Thèses sur le sujet « Logiciel de chimie HSC »
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Fosu, Allen Yushark. « Development of a Chloride Route for Lithium Extraction from Spodumene ». Electronic Thesis or Diss., Université de Lorraine, 2023. http://www.theses.fr/2023LORR0094.
Texte intégralLithium is a major component of Li-ion batteries, used in the manufacture of many portable electronic devices. The energy transition is driving the shift from thermal to electric and hybrid vehicles, which relies mainly on the use of Li-ion batteries for reversible energy storage. The development of electric vehicles based on lithium-ion technology is responsible for a record demand for lithium salt (mainly lithium carbonate and hydroxide). Spodumene is the main source of lithium from ores. Its processing requires a phase transformation from α-form to β-form, followed by roasting leading to the formation of a lithium salt after a leaching, purification, and recovery steps. In this thesis, spodumene concentrate from the Pilbara region of Western Australia was characterized for thermal and hydrometallurgical processing. Heat treatment is responsible for the formation of cracks in the grains which become more noticeable with increasing temperature. Disintegration of the material, melting and agglomeration with minerals contained in the gangue have also been observed by increasing the temperature up to 1050 °C. Apparent activation energies of 655±20 kJ mol-1 was calculated for the transformation of α-spodumene which confirms a strong temperature dependence for polymorphic transformations of spodumene. Subsequently, we investigated an alternative route to conventional methods (sulphuric acid process) to treat the spodumene concentrate with the aim of reducing the high energy consumption of the phase transformation and sulphate roasting steps. This was achieved by direct chlorination of α-spodumene with calcium chloride, followed by water leaching of the residue to recover lithium chloride. Analysis of the residue obtained after leaching indicated that the α-form was the only polymorph present, suggesting that extraction occurs directly from the α-phase. Under optimal conditions, heat treatment at 1000 °C for 60 minutes of the spodumene concentrate in the presence of calcium chloride at a calcium chloride/spodumene molar ratio of 2.0 is required to extract nearly 90% of lithium and recover 85% in the leach liquor. An apparent activation energy of about 122±6 kJ mol-1 was calculated for temperatures ranging from 800 to 950 ℃. The liquor obtained after leaching was purified by ion exchange and solvent extraction to recover lithium chloride of sufficient purity for consideration as a precursor in the production of lithium-ion battery materials
Fischer, Dominique. « Enseignement assiste par ordinateur : conception d'un logiciel d'assistance aux travaux diriges de chimie en deug ». Université Louis Pasteur (Strasbourg) (1971-2008), 1993. http://www.theses.fr/1993STR13147.
Texte intégralBournez, Colin. « Conception d'un logiciel pour la recherche de nouvelles molécules bioactives ». Thesis, Orléans, 2019. http://www.theses.fr/2019ORLE3043.
Texte intégralKinases belong to a family of proteins greatly involved in several aspects of cell control including division or signaling. They are often associated with serious pathologies such as cancer. Therefore, they represent important therapeutic targets in medicinal chemistry. Currently, it has become difficult to design new innovative kinase inhibitors, particularly since the active site of these proteins share a great similarity causing selectivity issues. One of the main used experimental method is fragment-based drug design. Thus, we developed our own software, Frags2Drugs, which uses this approach to build bioactive molecules. Frags2Drugs relies on publicly available experimental data, especially co-crystallized ligands bound to protein kinase structure. We first developed a new fragmentation method to acquire our library composed of thousands of three-dimensional fragments. Our library is then stored as a graph object where each fragment corresponds to a node and each relation, representing a possible chemical bond between fragments, to a link between the two concerned nodes. We have afterwards developed an algorithm to calculate all possible combinations between each available fragment, directly in the binding site of the target. Our program Frags2Drugs can quickly create thousands of molecules from an initial user-defined fragment (the seed). In addition, many methods for filtering the results, in order to retain only the most promising compounds, were also implemented. The software were validated on three protein kinases involved in different cancers. The proposed molecules were then synthesized and show excellent in vitro activity
Macherel, Luc. « Modélisation de la chromatographie liquide non-linéaire : application à l'optimisation de la séparation préparative d'un mélange binaire ». Lyon 1, 1991. http://www.theses.fr/1991LYO10219.
Texte intégralBarberis, Frédéric. « Recherche de stratégies de synthèse par ordinateur : le logiciel HOLOWin, étude de la connexion aux bases de réactions REACCS et ISI ». Aix-Marseille 3, 1997. http://www.theses.fr/1997AIX30063.
Texte intégralJauffret, Philippe. « Le transfert d'expertise : Application à la réalisation d'un système d'aide à la synthèse en chimie organique ». Nancy 1, 1987. http://www.theses.fr/1987NAN10191.
Texte intégralDevatine, Audrey. « Maîtrise de l'acidité des vins : désacification par précipitation de malates de calcium et simulation des équilibres physico-chimiques à l'aide du logiciel Mextar ». Toulouse, INPT, 2002. http://www.theses.fr/2002INPT036G.
Texte intégralKhalil, Georges. « Synthèse et modélisation thermodynamique de nouvelles architectures supramoléculaires colorées basées sur des motifs TiO4N2 ». Thesis, Strasbourg, 2015. http://www.theses.fr/2015STRAF065/document.
