相关论文: Molten salts database for energy applications
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
The never-ending computational demand from simulations of turbulence makes computational fluid dynamics (CFD) a prime application use case for current and future exascale systems. High-order finite element methods, such as the spectral…
The presence of bubbles in a turbulent flow changes the flow drastically and enhances the mixing. Adding salt to the bubbly aqueous flow changes the bubble coalescence properties as compared to pure water. Here we provide direct…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…
Molten salts are being used or explored for thermal energy storage and conversion systems in concentrating solar power and nuclear power plants. Thermal conductivity of molten salts is an important thermophysical property dictating the…
Large-scale storage technologies are crucial to balance consumption and intermittent production of renewable energy systems. One of these technologies can be developed by converting the excess energy into compressed air or hydrogen, i.e.,…
The design of microfluidic devices is a cumbersome and tedious process that can be significantly improved by simulation. Methods based on Computational Fluid Dynamics (CFD) are considered state-of-the-art, but require extensive compute time…
Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach…
Quantum simulators hold enormous promise for advancing the modelling of materials and understanding emergent physics, such as high temperature superconductivity and topological order. While correlation functions are, typically,…
This paper presents a study of accuracy issues in thermal modeling of high power LED modules on system level. Both physical as well as numerical accuracy issues are addressed. Incorrect physical assumptions may result in seemingly correct,…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to predict their critical characteristics and optimize the…
Harvesting condensed atmospheric vapour as dew water can be an alternative or complementary potable water resource in specific arid or insular areas. Such radiation-cooled condensing devices use already existing flat surfaces (roofs) or…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Nowadays, Computational Fluid Dynamics (CFD) is a fundamental tool for industrial design. However, the computational cost of doing such simulations is expensive and can be detrimental for real-world use cases where many simulations are…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Ionic liquids are a special category of molten salts with melting points near ambient temperatures or by convention below 100 C. Owing to their numerous valuable physicochemical properties as bulk liquids, solvents, at surfaces and in…
In high-granularity calorimetry, as proposed for detectors at future Higgs factories, the requirements on electronics can have a strong impact on the design of the detector, especially via the cooling and acquisition systems. This project…
In this work, we have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. Within the wider context of water dynamics in soils, and with a particular…