Sofiane Schaack
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View article: When Quantum Fluctuations Meet Structural Instabilities: The Isotope- and Pressure-Induced Phase Transition in the Quantum Paraelectric NaOH
When Quantum Fluctuations Meet Structural Instabilities: The Isotope- and Pressure-Induced Phase Transition in the Quantum Paraelectric NaOH Open
Anhydrous sodium hydroxide, a common and structurally simple compound, shows spectacular isotope effects: NaOD undergoes a first-order transition, which is absent in NaOH. By combining ab initio electronic structure calculations with Feynm…
View article: How methane hydrate recovers at very high pressure the hexagonal ice structure
How methane hydrate recovers at very high pressure the hexagonal ice structure Open
Methane hydrate was recently shown, both experimentally and through simulations, to be stable up to the remarkably high pressure of 150 GPa. A new methane hydrate high-pressure (MH-IV) phase, reminiscent of ice at ambient pressure, was des…
View article: Nuclear quantum effects in hydrated nanocrystals
Nuclear quantum effects in hydrated nanocrystals Open
The quantum nature of nuclei yields unexpected and often paradoxical behaviors. Due to the lightness of its nucleus, the hydrogen is a most likely candidate for such effects. During this thesis, we focus on complexe hydrated systems, namel…
View article: Unsupervised Exploration of MoS<sub>2</sub> Nanocluster Configurations: Structures, Energetics, and Electronic Properties
Unsupervised Exploration of MoS<sub>2</sub> Nanocluster Configurations: Structures, Energetics, and Electronic Properties Open
We propose an efficient method to explore the configuration space of nanoclusters by combining together ab initio molecular dynamics, metadynamics, and data clustering algorithms. On the one side, we employ collective variables sensitive t…
View article: Observation of methane filled hexagonal ice stable up to 150 GPa
Observation of methane filled hexagonal ice stable up to 150 GPa Open
Significance Gas clathrates in which water cages enclose the guest gas molecules naturally form on our planet, for instance on ocean floors. Related methane hydrates are also expected to be present under very high pressures (10 to 200 GPa)…
View article: H-bond symmetrization in high pressure methane hydrate
H-bond symmetrization in high pressure methane hydrate Open
International audience
View article: Orientational Ordering, Locking-in, and Distortion of CH<sub>4</sub> Molecules in Methane Hydrate III under High Pressure
Orientational Ordering, Locking-in, and Distortion of CH<sub>4</sub> Molecules in Methane Hydrate III under High Pressure Open
We investigate the effects of high pressure on the reorientational and vibrational dynamics of methane molecules embedded in methane hydrate III - the stable form of methane for pressures above 2 GPa at room temperature - by combining high…