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Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...
The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...
Artificial molecular machines (AMMs) built from mechanically interlocked molecules (MIMs) can use energy ratchets to control the unidirectional motion of their component parts. These energy ratchets are operated by the alteration of kinetic barriers and th ...
We present a non-comprehensive review of some representative experimental studies in crystalline condensed matter systems where the effects of intense ultrashort light pulses are probed using x-ray diffraction and photoelectron spectroscopy. On an ultrafas ...
In the ISOL (Isotope Separator OnLine) method a target at high temperatures (up to 2300 degrees C), is bombarded with high energy protons in order to produce isotopes through nuclear reactions which are simultaneously extracted from the target, ionized and ...
The amount of reacted metakaolin is determined using two methods: mass balance and thermodynamic modeling. It is found that mass balance is the most promising method. Thermodynamic modeling gives slightly underestimated results at late ages. ...
The GP(I) zone formation during quench is simulated in an industrial Aluminumalloy AA7449 75mmthick plate by using a multi-class precipitation model. For this purpose, results of in situ SAXS experiments are reported. A methodology is presented that takes ...
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the ...
In the context of modelling biomass conversion processes, the accurate representation of biomass, which is a complex and highly variable material, is of crucial importance. This study provides a rather simple and flexible way to represent biomass, especial ...