Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Sofiane Schaack"'
Publikováno v:
Scientific Reports
Scientific Reports, Nature Publishing Group, 2020, 10 (1), ⟨10.1038/s41598-020-64813-8⟩
Scientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
Scientific Reports, Nature Publishing Group, 2020, 10 (1), ⟨10.1038/s41598-020-64813-8⟩
Scientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
International audience; Transport of hydrogen in hydrous minerals under high pressure is a key step for the water cycle within the Earth interior. Brucite Mg(OH) 2 is one of the simplest minerals containing hydroxyl groups and is believed to decompos
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024504. ⟨10.1063/1.5129617⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024504. ⟨10.1063/1.5129617⟩
International audience; 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 pres
Autor:
Umbertoluca Ranieri, Sofiane Schaack, Fabio Finocchi, Livia E. Bove, Richard Gaal, Philippe Depondt, Philippe Gillet, Werner F. Kuhs
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2019, 116 (33), pp.16204-16209. ⟨10.1073/pnas.1904911116⟩
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2019, 116 (33), pp.16204-16209. ⟨10.1073/pnas.1904911116⟩
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 a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f823f63af4f03daf2fe60a431a7fc2d6
https://hal.archives-ouvertes.fr/hal-02272820
https://hal.archives-ouvertes.fr/hal-02272820
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, 2019, 123 (36), pp.22564-22569. ⟨10.1021/acs.jpcc.9b04763⟩
Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (36), pp.22564-22569. ⟨10.1021/acs.jpcc.9b04763⟩
Journal of Physical Chemistry C, 2019, 123 (36), pp.22564-22569. ⟨10.1021/acs.jpcc.9b04763⟩
Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (36), pp.22564-22569. ⟨10.1021/acs.jpcc.9b04763⟩
International audience; 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 variable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24fc7caa21ec329792a08dbbd54c5519
https://hal.sorbonne-universite.fr/hal-02340211
https://hal.sorbonne-universite.fr/hal-02340211
Publikováno v:
IUPAP
IUPAP, Jun 2016, Paris, France. pp.012018, ⟨10.1088/1742-6596/1136/1/012018⟩
IUPAP, Jun 2016, Paris, France. pp.012018, ⟨10.1088/1742-6596/1136/1/012018⟩
International audience; First-principle molecular dynamics simulations of methane hydrate MH-III, including the quantum properties of the hydrogen nuclei, were carried out at pressures in the 5-65 GPa range, in order to observe the H-bond symmetrizat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74aab20aa1780ddf5dd2feacc63f3e1c
https://hal.science/hal-01985288
https://hal.science/hal-01985288