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Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...
A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality ...
Monte Carlo simulations are used to systematically investigate the effects of structural topology on the thermodynamics of n-alkanes adsorbed at Bronsted protons in zeolites having one-dimensional channel systems. In zeolites without cages, the enthalpy an ...
Single amino acids are present in blood plasma and are the building blocks of larger organic residues. Their interaction with surfaces is therefore crucial for biomedical applications in contact with blood. In this work, we use well-tempered metadynamics t ...
Single amino acids are present in blood plasma and are the building blocks of larger organic residues. Their interaction with surfaces is therefore crucial for biomedical applications in contact with blood. In this work, we use well-tempered metadynamics t ...
Tempered glass panes are subjected to high eigenstresses that induce a state of compression along the surfaces and a state of tension in the inner part. Whenever a crack reaches the tensile region, it rapidly propagates and branches in all directions drive ...
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can ...
Three-dimensional thermo-mechanical stress analysis of composite joints with bi-adhesive bonding is presented using the full layerwise theory. Based on three-dimensional elasticity theory, sets of fully coupled governing differential equations are derived ...
Efficient oxygen evolution reaction (OER) catalysts made of earth abundant elements are essential for the cost-effective generation of solar fuels. Surface modification is a novel strategy to enhance the activity of OER catalysts, however, it is commonly d ...