On the system size dependence of the diffusion coefficients in MD simulations: A simple correction formula for pure dense fluids
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arXiv
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866914679223222272 |
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| author | Khrapak, Sergey |
| author_facet | Khrapak, Sergey |
| contents | A practical correction formula relating the self-diffusion coefficient of dense liquids from molecular dynamics simulations with periodic boundary conditions to the self-diffusion coefficient in the thermodynamic limit is discussed. This formula applies to pure dense fluids and has a very simple form $D=D_0(1-γN^{-1/3})$, where $D_0$ is the self-diffusion coefficient in the thermodynamic limit and $N$ is the number of particles in the simulation. The numerical factor $γ$ depends on the geometry of the simulation cell. Remarkably, $γ\simeq 1.0$ for the most popular cubic geometry. The success of this formula is supported by results from MD simulations, including very recent simulations with a ``magic'' simulation geometry. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_09348 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | On the system size dependence of the diffusion coefficients in MD simulations: A simple correction formula for pure dense fluids Khrapak, Sergey Statistical Mechanics Soft Condensed Matter Chemical Physics A practical correction formula relating the self-diffusion coefficient of dense liquids from molecular dynamics simulations with periodic boundary conditions to the self-diffusion coefficient in the thermodynamic limit is discussed. This formula applies to pure dense fluids and has a very simple form $D=D_0(1-γN^{-1/3})$, where $D_0$ is the self-diffusion coefficient in the thermodynamic limit and $N$ is the number of particles in the simulation. The numerical factor $γ$ depends on the geometry of the simulation cell. Remarkably, $γ\simeq 1.0$ for the most popular cubic geometry. The success of this formula is supported by results from MD simulations, including very recent simulations with a ``magic'' simulation geometry. |
| title | On the system size dependence of the diffusion coefficients in MD simulations: A simple correction formula for pure dense fluids |
| topic | Statistical Mechanics Soft Condensed Matter Chemical Physics |
| url | https://arxiv.org/abs/2402.09348 |