相关论文: Molten salts database for energy applications
Molecular dynamics simulations of aqueous NaCl, KCl, NaI, and KI solutions are used to study the effects of salts on the properties of the liquid/vapor interface. The simulations use the models which include both charge transfer and…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
Low-temperature alloys are important for a wide spectrum of modern technologies ranging from liquid hydrogen, and superconductivity to quantum technology. These applications push the limit of material performance into extreme coldness,…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
We construct a coarse-grained molecular dynamics model based on poly(ethylene oxide) and lithium bis-(trifluoromethane)sulfonimide salt to examine the combined effects of temperature and salt concentration on the transport properties. Salt…
The molten sand, a mixture of calcia, magnesia, alumina, and silicate, known as CMAS, is characterized by its high viscosity, density, and surface tension. The unique properties of CMAS make it a challenging material to deal with in…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
The rate of melting of a solid and the rate of deformation of the resulting melt due to capillary forces are comparable in additive manufacturing applications. This dynamic structural change of a melting solid is extremely challenging to…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
An efficient approach for the simulation of ion scattering from solids is proposed. For every encountered atom, we take multiple samples of its thermal displacements among those which result in scattering with high probability to finally…
Mathematical modelling and defining useful recommendations for construction and regimes of exploitation for hot water solar installation with thermal stratification is the main purpose of this work. A special experimental solar module for…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…
In this short note, we present some work on investigating electron temperatures and potentials in steady or unsteady dilute plasma flows. The analysis is based on the detailed fluid model for electrons. Ionization, normalized electron…
The copper-oxide based high temperature superconductors have complex phase diagrams with multiple ordered phases. It even appears that the highest superconducting transition temperatures for certain cuprates are found in samples which…
In molten-salt-fuelled reactor systems, the fluid may experience substantial volumetric heat generation in addition to heat removal from surrounding structures. To quantify these effects, we investigate developed channel flow with internal…
In order to predict the more accurate shape information of the melt pool in Selective Laser Melting (SLM), a new finite element temperature field simulations model is proposed. The simulations use a new heat source model that takes into…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
We critically review recent results obtained by studying the low-temperature specific heat of some of the most popular molecular magnets. Perspectives of this field are discussed as well.