CO2 capture in amine solutions: modelling and simulations with non-empirical methods

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Organic solvents are ubiquitous in industrial and domestic applications from the production of pharmaceuticals to household consumer products. The negative impact of most traditional solvents, especially aprotic types, on the environment, health, and safet ...

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As air temperature and vapor pressure deficit (VPD) increase continuously, forests are losing more water through evapotranspiration, with large consequences for local and global hydrological cycles. In regions with high vegetation cover, soil warming can b ...

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The transition towards clean renewable energy sources, where wind and solar are prone to variation, requires adequate energy storage. Power-to-methane (PtM) systems can be part of the solution. Specifically, solid-oxide-electrolyser (SOE) based PtM systems ...

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Water impacts form the critical load case for high-performance carbon fibre reinforced polymer (CFRP) racing craft. Such events produce a peaked, non-uniform pressure distribution that travels along a hull panel as it is immersed. Current design standards ...

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Adaptive Finite Elements with Large Aspect Ratio. Application to Aluminium Electrolysis

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The goal of this work is to use anisotropic adaptive finite elements for the numerical simulation of aluminium electrolysis. The anisotropic adaptive criteria are based on a posteriori error estimates derived for simplified problems. First, we consider an ...

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Solvation Free Energies from Machine Learning Molecular Dynamics

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The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

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Isolated attosecond pulses from an X-ray free-electron laser are in high demand for attosecond science, which enables the probing of electron dynamics by X-ray nonlinear spectroscopy and single-particle imaging. The aim of this thesis is to simulate attos ...

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Towards practical reinforcement learning for tokamak magnetic control

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Reinforcement learning (RL) has shown promising results for real-time control systems, including the domain of plasma magnetic control. However, there are still significant drawbacks compared to traditional feedback control approaches for magnetic confinem ...

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High-Resolution Modeling Without Computation Slowdown for PETALE in CROCUS

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In a collaboration between Ecole Polytechnique Fédérale de Lausanne (EPFL) and CEA, in the fall of 2020, the experimental Programme d’Étude en Transmission de l’Acier Lourd et ses Eléments (PETALE) was successfully carried out in the CROCUS reactor of EPFL ...

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Functionalized Å-scale Pores in Graphene for Carbon Capture

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Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

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