Publications associées à Clathrate

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Structure:function relationships for thermal and light-induced spin-crossover in isomorphous molecular materials

Sergio Vela Llausi

Isomorphous [FeL2]BF4center dot solv and [FeL2]ClO4center dot solv (L = 4-{isopropylsulfanyl}-2,6-di{pyrazol-1-yl}pyridine; solv = MeNO2, MeCN, 0.67Me(2)CO or H2O) exhibit a variety of thermal spin-crossover (SCO) behaviours. This complexity exte ...

Royal Society of Chemistry2020

Observation of methane filled hexagonal ice stable up to 150 GPa

Philippe Gillet, Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Gas hydrates consist of hydrogen-bonded water frameworks enclosing guest gas molecules and have been the focus of intense research for almost 40 y, both for their fundamental role in the understanding of hydrophobic interactions and for gas storage and ene ...

National Academy of Sciences2019

Advanced Computational Methods for NMR Crystallography

Albert Hofstetter

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

Guest dynamics in methane hydrates and hydrogen hydrates under high pressure

Umbertoluca Ranieri

Hydrates of gas are non-stoichiometric inclusion compounds constituted of water and gas. Therein, the water molecules are hydrogen-bonded and form three-dimensional crystalline networks incorporating different kinds of polar or nonpolar guest gas molecules ...

EPFL2018

Defect chemistry of methylammonium lead iodide

Alessandro Senocrate

The present work deals with the defect chemistry and charge transport properties in halide perovskites, and in particular in the archetypal methylammonium lead iodide. These materials are extensively researched due to their very promising application as li ...

EPFL2018

Vibrational Response of Methylammonium Lead Iodide: From Cation Dynamics to Phonon-Phonon Interactions

Giulia Grancini, Filippo de Angelis

The dynamic evolution of the vibrational interactions in the prototypical CH3NH3PbI3 was studied through a comprehensive experimental and theoretical investigation with a focus on the interactions between the organic cations and the inorganic cage. To date ...

Wiley-VCH Verlag Berlin2016

Hydrothermally-treated Na-X as efficient adsorbents for butadiene removal

Lioubov Kiwi, Jeremy Luterbacher, Florent Emmanuel Héroguel, Guillaume Bastien Baur, Jonathan Spring

An efficient adsorbent for butadiene was synthesized via soft hydrothermal treatment (2 h in boiling water followed by 1 h calcination at 573 K) of industrial Na-X. The adsorption capacity of the zeolite was studied in the low concentration range (20–300 p ...

2015

Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation

Simone Meloni

The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 x 10(6) molecules. This process took two distinct st ...

Amer Inst Physics2014

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

Simone Meloni

The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. The collective variables we used to follow the process are the methane-methane and methane-water coordination numbers, from which ...

Amer Chemical Soc2014