Dielectric and Structural Study of Water with Various NaCl Concentrations via Molecular Dynamics
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arXiv
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866910664848572416 |
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| author | Fuentes-Azcatl, Raúl |
| author_facet | Fuentes-Azcatl, Raúl |
| contents | Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$ε_{Flex}$ model, which offers an enhanced reproduction of various properties compared to other flexible models and non-polarisable rigid models. This includes improvements in the prediction of the infrared spectrum. For the ions, we utilise two distinct models: NaCl/Madrid and NaCl/$ε$, allowing for a comparative analysis of their impact on the system's behaviour. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2410_18782 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Dielectric and Structural Study of Water with Various NaCl Concentrations via Molecular Dynamics Fuentes-Azcatl, Raúl Statistical Mechanics Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$ε_{Flex}$ model, which offers an enhanced reproduction of various properties compared to other flexible models and non-polarisable rigid models. This includes improvements in the prediction of the infrared spectrum. For the ions, we utilise two distinct models: NaCl/Madrid and NaCl/$ε$, allowing for a comparative analysis of their impact on the system's behaviour. |
| title | Dielectric and Structural Study of Water with Various NaCl Concentrations via Molecular Dynamics |
| topic | Statistical Mechanics |
| url | https://arxiv.org/abs/2410.18782 |