相关论文: On the surface chemisorption of oxidizing fine iro…
A theoretical model is considered to predict the minimum ambient gas temperature at which fine iron particles can undergo thermal runaway--the ignition temperature. The model accounts for Knudsen transition transport effects, which become…
A fundamental understanding of the evaporation/condensation phenomena is vital to many fields of science and engineering, yet there is much discrepancy in the usage of phase change models and associated coefficients. First, a brief review…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
We propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces, using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
The formation of iron oxide nanoparticles (NPs) presents challenges such as efficiency losses and fine dust emissions in practical iron combustion systems, highlighting the need for deeper understanding of the formation mechanisms and…
Ignition of iron particles in an oxidizing environment marks the onset of a self-sustained combustion. The objective of the current study is to quantitatively examine the ignition characteristics of fine iron particles governed by the…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
The thermal accommodation coefficient $\alpha$ has been assumed, although lacking any experimental proof, to be near unity for most gases so far, which denotes no influence. However, it plays a contributing role in the field of the…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
It is essential to control the dissolution rate of iron oxide particles for a prospective acidic iron electrowinning process. In this study, the combined influence of temperature (40-80{\deg}C) and short-wavelength light exposure on the…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Solid O2 has been proposed as a possible reservoir for oxygen in dense clouds through freeze-out processes. The aim of this work is to characterize quantitatively the physical processes that are involved in the desorption kinetics of CO-O2…
The effect of thermal annealing on wurtzite ZnO, terminated by two surfaces, (0 0 0 $\bar 1$) (which is oxygen-terminated) and (0 0 0 1) (which is Zn-terminated), is investigated via molecular dynamics simulation using reactive force field…
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous…
The dehydrogenation behaviour of a cylindrical Mg metal hydride tank is simulated and examined in the case where the tank is thermally coupled with an operating Solid Oxide Fuel Cell (SOFC) at 7000C. A three-dimensional validated…