Search results for "Dynamique Moléculaire"
showing 10 items of 11 documents
Role of Electrical Charges on the Adsorption of Hydrogen: Something Old, Something New.
2022
The adsorption of H2 in zeolites by molecular simulations use, in many applications, single sphere model. Although this representation provides coherent results with ex- periments above 77K, below this temperature the usual hydrogen representation fails to reproduce experimental results. The disagreement can be associated to the interplay of the atomistic heterogeneity and the electric field produced by the zeolite faujasite. These aspects are generally excluded in classical force fields. For elucidating the influ- ence of these issues, we performed DFT simulations for the faujasite Na86X at 40K with and without guest hydrogen molecules for determining the electrical field generated by the …
Controlling rotational dynamics of molecules by shaped ultra-short laser pulses
2004
This manuscript presents various studies falling under the set of themes of coherent control. We establish, as well theoretically as in experiments, the possibility of finely handling the rotational dynamics of linear molecules. In order to operate this handling, the ultra-short pulses are shaped by a pulse shaper. Its principle and its installation are described in a detailed way. The rotational dynamics of the linear nitrogen molecule (N2) is handled while exploiting the relative excitation between the even and odd rotational components of the wavepacket in weak mode of field. That, we chose a periodic phase modulation well defined of the exiting pulse. A temporal analysis comes to clarif…
Solid-state diffusion phenomena in heterogeneous gas-solid reactions : Application to oxides sulfidation
2018
Phase transition phenomena involving the mobility of the reaction interface are involved in a wide variety of chemical reactions and applications. A good example is the sulfidation reaction experienced by the metal oxide-based materials used in the framework of gas purification or catalysts preparation applications. These reactions involve solid-state diffusion phenomena of the reactive species (atomic or ionic form) through the layer of product formed during the reaction (oxide, sulfide, or metal phase). In many cases, solid-state diffusion has a direct impact on the reaction mechanisms while determining the growth direction of the formed phases, as well as the overall kinetics of the reac…
Study of nickel corrosion processes by molecular dynamics with reactive potential ReaxFF
2012
Understanding of corrosion processes is important for the study of the durability of materials in aggressive environment. The objective is to provide new lights on the corrosion processes of nickel in aqueous condition with molecular dynamics simulation using a reactive force field "ReaxFF."We are particularly interested by the reaction between water molecules and mono-crystalline surfaces of nickel. No dissociation of water was showed on the surfaces. Moreover, an adsorption of molecules in bilayer was observed, reflecting the mutual polarization between water and nickel, which confirms the charge calculation. The metal surface is positively charged and the first water layer charged negati…
Experimental investigation and multi-scale modelling of the behavior of mechanically activated metallic powders : from binary systems to High Entropy…
2021
Generally, metal alloys consist of a main element associated with other elements present in smaller quantities such as iron, nickel, aluminum or copper alloys. The precise composition of an alloy is adjusted according to the required performance: high temperature behavior, corrosion resistance, mechanical properties, durability ... In 2004, a Taiwanese scientist, JW Yeh, had the idea of making an alloy base of several elements, at least 5, whose composition in the alloy varies between 5% and 30% at. Yeh invented the high entropy alloy (HEA). Mixed on a microscopic scale, the metals form a remarkably stable solid solution. The explanation is thermodynamic. An alloy is all the more stable as …
Microstructure-process relationship and reactivity at the nanoscale : a molecular dynamics study of Ni, Ni-Al, and Ti-Al metallic systems
2023
The process-microstructure relationship is central in materials science because the microstructure will determine the properties of the materials developed by the processes. In our work, we focused on different metallurgical processes by adopting a description at the atomic scale. This approach allows us to detect the elementary mechanisms that are at the origin of the observed microstructures without having to postulate macroscopic mechanisms or estimate the associated parameters. In this respect, molecular dynamics simulations provide a tool for "in-situ" observation of metallic systems as long as an atomic interaction potential is available. The originality of our approach consists in mo…
Study of the different polymorphs of alumina and transitional phases appearing in the first oxidation stage of aluminium : simulation at the atomic s…
2014
The goal of this work is to develop a new SMTB-Q potential in order to study the early stages of the oxidation of aluminium by molecular dynamics (MD).Our potential is able to model different alumina polymorphs as well as transitions from the amorphous state to a crystalline phase. Our approach couples a covalent term with the charge. It uses Rapp_ and Goddard scheme for the electrostatic part and the model of alternating network developed by C. Noguera for the covalent part.The SMTB-Q potential was validated with a Monte Carlo approach. This study shows that the potential SMTB-Q gives satisfactory results for the Al-O bonding in different atomic configurations. The bonding results from the…
Effects of mutations of wild-type alpha-synuclein on its structure and dimerization and consequences for the Parkinson's disease : answers from coars…
2022
Alpha-synuclein is a protein of 140 amino acids, intrinsically disordered and found abundantly in the brain and whose toxic aggregation there is the hallmark of the Parkinson's disease.The aim of the thesis is to understand the effects of certain mutations on the dimerization of alpha-synuclein and to contribute to understand its involvement in Parkinson's disease by using coarse-grained molecular dynamics. Coarse-grained molecular dynamics trajectories were computed using the UNited-RESidue (UNRES) program and provided unprecedented sampling (over an effective time of the order of milliseconds) of the alpha-synuclein structures in monomeric and dimeric forms. These data were generated both…
Modélisation de phénomènes locaux : vers leur prise en compte dans la simulation de la cinétique d'oxydation d'un métal.
2006
The oxidation of metals is a complex process involving several mechanisms that take place at different length scale (macroscopic and microscopic). In this work, we try to integrate local phenomena (microscopic scale) in macroscopic models, especially to the modelling of the metal oxidation kinetics. The study is divided in two parts ; the first one based on non-equilibrium thermodynamics allows us to obtain the evolution laws of the system metal/oxyde, those were used to modelling oxidation kinetics. The second one is microscopic ; it consists in a study of the thermo-mechanical behaviour of various aluminium surfaces by molecular dynamic and the calculation of their surface energy density.…
Dynamics and toxicity of proteins with a high homology of sequences: approach by molecular dynamics and ab-initio calculations
2008
The elucidation of the structure and the biological function of proteins is a major stake for its implications in the biomedical research as well as in biotechnologies. In addition, there is a glass or dynamical transition for the proteins which occurs at around 200K: it has been observed by Neutron Scattering, X-ray diffraction and Mossbauer spectroscopy for different proteins. Above the transition temperature, the biological function is activated as the protein may diffuse between conformational sub-states. The microscopic origin of this transition is still debated in spite of significant advances in recent years showing the significant role of hydration. By using all-atoms classical mole…