$NVU$ view on energy polydisperse Lennard-Jones systems
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| Format: | Preprint |
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2024
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| author | Lang, Danqi Costigliola, Lorenzo Dyre, Jeppe C. |
| author_facet | Lang, Danqi Costigliola, Lorenzo Dyre, Jeppe C. |
| contents | When energy polydispersity is introduced into the Lennard-Jones (LJ) system, there is little effect on structure and dynamics [Ingebrigtsen and Dyre, J. Phys. Chem. B 127, 2837 (2023)]. For instance, at a given state point both the radial distribution function and the mean-square displacement as a function of time are virtually unaffected by even large energy polydispersity, which is in stark contrast to what happens when size polydispersity is introduced. We here argue -- and validate by simulations of up to 30\% polydispersity -- that this almost invariance of structure and dynamics reflects an approximate invariance of the constant-potential-energy surface. Because $NVU$ dynamics defined as geodesic motion at constant potential energy is equivalent to Newtonian dynamics in the thermodynamic limit, the approximate invariance of the constant-potential-energy surface implies virtually the same physics of energy polydisperse LJ systems as of the standard single-component version. In contrast, the constant-potential-energy surface is significantly affected by introducing size polydispersity. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2411_07829 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | $NVU$ view on energy polydisperse Lennard-Jones systems Lang, Danqi Costigliola, Lorenzo Dyre, Jeppe C. Soft Condensed Matter Disordered Systems and Neural Networks Statistical Mechanics When energy polydispersity is introduced into the Lennard-Jones (LJ) system, there is little effect on structure and dynamics [Ingebrigtsen and Dyre, J. Phys. Chem. B 127, 2837 (2023)]. For instance, at a given state point both the radial distribution function and the mean-square displacement as a function of time are virtually unaffected by even large energy polydispersity, which is in stark contrast to what happens when size polydispersity is introduced. We here argue -- and validate by simulations of up to 30\% polydispersity -- that this almost invariance of structure and dynamics reflects an approximate invariance of the constant-potential-energy surface. Because $NVU$ dynamics defined as geodesic motion at constant potential energy is equivalent to Newtonian dynamics in the thermodynamic limit, the approximate invariance of the constant-potential-energy surface implies virtually the same physics of energy polydisperse LJ systems as of the standard single-component version. In contrast, the constant-potential-energy surface is significantly affected by introducing size polydispersity. |
| title | $NVU$ view on energy polydisperse Lennard-Jones systems |
| topic | Soft Condensed Matter Disordered Systems and Neural Networks Statistical Mechanics |
| url | https://arxiv.org/abs/2411.07829 |