110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling

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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 ...

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 ...

We study the solution of the two-temperature Fokker-Planck equation and rigorously analyse its convergence towards an explicit non-equilibrium stationary measure for long time and two widely separated time scales. The exponential rates of convergence are e ...

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

The mechanisms of external sulfate attack on cement mortars containing nano silica have been studied under full immersion conditions after 3 years. The sulfate degradation processes were compared between sodium sulfate and magnesium sulfate solutions with ...

Surface-based inflatables are composed of two thin layers of nearly inextensible sheet material joined together along carefully selected fusing curves. During inflation, pressure forces separate the two sheets to maximize the enclosed volume. The fusing c ...

This paper establishes a mean-field equation set and an energy theorem to provide a theoretical basis in view of the development of self-consistent, physics-based turbulent transport models for mean-field transport codes. A rigorous averaging procedure ide ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

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 address the degeneracy of the ground state multiplet on the 5d(1) Re6+ ion in double perovskite Ba2MgReO6 using a combination of specific heat measurements and density functional calculations. For Ba2MgReO6, two different ground state multiplets have pr ...

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 ...

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

A unified numerical framework is presented for the modelling of multiphasic viscoelastic and elastic flows. The rheologies considered range from incompressible Newtonian or Oldroyd-B viscoelastic fluids to Neo-Hookean elastic solids. The model is formulate ...

Nature provides a wide range of self-assembled structures from the nanoscale to the macroscale. Under the right thermodynamic conditions and with the appropriate material supply, structures like stalactites, icicles, and corals can grow. However, the natur ...

We report on the design and characterization of two inductive proximity sensors based on LC oscillators operating at 500 MHz. The distance from the target is obtained by measuring the oscillation frequency variation. Both sensors contain an off-chip LC res ...

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

Out-of-equilibrium systems continuously generate entropy, with its rate of production being a fingerprint of nonequilibrium conditions. In small-scale dissipative systems subject to thermal noise, fluctuations of entropy production are significant. Hithert ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

The efficient utilization of resources in accelerated materials science necessitates flexible, reconfigurable software-defined research workflows. We demonstrate a brokering approach to modular and asynchronous research orchestration to integrate multiple ...

110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling

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Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

Solvation Free Energies from Machine Learning Molecular Dynamics

On the Convergence to the Non-equilibrium Steady State of a Langevin Dynamics with Widely Separated Time Scales and Different Temperatures

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Contradict mechanism of long-term magnesium and sodium sulfate attacks of nano silica-modified cement mortars - Experimental and thermodynamic modeling

Computational Homogenization for Inverse Design of Surface-based Inflatables

Mean-field transport equations and energy theorem for plasma edge turbulent transport

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect

First-Principles Thermodynamics of CsSnI3

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Numerical simulation of immiscible incompressible viscous, viscoelastic and elastic multiphase flows

Nature-Inspired Stalactite Nanopores for Biosensing and Energy Harvesting

500 MHz high resolution proximity sensors with fully integrated digital counter

Many-body physics with strongly interacting fermions coupled to light

Fluctuations of entropy production of a run-and-tumble particle

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

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

Brokering between tenants for an international materials acceleration platform