On the establishment of thermal diffusion in binary Lennard-Jones liquids

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Current thermal comfort models used in practice do not consider physiological and psychological differences of people. With this respect, human thermo-physiology models (HTPM) are useful tools to assess human thermal comfort at local and overall levels of ...

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

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We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...

A well-designed ventilated wall that incorporates air-space behind cladding can reduce energy use for conditioning buildings by adding a thermally resistive layer. The scarcity of thermal performance data and standardized test methods is a particular barri ...

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

In this work we study microwimmers, whether colloids or polymers, embedded in bulk or in confinement. We explicitly consider hydrodynamic interactions and simulate the swimmers via an implementation inspired by the squirmer model. Concerning the surroundin ...

On the establishment of thermal diffusion in binary Lennard-Jones liquids

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Validation of human thermo-physiology models for personalized predictions of thermal responses

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Ultralong 100 ns spin relaxation time in graphite at room temperature

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Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

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Microscopic picture of paraelectric perovskites from structural prototypes

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Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics