Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

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CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

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Comparison of regression techniques for generating surrogate models to predict the thermodynamic behavior of biomass gasification systems

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Individual and combined benefits of different nonequilibrium proofreading mechanisms

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Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

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Selection and Optimal Use of Nanoporous Materials for Adsorption Energy Technologies

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Due to the large waste of heat in the power and industrial sectors, our use of energy is inefficient. Moreover, it relies on rapidly depleting and greenhouse-gas-emitting sources such as fossil fuels. While the scarcity of energy resources is a relevant so ...

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Charge multipole correlations and order in Cs2TaCl6

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We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5d1 transition-metal double perovskite Cs2TaCl6 using a combination of computational and experimental techniques. Our heat ca ...

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Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

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Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

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Machine learning is often cited as a new paradigm in control theory, but is also often viewed as empirical and less intuitive for students than classical model-based methods. This is particularly the case for reinforcement learning, an approach that does n ...

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As humans spend most of their time indoors, indoor air quality (IAQ) significantly impacts their health. In parallel, building ventilation consumes significant energy, contributing to climate change. However, the relationships between the building ventilat ...

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