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

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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 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 ...

The concept of soliton gas was introduced in 1971 by Zakharov as an infinite collection of weakly interacting solitons in the framework of Korteweg-de Vries (KdV) equation. In this theoretical construction of a diluted (rarefied) soliton gas, solitons with ...

Zoning reform is a crucial tool for cities to adapt to contemporary challenges. However, its implementation remains challenging. Property owners, with a vested interest in the value of their neighborhoods, are sensitive to local developments and the potent ...

We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

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 ...

Computer simulations are often used as support material for science education, as they can engage students through inquiry-based learning, promote their active interaction in the experimentation phase, and help them visualize abstract concepts. For instanc ...

The SMall Aspect Ratio Tokamak (SMART) under commissioning at the University of Seville, Spain, aims to explore confinement properties and possible advantages in confinement for compact/spherical tokamaks operating at negative vs. positive triangularity. T ...

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 ...

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 ...

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 ...

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 ...

A new electrically driven gas booster is described as an alternative to the classical air-driven gas boosters known for their poor energetic efficiency. These boosters are used in small scale Hydrogen storage facilities and in refueling stations for Hydrog ...

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 ...

Thermoset rubbers give rise to elastomers with tunable stiffness and high resilience but are not recyclable. Thermoplastic elastomers can address this problem but their broad applicability is impeded by either limited operating temperatures or inferior ela ...

We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...

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 ...

This paper studies the effect of temperature on the phase assemblages of belite-ye'elimite cement. A comparison is made between thermodynamic modelling and experimental data at 28 and 180 days of hydration at 5, 20, 40, and 60 degrees C. The fast reaction ...

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 ...

Biomass resources can play an important role in the energy transition, being a dynamic feedstock that can be transformed either into solid, liquid or gaseous fuels. The biomass gasification is a versatile way to convert wastes into energy. In this work, th ...

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

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

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

Soliton gas: Theory, numerics, and experiments

Spatial Modeling for Building Design Evaluation: from Visual Landscape Quality Assessment to Devaluation Risk Estimation

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

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

Teacher-Mediated and Student-Led Interaction with a Physics Simulation: Effects on the Learning Experience

NBI optimization on SMART and implications for scenario development

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

Nature-Inspired Stalactite Nanopores for Biosensing and Energy Harvesting

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

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

Increasing the Energy Efficiency of Gas Boosters for Hydrogen Storage and for Refueling Stations

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

Reinforced Supramolecular Networks of End Functionalized Polymers for Tailored Thermomechanical Property Profiles

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

Many-body physics with strongly interacting fermions coupled to light

Influence of temperature on phase assemblages of belite-ye'elimite cement

First-Principles Thermodynamics of CsSnI3

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