相关论文: Molten salts database for energy applications
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usefulness for the study of molten carbonates, in a context…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
Thermal behaviors of hydroxypropyl cellulose dilute aqueous solutions with impurities of Group~I alkali metal ions (Li, Na, K, Rb and Cs chlorides) has been studied by means of static and dynamic light scattering measurements. From the…
The advancement of machine learning promises the ability to accelerate the adoption of new processes and property designs for metal additive manufacturing. The molten pool geometry and molten pool temperature are the significant indicators…
The meltwater mixing line (MML) model provides a theoretical prediction of near-ice water mass properties that is useful to compare with observations. If oceanographic measurements reported in a temperature-salinity diagram overlap with the…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
In this thesis, a variable speed heat conducting cylinder is positioned in the middle of a rectangular channel with an active flow modification system to demonstrate a numerical study of steady two-dimensional mixed convention heat transfer…
Modeling of fluid flows requires corresponding adequate and effective approaches that would account for multiscale nature of the considered physics. Despite the tremendous growth of computational power in the past decades, modeling of fluid…
Many computational studies on hotspot microfluidic cooling devices found in the literature rely on simplified assumptions and conventions that do not capture the full complexity of the conjugate thermal problem, such as constant…
The highly advanced treatment of surfaces as etching and deposition is mainly enabled by the extraordinary properties of technological plasmas. The primary factors that influence these processes are the flux and the energy of various…
Building on a recently improved understanding of the problem of heat flow in general relativity, we develop a hydrodynamical model for coupled finite temperature superfluids. The formalism is designed with the dynamics of the outer core of…
The aim of this paper is to briefly recall heat transfer modes and explain their integration within a software dedicated to building simulation (CODYRUN). Detailed elements of the validation of this software are presented and two…
In this work we discuss the use of scaled charges when developing force fields for NaCl in water. We shall develop force fields for Na$^+$ and Cl$^-$ using the following values for the scaled charge (in electron units) : 0.75, 0.80, 0.85,…
Molten iron chlorides are central to emerging energy technologies, including electrochemical iron production and redox flow batteries. Optimizing their electrochemical performance and transport properties requires atomic-scale structural…
Turbulent flow physics regulates the aerodynamic properties of lifting surfaces, the thermodynamic efficiency of vapor power systems, and exchanges of natural and anthropogenic quantities between the atmosphere and ocean, to name just a few…
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly…
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38 mol%) eutectic mixture. We present a new classical non-polarizable force field for this molten…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
Liquid metals play a central role in new generation liquid metal cooled nuclear reactors, for which numerical investigations require the use of appropriate thermal turbulence models for low Prandtl number fluids. Given the limitations of…