78documents trouvés
A kinetic Monte Carlo study of the initial stage of silicon oxidation: from basic mechanisms to partial ordering of the oxide layer
A.HEMERYCK, A.ESTEVE, N.RICHARD, M.DJAFARI ROUHANI, G.LANDA
CEA-DAM, N2IS
Revue Scientifique : Surface Science, Vol.603, N°13, pp.2132-2137, Juillet 2009 , N° 09009
Diffusable
Plus d'informations
Abstract
A kinetic Monte Carlo study of the early stage of silicon oxidation is presented. The model assembles the most recently published dedicated surface mechanisms: oxygen incorporations, migrations, charge transfer effects. Simulations of the thermal oxidation at typical manufacturing temperature and pressure conditions are discussed. As revealed recently through Density Functional Theory investigations, we observe hexagonal patterns that can be here extended over the surface giving rise to a new model system of the Si/SiO2 interface as well as new associated specific defects. We show that our simulator is able to reproduce correctly the oxidation states of the silicon atoms which are specific of the Si/SiO2 interface.
Mots-Clés / Keywords
Growth; Silicon oxides; Crystalline-amorphous interfaces; Monte Carlo simulations;
Al/Ni intermetallic energetic system : ab initio computational approach
M.PETRANTONI, A.HEMERYCK, J.M.DUCERE, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, D.ESTEVE, G.LANDA
N2IS
Manifestation sans acte : E-MRS 2009 , Strasbourg (France), 8-12 Juin 2009 , N° 09661
Diffusable
120156Multiscale modelling of gas sensors response to mixture of CO, CO2 and H2O exposure
A.HEMERYCK, J.M.DUCERE, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
N2IS, M2D, LCC
Manifestation avec acte : E-MRS Spring Meeting 2009, Strasbourg (France), 8-12 Juin 2009, 1p. (Résumé) , N° 09527
Diffusable
118879CO and CO2 detection by SnO2: a DFT study
J.M.DUCERE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
M2D, LCC, N2IS
Manifestation avec acte : E-MRS Spring Meeting 2009, Strasbourg (France), 8-12 Juin 2009, 1p. (Résumé) , N° 09529
Diffusable
118896A mesoscopic model of the intermixing during nanoenergetic materials processing
A.HEMERYCK, M.PETRANTONI, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, G.LANDA, D.ESTEVE
N2IS
Manifestation avec acte : E-MRS Spring Meeting 2009, Strasbourg (France), 8-12 Juin 2009, 17p. , N° 09481
Diffusable
Plus d'informations
Mots-Clés / Keywords
Multilayers; Thin films; Interfaces; Nanostructures; Intermetallic compounds; Diffusion ;
Logiciel Hikad pour modéliser l'organisation des atomes durant la croissance de HfO2 sur silicium
A.ESTEVE, M.DJAFARI ROUHANI, A.DKHISSI, C.MASTAIL, G.LANDA, A.HEMERYCK, N.RICHARD
N2IS, CEA-DAM
Revue Scientifique : Techniques de l'Ingénieur, Vol.RE 123, pp.Re 123-1-RE 123-12, Avril 2009 , N° 08630
Diffusable
123999Modélisation multi-échelle de capteurs chimiques à base de SnO2
J.M.DUCERE, A.HEMERYCK, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, C.TROPIS, P.MENINI, A.MAISONNAT, P.FAU, B.CHAUDRET
N2IS, M2D, LCC
Manifestation sans acte : GDR-DFT++, Dourdan (France), 2-6 Février 2009, 1p. (Résumé) , N° 09528
Diffusable
118894L'oxydation thermique du silicium par une approche multi-échelle
A.HEMERYCK, N.RICHARD, A.ESTEVE, M.DJAFARI ROUHANI, G.LANDA, Y.J.CHABAL, A.J.MAYNE, G.DUJARDIN, G.COMTET
N2IS, CEA-DAM, University of Texas, LPM Orsay
Manifestation sans acte : GDR-DFT++, Dourdan (France), 2-6 Février 2009, 1p. (Résumé) , N° 09530
Diffusable
118898Matériaux énergétiques nanostructurés: étude multi-échelles de la croissance d'un système intermétallique Al/Ni
M.PETRANTONI, A.HEMERYCK, J.M.DUCERE, A.ESTEVE, C.ROSSI, M.DJAFARI ROUHANI, D.ESTEVE, G.LANDA
N2IS
Manifestation sans acte : GDR-DFT++, Dourdan (France), 2-6 Février 2009, 1p. (Résumé) , N° 09531
Diffusable
118900The static modes: an alternative approach for the treatment of macro and bio-molecular induced-fit flexibility
M.BRUT, A.ESTEVE, G.LANDA, G.RENVEZ, M.DJAFARI ROUHANI
N2IS
Revue Scientifique : The European Physical Journal E: Soft Matter and Biological Physics, Vol.28, N°1, pp.17-25, Janvier 2009 , N° 08020
Diffusable
Plus d'informations
Abstract
We present a new competitive method for the atomic scale treatment of macromolecular flexibility called Static Mode method. This method is based on the "induced-fit" concept, i.e. it maps the intrinsic deformations of a macromolecule subject to diverse external excitations. The algorithm makes it possible to obtain a set of deformations, each one corresponding to a specific interaction on a specific molecular site, in terms of force constants contained in the energy model. In this frame, the docking problem can be expressed in terms of interaction sites between the two molecules, the molecular deformations being extracted from the pre-calculated Static Modes of each molecule. Some preliminary basic examples aimed at illustrating potential applications where macro- or bio-molecular flexibility is of key importance are given: flexibility inducing conformational changes in the case of furanose ring and flexibility for the characterization, including allostery, of poly(N-isopropylacrylamide)(P-NIPAM) active sites. We also discuss how this procedure allows "induced-fit" flexible molecular docking, beyond state-of-the-art semi-rigid methods.
Mots-Clés / Keywords
Induced-fit; Macromolecular flexibility; Atomic scale modeling;