Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
The ability of the phase-field-crystal (PFC) model to quantitatively predict atomistic defect structures in crystalline solids is addressed. First, general aspects of the PFC model are discussed within the context of obtaining quantitative results in solid ...
In this work, a level-set based finite element method was used to numerically evaluate the mechanical behavior in a small deformation range of semi-solid materials with different microstructure configurations. For this purpose, a finite element model of th ...
Effects of Mn redox cycling on the stability of bioreduced U(IV) are evaluated here. U(VI) can be biologically reduced to less soluble U(IV) species and the stimulation of biological activity to that end is a salient remediation strategy; however, the stab ...
Thermodynamic modeling is a versatile tool for predicting the chemical composition cement during the hydration of cement. The quality of the thermodynamic modeling depends directly on the quality and completeness of thermodynamic database used. One of the ...
Identification of kinetic models and estimation of reaction and mass-transfer parameters is an important task for monitoring, control and optimization of industrial processes. A methodology called Extent-based Model Identification has been developed to sep ...
Kinetic models have been demonstrated to be useful in on-line batch monitoring systems. The ability to monitor a reaction in real time is invaluable to the production process of industrial and pharmaceutical products. However, it is not a commonly used tec ...
Several nitrosyl complexes of Fe and Co have been prepared using the sterically hindered Ar-nacnac ligand (Ar-nacnac = anion of [(2,6- diisopropylphenyl)NC(Me)]2CH). The dinitrosyliron complexes [Fe(NO)2(Ar-nacnac)] (1) and (Bu4N)[Fe(NO) 2(Ar-nacnac)] (2) ...
Slurries are widely used in important chemical and pharmaceutical manufacturing processes. In this presentation we report chemical monitoring and modeling of batch slurry reactions using optical and calorimetric measurement where key analytes are present i ...
We study the phase diagram of an effective ion model of fully ionized hydrogen at ultra-high pressure. We assume that the protons interact with a screened Coulomb potential derived from a static linear response theory. This model accurately reproduces the ...
Gas-solid catalytic reaction systems depend on a combination of several dynamic eects, such as mass transfer, chemisorption and surface reactions taking place simultaneously. In this master thesis, the extension of the method of extent-based model identica ...