Related papers: An electro-chemo-mechanical framework for predicti…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a tool for understanding and improving wet-chemical synthesis…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…
Tuning the local film stress (and associated strain) provides a universal route towards exerting dynamic control on propagating fields in nanoscale geometries, and engineering controlled interactions between them. The majority of existing…
Moisture-capturing hydrogels have emerged as attractive sorbent materials capable of converting ambient humidity into liquid water. Recent works have demonstrated exceptional water capture capabilities of hydrogels, while simultaneously,…
Imaging techniques are essential tools for inquiring a number of properties from different materials. Liquid crystals are often investigated via optical and image processing methods. In spite of that, considerably less attention has been…
From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to…
An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…
The goal of this study is to propose an efficient numerical model for the predictions of capillary adsorption phenomena in a porous material. The Scharfetter-Gummel numerical scheme is proposed to solve an advection-diffusion equation with…
Generalized hydrodynamics (GHD) was proposed recently as a formulation of hydrodynamics for integrable systems, taking into account infinitely-many conservation laws. In this note we further develop the theory in various directions. By…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Metallic hydrogen is the most common condensed material in the universe, comprising the centre of gas giant planets. However, experimental studies are extremely challenging, and most of our understanding of this material has been led by…
It is known that statistical model selection as well as identification of dynamical equations from available data are both very challenging tasks. Physical systems behave according to their underlying dynamical equations which, in turn, can…
The electrolyte (comprising of solute ions and solvents) flow-through the porous media is frequently encountered in nature or in many engineering applications, such as the electrochemical systems, manufacturing of composites, oil…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
The building climate industry and its influence on energy consumption have consequences on the environment due to the emission of greenhouse gasses. Improving the efficiency of this sector is essential to reduce the effect on climate…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum…