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Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
Ion-assisted surface processes are the basis of modern plasma processing. Ion energy distribution (IED) control is critical for precise material modification, especially in atomic-level technologies such as atomic layer etching. Since this…
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…
Confinement can substantially alter the physicochemical properties of materials by breaking translational isotropy and rendering all physical properties position-dependent. Molecular dynamics (MD) simulations have proven instrumental in…
Dynamic conductivity of the one-dimensional ion conductor is investigated at different values of the interaction constant between particles and the modulating field. The consideration is based on the hard-core boson lattice model.…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar…
We derive a steady-state, electromagnetic solution for collisional plasma and apply it to computing the total conductance for a vertically stratified ionosphere interrogated by a 3D signal with finite transverse wavelength, which we compare…
Diffusion coefficients are key thermophysical properties for modeling mass transport in liquids, but experimental data are scarce, making reliable prediction methods indispensable. In the present work, we introduce a new method for…
Understanding the transport behavior of quantum many-body systems constitutes an important physical endeavor, both experimentally and theoretically. While a reliable classification into normal and anomalous dynamics is known to be…
A practical correction formula relating the self-diffusion coefficient of dense liquids from molecular dynamics simulations with periodic boundary conditions to the self-diffusion coefficient in the thermodynamic limit is discussed. This…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
The diffusion of iodine defects has been considered the most important degradation mechanism of methylammonium lead iodine (MAPI) in solar cells. The present study demonstrates the importance of the pressure inside this material on the…
Integration of physics principles with data-driven methods has attracted great attention in recent few years. In this study, a physics-informed dynamic mode decomposition (piDMD) method, where the mass conservation law is integrated with a…
Latent Consistency Model (LCM) extends the Consistency Model to the latent space and leverages the guided consistency distillation technique to achieve impressive performance in accelerating text-to-image synthesis. However, we observed…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
The dynamic electron-ion collisions play an important rolein determining the static and transport properties of warmdense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm…
The existing kinetic theory of gases is based on an analytical approach that becomes intractable for all but the simplest molecules. Here we propose a simple numerical scheme to compute the transport properties of molecular gases in the…
The method of moments is used to calculate the dynamic conductivity of strongly coupled fully ionized hydrogen plasmas. The electron density $n_{e}$ and temperature $T$ vary in the domains $ 10^{21} < n_{e} < 10^{24} {\rm cm}^{-3}$, $10^{4}…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…