn/jst-ud/article/view/9531 |
| work_keys_str_mv | AT phamthilien comparisonofsodiumiondiffusionbetweensimplexesindifferentsilicateglasssystemsusingmoleculardynamicssimulations |