Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations
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| Format: | Preprint |
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2025
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| _version_ | 1866912496485400576 |
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| author | Varghese, Sleeba Illien, Pierre Rotenberg, Benjamin |
| author_facet | Varghese, Sleeba Illien, Pierre Rotenberg, Benjamin |
| contents | Understanding the dynamic behavior of polar fluids is essential for modeling complex systems such as electrolytes and biological media. In this work, we develop and apply a Stochastic Density Functional Theory (SDFT) framework to describe the polarization dynamics in the Stockmayer fluid, a prototypical model of dipolar liquids consisting of Lennard-Jones particles with embedded point dipoles. Starting from the overdamped Langevin dynamics of dipolar particles, we derive analytical expressions for the intermediate scattering functions and dynamic structure factors of the longitudinal and transverse components of the polarization field, within linearized SDFT. To assess the theory's validity, we compare its predictions with results from Brownian Dynamics simulations of the Stockmayer fluid. We find that SDFT captures the longitudinal polarization fluctuations accurately, while transverse fluctuations are underestimated due to the neglect of dipolar correlations. By incorporating the Kirkwood factor into a modified SDFT, we recover quantitative agreement for both components across a range of dipole strengths. This study highlights the utility of SDFT as a coarse-grained description of polar fluid dynamics and provides insights into the role of collective effects in polarization relaxation. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2507_16239 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations Varghese, Sleeba Illien, Pierre Rotenberg, Benjamin Soft Condensed Matter Chemical Physics Computational Physics Understanding the dynamic behavior of polar fluids is essential for modeling complex systems such as electrolytes and biological media. In this work, we develop and apply a Stochastic Density Functional Theory (SDFT) framework to describe the polarization dynamics in the Stockmayer fluid, a prototypical model of dipolar liquids consisting of Lennard-Jones particles with embedded point dipoles. Starting from the overdamped Langevin dynamics of dipolar particles, we derive analytical expressions for the intermediate scattering functions and dynamic structure factors of the longitudinal and transverse components of the polarization field, within linearized SDFT. To assess the theory's validity, we compare its predictions with results from Brownian Dynamics simulations of the Stockmayer fluid. We find that SDFT captures the longitudinal polarization fluctuations accurately, while transverse fluctuations are underestimated due to the neglect of dipolar correlations. By incorporating the Kirkwood factor into a modified SDFT, we recover quantitative agreement for both components across a range of dipole strengths. This study highlights the utility of SDFT as a coarse-grained description of polar fluid dynamics and provides insights into the role of collective effects in polarization relaxation. |
| title | Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations |
| topic | Soft Condensed Matter Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2507.16239 |