Collective excitations in Hydrogen across the pressure-induced transition from molecular to atomic fluid
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915361084932096 |
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| author | Ilenkov, I. -M. Bryk, T. |
| author_facet | Ilenkov, I. -M. Bryk, T. |
| contents | Dispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics (AIMD) simulations. The obtained density dependence of the adiabatic and high-frequency speed of sound contains a plateau in the region of the molecular-to-atomic fluid transition. We show, that the five-variable thermo-viscoelastic model of generalized hydrodynamics for pure molecular H$_2$ and pure atomic (H) fluids is able to recover perfectly the AIMD-derived time correlation functions and sound eigenvalues nicely agree with the numerically estimated sound dispersion. In the region of the molecular-to-atomic fluid transition a dynamic model of chemical reacting mixture should be applied. We discuss the calculations of time correlation functions from molecular/atomic units in the reacting mixture from AIMD trajectories. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_20791 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Collective excitations in Hydrogen across the pressure-induced transition from molecular to atomic fluid Ilenkov, I. -M. Bryk, T. Chemical Physics Disordered Systems and Neural Networks Dispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics (AIMD) simulations. The obtained density dependence of the adiabatic and high-frequency speed of sound contains a plateau in the region of the molecular-to-atomic fluid transition. We show, that the five-variable thermo-viscoelastic model of generalized hydrodynamics for pure molecular H$_2$ and pure atomic (H) fluids is able to recover perfectly the AIMD-derived time correlation functions and sound eigenvalues nicely agree with the numerically estimated sound dispersion. In the region of the molecular-to-atomic fluid transition a dynamic model of chemical reacting mixture should be applied. We discuss the calculations of time correlation functions from molecular/atomic units in the reacting mixture from AIMD trajectories. |
| title | Collective excitations in Hydrogen across the pressure-induced transition from molecular to atomic fluid |
| topic | Chemical Physics Disordered Systems and Neural Networks |
| url | https://arxiv.org/abs/2506.20791 |