High-pressure equations of state and phase diagrams of molecular H-C-N-O compounds

Mandy Bethkenhagen

doi:10.18453/rosdok_id00001920

Mandy Bethkenhagen

High-pressure equations of state and phase diagrams of molecular H-C-N-O compounds

Universität Rostock, 2017

https://doi.org/10.18453/rosdok_id00001920

Abstract: The thermodynamic description of molecular systems composed of water, ammonia, and methane at high pressure up to 1 TPa is the subject of this thesis. The focus lies on the calculation of equations of state, phase diagrams, and their characterization by employing the quantum-statistical method density functional theory molecular dynamics. In particular superionic phases are investigated using evolutionary structure searching and the linear mixing approximation is validated. The obtained simulation results serve as input for modeling the interior structure of giant planets such as Uranus.

doctoral thesis free access

title:

High-pressure equations of state and phase diagrams of molecular H-C-N-O compounds

contributing persons:

Mandy Bethkenhagen[VerfasserIn]
	1136292063
Ronald Redmer , Prof. Dr.[AkademischeR BetreuerIn]
	136161324
	Universität Rostock, Institut für Physik
Andreas Hermann , Dr.[AkademischeR BetreuerIn]
	The University of Edinburgh, School of Physics and Astronomy

contributing corporate bodies:

Universität Rostock, Mathematisch-Naturwissenschaftliche Fakultät[Grad-verleihende Institution]
	2147083-2

abstract:

The thermodynamic description of molecular systems composed of water, ammonia, and methane at high pressure up to 1 TPa is the subject of this thesis. The focus lies on the calculation of equations of state, phase diagrams, and their characterization by employing the quantum-statistical method density functional theory molecular dynamics. In particular superionic phases are investigated using evolutionary structure searching and the linear mixing approximation is validated. The obtained simulation results serve as input for modeling the interior structure of giant planets such as Uranus. [English]

Die thermodynamische Beschreibung komplexer Gemische bestehend aus Wasser, Ammoniak und Methan unter hohem Druck bis zu 1 TPa ist Gegenstand dieser Arbeit. Dabei liegt der Fokus auf der Berechnung von Zustandsgleichungen, Phasendiagrammen und deren Charakterisierung mittels Dichtefunktionaltheorie-Molekulardynamik. Insbesondere werden superionische Phasen mit Hilfe von evolutionary structure searching untersucht und die Näherung der linearen Mischung validiert. Die erhaltenen Simulationsergebnisse dienen als Eingabeparameter für die Modellierung des inneren Aufbaus großer Planeten wie Uranus. [German]

document type:

doctoral thesis

institution:

Faculty of Mathematics and Natural Sciences

language:

English

subject class (DDC):

530 Physics

publication /
production:

Rostock: Universität Rostock

2017

identifiers: