相关论文: First-Principles Approach to Heat and Mass Transfe…

Catalysis, the acceleration of product formation by a substance that is left unchanged, typically results from multiple elementary processes, including diffusion of the reactants toward the catalyst, chemical steps, and release of the…

In this communication we demonstrate the existence of a first-order prewetting transition of a supracritical model polymer solution adjacent to an attractive surface. The model fluid we use mimics (qualitatively) an aqueous polyethylene…

The clearing up of a wave nature of the energy and mass transfer phenomena in classical expressions of the molecular-kinetic theory has allowed to find a quantitative measure of intensity of processes of a thermal conductivity, viscosity…

In the present Letter, first-of-its-kind computer simulations predicting plasma profiles for modern optimized stellarators -- while self-consistently retaining neoclassical transport, turbulent transport with 3D effects, and external…

Understanding the set of elementary steps and kinetics in each reaction is extremely valuable to make informed decisions about creating the next generation of catalytic materials. With physical and mechanistic complexity of industrial…

A sudden loss of vacuum can be catastrophic for particle accelerators. In such an event, air leaks into the liquid-helium-cooled accelerator beamline tube and condenses on its inner surface, causing rapid boiling of the helium and dangerous…

We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111),…

This paper revisits the problem of heat conduction in relativistic fluids, associated with issues concerning both stability and causality. It has long been known that the problem requires information involving second order deviations from…

A precise calculation that translates shifts of X-ray K-absorption edges to variations of thermodynamic properties allows quantitative characterization of interior thermodynamic properties of warm dense plasmas by X-ray absorption…

Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…

In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…

Discrete lattice simulations of an one-dimensional phi^4 theory coupled to an external heat bath are being carried out. Great care is taken to remove the effects of lattice discreteness and finite size and to establish the correct…

First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…

In this paper we formulate and analyze an elementary model for the propagation of advancing autoignition fronts in reactive co-flow fuel/oxidizer jets injected into an aqueous environment at high pressure. This work is motivated by the…

We investigate the first-order transition in the spin-1 two-dimensional Blume-Capel model in square lattices by revisiting the transfer-matrix method. With large strip widths increased up to the size of 18 sites, we construct the detailed…

We study first order phase transitions that occur when the temperature of the system increases and we identify the conditions that lead to super-heating, a phase where the system can heat up arbitrarily. First order phase transitions with…

A key ingredient of hydrodynamical modeling of relativistic heavy ion collisions is thermal initial conditions, an input that is the consequence of a pre-thermal dynamics which is not completely understood yet. In the paper we employ a…

The activity of catalytic materials is reduced during operation by several mechanisms, one of them being poisoning of catalytic sites by chemisorbed impurities or products. Here we study the effects of poisoning in two reaction-diffusion…

We investigate the free convection processes in the vicinity of a spherical 1 kg mass standard by two- and three-dimensional direct numerical simulations using a spectral element method. Our focus is on the determination and suppression of…

A 1D model of interacting particles moving over a periodic substrate and in a position dependent temperature profile is considered. When the substrate and the temperature profile are spatially asymmetric a center-of-mass velocity develops,…