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Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and atmospheric phenomena. Accurate evaluation of isotope ratios in atomistic sim ...
This paper investigates the energy efficiency improvement of an industrial site through thermodynamic analysis of distillation columns together with the total site integration (TSI). Unlike the existing methods which consider the distillation unit exclusiv ...
The increasing availability of large metabolomics datasets enhances the need for computational methodologies that can organize the data in a way that can lead to the inference of meaningful relationships. Metabolic models comprising the entirety of reactio ...
This article is an adapted version of the introductory chapter of a book whose publication is imminent. It bears the title "Biothermodynamics - The role of thermodynamics in biochemical engineering." The aim of the paper is to give a very short overview of ...
A constitutive model that couples elastic-plastic and damage theories is developed to predict the mechanical behavior of a shale from the Mont Terri rock laboratory (Opalinus Clay). The framework of continuum damage mechanics allows to predict the degradat ...
Phase equilibria in the Au-Cu-Ge ternary system, including the solid state phase relations at 450 degrees C as well as four vertical sections, were studied by means of scanning electron microscopy (SEM), electron probe microanalysis (EPMA), X-ray diffracti ...
The activation of highly catalytic gamma-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivi ...
The Feynman path integral approach for computing equilibrium isotope effects and isotope fractionation corrects the approximations made in standard methods, although at significantly increased computational cost. We describe an accelerated path integral ap ...
When adsorbing guest molecules, the porous metal-organic framework MIL-53(Cr) may vary its cell parameters drastically while retaining its crystallinity. A first approach to the thermodynamic analysis of this "framework breathing" consists of comparing the ...
The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo simulations on a fully dimensional and validated potential energy surface for temperatures between ...