| title: |
| Mixture of methane and hydrogen under planetary conditions |
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| contributing persons: |
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| contributing corporate bodies: |
| Universität Rostock[Grad-verleihende Institution] |
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38329-6 |
| Universität Rostock. Mathematisch-Naturwissenschaftliche Fakultät[Grad-verleihende Institution] |
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2147083-2 |
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| abstract: |
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This thesis examines the thermodynamic and electronic properties of methane (CH4)
- hydrogen (H2) mixtures under high pressure and temperature conditions relevant to
Uranus- and Neptune-like planets. Density functional theory molecular dynamics (DFT-MD)
simulations are employed to analyze the equation of state, structural changes, the
influence of varying hydrogen concentrations, and to evaluate the validity of the
linear mixing approximation. Furthermore, to mitigate the computational limitations
of DFT-MD, a novel approach combining stochastic-DFT (sDFT) with Langevin dynamics
is introduced.
[English] |
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| document type: |
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| institution: |
| Faculty of Mathematics and Natural Sciences |
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| language: |
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| subject class (DDC): |
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| extent: |
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1 Online-Ressource (verschiedene Seitenzählungen)
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publication /
production: |
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Rostock: Universität Rostock
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October 15, 2025
(normalised date: 2025) |
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| statement of responsibility: |
| vorgelegt von Argha Jyoti Roy |
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| notes: |
| Enthält Zeitschriftenartikel |
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| identifiers: |
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| access condition: |
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| license/rights statement: |
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| RosDok id: |
rosdok_disshab_0000003665 |
| created / modified: |
16.09.2026 / 16.09.2026
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| metadata license: |
The metadata of this document was dedicated to the public domain
(CC0 1.0 Universal Public Domain Dedication). |
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