Polarisable soft solvent models with applications in dissipative particle dynamics
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866914125355941888 |
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| author | Chiacchiera, Silvia Warren, Patrick B. Masters, Andrew J. Seaton, Michael A. |
| author_facet | Chiacchiera, Silvia Warren, Patrick B. Masters, Andrew J. Seaton, Michael A. |
| contents | We critically examine a broad class of explicitly polarisable soft solvent models aimed at applications in dissipative particle dynamics. We obtain the dielectric permittivity using the fluctuating box dipole method in linear response theory, and verify the models in relation to several test cases including demonstrating ion desorption from an oil-water interface due to image charge effects. We additionally compute the Kirkwood factor and find it uniformly lies in the range gK approx 0.7-0.8, indicating that dipole-dipole correlations are not negligible in these models. This is supported by measurements of dipole-dipole correlation functions. As a consequence, Onsager theory over-predicts the dielectric permittivity by approximately 20-30 percent. On the other hand, the mean square molecular dipole moment can be accurately estimated with a first-order Wertheim perturbation theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_08373 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Polarisable soft solvent models with applications in dissipative particle dynamics Chiacchiera, Silvia Warren, Patrick B. Masters, Andrew J. Seaton, Michael A. Soft Condensed Matter Statistical Mechanics We critically examine a broad class of explicitly polarisable soft solvent models aimed at applications in dissipative particle dynamics. We obtain the dielectric permittivity using the fluctuating box dipole method in linear response theory, and verify the models in relation to several test cases including demonstrating ion desorption from an oil-water interface due to image charge effects. We additionally compute the Kirkwood factor and find it uniformly lies in the range gK approx 0.7-0.8, indicating that dipole-dipole correlations are not negligible in these models. This is supported by measurements of dipole-dipole correlation functions. As a consequence, Onsager theory over-predicts the dielectric permittivity by approximately 20-30 percent. On the other hand, the mean square molecular dipole moment can be accurately estimated with a first-order Wertheim perturbation theory. |
| title | Polarisable soft solvent models with applications in dissipative particle dynamics |
| topic | Soft Condensed Matter Statistical Mechanics |
| url | https://arxiv.org/abs/2404.08373 |