Mixture of methane and hydrogen under planetary conditions Roy, Argha , 1997- (VerfasserIn) Redmer, Ronald , 1958- (AkademischeR BetreuerIn) Hermann, Andreas (AkademischeR BetreuerIn) Universität Rostock (Grad-verleihende Institution) Universität Rostock Mathematisch-Naturwissenschaftliche Fakultät (Grad-verleihende Institution) Text theses Text Hochschulschrift 2025 October 15, 2025 eng ger electronic resourceremoteComputermedienOnline-Ressourceapplication/pdf1 Online-Ressource (verschiedene Seitenzählungen) Illustrationen, Diagramme 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.<eng> Open Access Namensnennung 4.0 International vorgelegt von Argha Jyoti Roy Enthält Zeitschriftenartikel GutachterInnen: Ronald Redmer (Universität Rostock) ; Andreas Hermann (University of Edinburgh) Dissertation Universität Rostock 2026 Kumulative Dissertation 530 660.296 660 https://purl.uni-rostock.de/rosdok/id00005794 https://doi.org/10.18453/rosdok_id00005794 https://nbn-resolving.org/urn:nbn:de:gbv:28-rosdok_id00005794-0 https://d-nb.info/1420686488/34 Mixture of methane and hydrogen under planetary conditions--(DE-627)1984180703 urn:nbn:de:gbv:28-rosdok_id00005794-0 doi: 10.18453/rosdok_id00005794 oclc: 1616345131 ppn: (DE-627)1984175440