相关论文: Molten salts database for energy applications
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Gridded data formats, where the observed multivariate data are aggregated into grid cells, ensure confidentiality and reduce storage requirements, with the trade-off that access to the underlying point data is lost. Heat maps are a highly…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
Accurate and computationally-viable representations of clouds and turbulence are a long-standing challenge for climate model development. Traditional parameterizations that crudely but efficiently approximate these processes are a leading…
The ratio of heat and salt flux is employed in ice-ocean models to represent ice-ocean interactions. In this study, this flux ratio is determined from direct numerical simulations of free convection beneath a melting, horizontal, smooth…
The status of the literature is reviewed for thermophysical properties of pure polycrystalline solid and liquid beryllium which constitute input for the modelling of intense plasma-surface interaction phenomena that are important for fusion…
We describe an educational simulation of some effects within the gas of hard spheres. The focus of the presented simulation is on the comprehension of random character of the velocity of molecules in the gas and of the energy at fixed…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
Optical lattices have emerged as ideal simulators for Hubbard models of strongly correlated materials, such as the high-temperature superconducting cuprates. In optical lattice experiments, microscopic parameters such as the interaction…
One long-standing and crucial issues in the study of quasicrystals has been to identify the physical properties characteristic of quasicrystals. The large positive temperature coefficient of thermal conductivity at temperatures above room…
Marine heat flow data, obtained with a Lister-type probe, consists of two temperature decay curves, frictional and heat pulse decay. Both follow the same physical model of a cooling cylinder. The mathematical model describing the decays is…
The use of machine learning algorithms to predict behaviors of complex systems is booming. However, the key to an effective use of machine learning tools in multi-physics problems, including combustion, is to couple them to physical and…
Experimental investigations using wind and water tunnels have long been a staple of fluid mechanics research for a large number of applications. These experiments often single out a specific physical process to be investigated, while…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
LiF-NaF-ZrF4 multicomponent molten salts are promising candidate coolants for advanced clean energy systems owing to their desirable thermophysical and transport properties. However, the complex structures enabling these properties, and…