Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Volker Haigis"'
Autor:
M. Leydier, Viviana Cristiglio, Henry E. Fischer, Volker Haigis, Louis Hennet, Sandro Jahn, Didier Zanghi, A. Bytchkov, N. Sadiki, Johannes Wagner
Publikováno v:
Chemical Geology
Chemical Geology, Elsevier, 2017, 461, pp.23-33. ⟨10.1016/j.chemgeo.2016.12.036⟩
Chemical Geology, Elsevier, 2017, 461, pp.23-33. ⟨10.1016/j.chemgeo.2016.12.036⟩
To understand the behavior of rare earth elements (REE) in magmatic systems it is important to characterize in a systematic way their incorporation into silicate melts and glasses. Here, we study the structural environment of the REE Y and La in four
Publikováno v:
Chemical Geology
Element partitioning depends strongly on composition and structure of the involved phases. In this study, we use molecular dynamics simulations to investigate the local environment of Y as an exemplary trace element in four silicate melts with differ
Publikováno v:
Earth and Planetary Science Letters
We report lattice thermal conductivities of MgO and MgSiO3 in the perovskite and post-perovskite structures at conditions of the Earth's lower mantle, obtained from equilibrium molecular dynamics simulations. Using an advanced ionic interaction poten
Autor:
Maria A. Kokh, Ari P. Seitsonen, Damien Guillaume, Denis Testemale, Gleb S. Pokrovski, Jean-Louis Hazemann, Olivier Proux, Rodolphe Vuilleumier, William Del Net, Marie-Christine Boiron, Antonino Marco Saitta, Volker Haigis, Pascal Gisquet, G. Ferlat, Anastassia Y. Borisova, Romain Jonchiere, Eric Lahera, Jean Dubessy
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, 2015, 112 (44), pp.13484-13489. ⟨10.1073/pnas.1506378112⟩
Proceedings of the National Academy of Sciences of the United States of America, 2015, 112 (44), pp.13484-13489. ⟨10.1073/pnas.1506378112⟩
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2015, 112 (44), pp.13484-13489. ⟨10.1073/pnas.1506378112⟩
Proceedings of the National Academy of Sciences of the United States of America, 2015, 112 (44), pp.13484-13489. ⟨10.1073/pnas.1506378112⟩
Significance Gold resources on Earth result from an exceptional concentration phenomenon yielding metal contents in ore a thousand to a million times higher than those in common rocks. We show that this process is controlled by sulfur radical ions (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::386da0831bb9a3f034d8c22a2e9e83ce
https://hal.univ-lorraine.fr/hal-01284137
https://hal.univ-lorraine.fr/hal-01284137
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6 (21), pp.4365-4370. ⟨10.1021/acs.jpclett.5b01926⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6 (21), pp.4365-4370. ⟨10.1021/acs.jpclett.5b01926⟩
International audience; Flexible metal–organic frameworks, also known as soft porous crystals, have been proposed for a vast number of technological applications, because they respond by large changes in structure and properties to small external s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6d432469bf0d6ea4b1a50e0dcb08821
https://hal.archives-ouvertes.fr/hal-02116205/document
https://hal.archives-ouvertes.fr/hal-02116205/document
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2014, 141 (6), pp.064703. ⟨10.1063/1.4891578⟩
Journal of Chemical Physics, American Institute of Physics, 2014, 141 (6), pp.064703. ⟨10.1063/1.4891578⟩
International audience; Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55d757df31e9ca6636c1afaba7b23d31
https://hal.archives-ouvertes.fr/hal-02310202
https://hal.archives-ouvertes.fr/hal-02310202
Autor:
Gérald Chaplais, Nicolas Geoffroy, Alain H. Fuchs, Volker Haigis, François-Xavier Coudert, Guy Weber, David Bousquet, Anthony Ballandras, Jean-Pierre Bellat, Aurélie U. Ortiz, Guillaume Ortiz, Anne Boutin, Igor Bezverkhyy, Joël Patarin
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (10), pp.5397-5405. ⟨10.1021/jp412433a⟩
Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (10), pp.5397-5405. ⟨10.1021/jp412433a⟩
Understanding the adsorption of water in metal–organic frameworks (MOF), and particularly in soft porous crystals, is a crucial prerequisite before considering MOFs for industrial applications. We report here a joint experimental and theoretical st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0eaf5ea68fdc2e5ba70b5356af3e93a
https://hal.archives-ouvertes.fr/hal-02113192
https://hal.archives-ouvertes.fr/hal-02113192
Autor:
Sandro Jahn, Volker Haigis, Piotr Kowalski, Daniela Künzel, Georg Spiekermann, Johannes Wagner
Publikováno v:
Proceedings
Publication Series of the John von Neumann Institute for Computing (NIC) ; 47
NIC Symposium 2014 (Jülich, Germany 2014)#
Publication Series of the John von Neumann Institute for Computing (NIC) ; 47
NIC Symposium 2014 (Jülich, Germany 2014)#
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::417edccb9a6f11800e85060038992469
https://gfzpublic.gfz-potsdam.de/pubman/item/item_336334
https://gfzpublic.gfz-potsdam.de/pubman/item/item_336334
Autor:
Volker Haigis
The present thesis deals with two aspects which are related to the present Earth's chemical and thermal heterogeneity: trace element partitioning and the lattice thermal conductivity of the lower mantle. We use atomistic computer simulations, first,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::ae875f234625b490c559a72d9ea09eed
https://doi.org/10.17169/refubium-4544
https://doi.org/10.17169/refubium-4544
Publikováno v:
Mineralogical Magazine-Goldschmidt Conference Abstracts
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0553a70e182f1c9eb635cc502faaf245
https://gfzpublic.gfz-potsdam.de/pubman/item/item_247663
https://gfzpublic.gfz-potsdam.de/pubman/item/item_247663