%0 Journal Article %T Structural study of Na2O–B2O3–SiO2 glasses from molecular simulations using a polarizable force field %+ PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX (PHENIX) %+ Laboratoire des Matériaux et Procédés Actifs (LMPA) %+ Laboratoire Structure et Dynamique par Résonance Magnétique (LCF) (LSDRM) %+ Propriétés des amorphes, liquides et minéraux [IMPMC] (IMPMC_PALM) %A Pacaud, Fabien %A Delaye, Jean-Marc %A Charpentier, Thibault %A Cormier, Laurent %A Salanne, Mathieu %Z CINES, French National HPCOCCIGEN projects x2015097321 and x2016087684 %< avec comité de lecture %@ 0021-9606 %J Journal of Chemical Physics %I American Institute of Physics %V 147 %P 161711 %8 2017-07-19 %D 2017 %R 10.1063/1.4992799 %Z Chemical Sciences/Material chemistryJournal articles %X Sodium borosilicate glasses Na 2 O–B 2 O 3 –SiO 2 (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO 4 and BO 4 (B IV) and triangular BO 3 (B III). One of the salient features of these compounds is the change of the B III /B IV ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations. In this work, we develop a polarizable force field that is able to reproduce the boron coordination and more generally the structure of several NBS systems in the glass and in the melt. The parameters of the potential are fitted from density functional theory calculations only, in contrast with the existing empirical potentials for NBS systems. This ensures a strong improvement on the transferability of the parameters from one composition to another. Using this new force field, the structure of NBS systems is validated against neutron diffraction and nuclear magnetic resonance experiments. A special focus is given to the distribution of B III /B IV with respect to the composition and the temperature. %G English %2 https://cea.hal.science/cea-01570528/document %2 https://cea.hal.science/cea-01570528/file/JChemPHys_1.4992799_V0.pdf %L cea-01570528 %U https://cea.hal.science/cea-01570528 %~ IRD %~ CEA %~ MNHN %~ UPMC %~ ESPCI %~ CNRS %~ IMPMC %~ ALLINSP %~ PARISTECH %~ PUBNIMBE %~ DEN %~ INC-CNRS %~ PHENIX %~ IRAMIS-NIMBE %~ CEA-UPSAY %~ PSL %~ UNIV-PARIS-SACLAY %~ CEA-UPSAY-SACLAY %~ UPMC_POLE_2 %~ SORBONNE-UNIVERSITE %~ DEN-MARCO %~ SU-INF-2018 %~ SU-SCIENCES %~ TEST-HALCNRS %~ ESPCI-PSL %~ SU-TI %~ GS-ENGINEERING %~ IRAMIS %~ GS-CHIMIE %~ GS-PHYSIQUE %~ INSTITUT-SCIENCES-LUMIERE %~ DE2D %~ ALLIANCE-SU %~ IMPMC_PALM %~ TEST2-HALCNRS %~ CHIMIE-SU