相关论文: Effect of Pore Formation on Redox-Driven Phase Tra…
Laser metal additive manufacturing technology is capable of producing components with complex geometries and compositions that cannot be realized by conventional manufacturing methods. However, a large number of pores generated during the…
When a fluid that undergoes a vapor to liquid transition in the bulk is confined to a long cylindrical pore, the phase transition is shifted (mostly due to surface effects at the walls of the pore) and rounded (due to finite size effects).…
The widespread use of metallic structures in space technology brings risk of degradation which occurs under space conditions. New types of materials dedicated for space applications, that have been developed in the last decade, are in…
The time evolution of the pore size distributions and mechanical properties of amorphous solids at constant pressure is studied using molecular dynamics simulations. The porous glasses were initially prepared at constant volume conditions…
Fluids in porous media are commonly studied with analytical or simulation methods, usually assuming that the host medium is rigid. By evaluating the substrate's response (relaxation) to the presence of the fluid we assess the error inherent…
Uncovering microstructure evolution mechanisms that accompany the long-term operation of solid oxide fuel cells is a fundamental challenge in designing a more durable energy system for the future. To date, the study of fuel cell stack…
Oxygen loss is one of the common defect types in perovskite oxides whose formation can be caused by a low oxygen background pressure during growth or by straining the thin film. Crystalline BaBiO3-{\delta} thin films are grown by molecular…
In this study, over different scenarios we will simulate a week coupling of hydromechanical loads in a long term CO2 injection with a hypothetical reservoir while the effect of pore water pressure and then multi-phase flow procedure has…
Partitioning and transport of water and small solutes into and through nanopores is important to a variety of chemical and biological processes and applications. Here we study the partitioning of positive ions of increasing size into the…
Nanoporous supercapacitors play an important role in modern energy storage systems, and their modeling is essential to predict and optimize the charging behaviour. Two classes of models have been developed that consist of finite and…
The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the…
Water management is a key factor that limits PEFC's performance. We show how insights into this problem can be gained from pore-scale simulations of water invasion in a model fibrous medium. We explore the influence of contact angle on the…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
Over the last few decades, phase-field equations have found increasing applicability in a wide range of mathematical-scientific fields (e.g. geometric PDEs and mean curvature flow, materials science for the study of phase transitions) but…
The evolution of porous structure, potential energy and local density in binary glasses under oscillatory shear deformation is investigated using molecular dynamics simulations. The porous glasses were initially prepared via a rapid thermal…
One of the main degradation mechanisms of the zirconium alloys used in nuclear reactors is hydrogen embrittlement and hydride formation. The formation of zirconium hydrides is accompanied by a transformation strain, the effects of which on…
Redox biology underpins signalling, metabolism, immunity, and adaptation, yet lacks a unifying theoretical framework capable of formalising structure, function, and dynamics. Current interpretations rely on descriptive catalogues of…
Oxygen vacancy formation energy is an important quantity for enabling fast oxygen diffusion and oxygen catalysis in technologies like solid oxide fuel cells. Both previous literature in various systems and our calculations in LaMnO3,…
Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…