Texte intégralThe subject of this thesis belongs to the field of metallosupramolecular chemistry. We have developed a self-assembled chemistry in order to create multicomponent architectures formed around TiO4N2 units. From a synthetic point of view, the major goal of this work was to analyse the consequences of structural variations performed on one component on the resulting self- assembled architectures. These variations involved the 2,2'-bipyrimidine ligand as this ligand was employed to create a circular helicate [Ti3(L)3(bpym)3], which was used as a reference compound throughout this thesis. The first factor considered concerns the introduction of groups of different sizes on the backbone of the 2,2'-bipyrimidine. Then, the consequence of a ring size reduction of the nitrogenous bidentate ligand was evaluated. Finally, the denticity of the nitrogenous ligand was changed. The second aim of this thesis was to model the enthalpy and entropy factors governing these self-assembled reactions driven by titanium (IV) centers. We were able to propose a general thermodynamic modeling methodology by using the PACHA software, through the sole knowledge of crystalline structures of the starting and final products
Nourtier-Mazauric, Elise. « Modélisation géochimique et numérique des interactions entre des solutions solides et une solution aqueuse. Extension du logiciel de réaction-transport Archimède et application à la diagenèse des réservoirs ». Saint-Etienne, EMSE, 2003. http://tel.archives-ouvertes.fr/tel-00088991.
Texte intégralThis thesis presents a thermodynamic and kinetic model of interactions between a fluid and ideal solid solutions represented by several end-members. The reaction between a solid solution and the aqueous solution results from the competition between the stoechiometric dissolution of the initial solid solution and the initial solid solution and the coprecipitation of the least soluble solid solution in the fluid at considered time. This model was implemented in archimede, a computer code of reactive transport in porous media, then applied to various examples. In the case of binary solid solutions, a graphical method allowed to determine the compositions of the precipitating solid solutions, by means of the end-member chemical potentials. The obtained program could be used to notably model the diagenesis of clayey or carbonated oil reservoirs, or the ground pollutant dispersion
Melkior, Thierry. « Etude méthodologique de la diffusion de cations interagissant dans des argiles : application : mise en œuvre expérimentale et modélisation du couplage chimie-diffusion d'alcalins dans une bentonite synthétique ». Châtenay-Malabry, Ecole centrale de Paris, 1999. http://www.theses.fr/1999ECAP0652.
Texte intégralSun, Yudong. « Résolution de problèmes dans l'espace d'états avec abstraction de concepts : Le système oasis ». Nancy 1, 1989. http://www.theses.fr/1989NAN10089.
Texte intégralBerlu, Lilian. « Réalisation d'un logiciel de calcul des intégrales moléculaires impliquées dans le tenseur d'écran magnétique nucléaire sur orbitales atomiques de Slater ». Phd thesis, Université Blaise Pascal - Clermont-Ferrand II, 2003. http://tel.archives-ouvertes.fr/tel-00660778.
Texte intégralLecante, Pierre. « Modélisation de l'ordre local dans des solides amorphes : approche multi-méthodes par diffusion et spectroscopie d'absorption des rayons X, conception d'un logiciel de modélisation moléculaire, application en chimie inorganique et de coordination ». Toulouse 3, 1990. http://www.theses.fr/1990TOU30179.
Texte intégralYang, Xiaotian. « New transition state optimization and reaction path finding algorithm with reduced internal coordinates ». Thesis, Sorbonne université, 2021. http://www.theses.fr/2021SORUS481.
Texte intégralThe characteristics of a chemical reaction are largely determined by the molecular structures associated with the reactant, the product, the transition state, and the path connecting them. Therefore, locating the stationary points on the molecular potential surface is the first step towards successful numerical modeling. Mathematically, reactants, products, and reactive intermediates are local minima on the potential energy surface. Two local minima are connected by a stationary point which is a maximum along the reaction path but a minimum in all other directions. This saddle point is called the transition state (TS) between the two local minima. Once all the important stationary points on the potential surface have been located, one can model the whole reaction process, including the mechanism(s) of the reaction and its kinetic and thermodynamic properties (reaction rate, equilibrium constant, exothermicity, etc.. For multistep reactions, the existence of intermediate(s) complicates the reaction mechanism. In addition, there may be multiple possible reaction paths, wherein different intermediate structures connect the same reactants and products. In these complicated scenarios, having a full minimum-energy path showing how reactants and products are connected by various sequences of structures is especially useful, as it provides researchers with atomistic detail about the reaction mechanism. This can be useful, for example, for designing better catalysts. [...]
Hoffer, Laurent. « Développement et validation du logiciel S4MPLE : application au docking moléculaire et à l'optimisation de fragments assistée par ordinateur dans le cadre du fragment-based drug design ». Phd thesis, Université de Strasbourg, 2013. http://tel.archives-ouvertes.fr/tel-00874644.
Texte intégralWahl, François. « Un environnement d'aide aux ingénieurs basé sur une architecture en tâches et sur un module de visualisation de courbes. Application à la conception de procédés de raffinage ». Phd thesis, Ecole Nationale des Ponts et Chaussées, 1994. http://tel.archives-ouvertes.fr/tel-00529958.
Texte intégralKaramitros, Mathieu. « Extension de l'outil Monte Carlo généraliste Geant4 pour la simulation de la radiolyse de l'eau dans le cadre du projet Geant4-DNA ». Thesis, Bordeaux 1, 2012. http://www.theses.fr/2012BOR14629/document.
Texte intégralThe purpose of this work, performed under the Geant4-DNA project, is to design a prototype for simulating early chemical effects of ionizing radiation. The studied simulation model is based on the particle-continuum representation where all the molecules are explicitly simulated, and where the solvent is treated as a continuum. The method proposed by this thesis aims at improving the performance of this type of simulation. It is based on (1) a dynamical time steps method with a Brownian bridge process, to account for chemical reactions, which avoids the costly fixed time-step simulations, and (2) on the k-d tree data structure for quickly locating, for a given molecule, its closest reactants. The accuracy of the algorithm is demonstrated by comparing radiochemical yields over time and depending on the linear energy transfer with results obtained from other Monte Carlo codes and experimental data. Using this prototype, an attempt to predict the number and type of radical attacks on DNA has been performed using a simplified description of the cell nucleus