Computational methods to simulate molten salt thermophysical properties
T Porter, MM Vaka, P Steenblik… - Communications …, 2022 - nature.com
Molten salts are important thermal conductors used in molten salt reactors and solar
applications. To use molten salts safely, accurate knowledge of their thermophysical …
applications. To use molten salts safely, accurate knowledge of their thermophysical …
Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
We provide a review of the literature for non-equilibrium molecular dynamics (NEMD)
simulations of homogeneous fluids. Our review focuses on techniques for simulations of …
simulations of homogeneous fluids. Our review focuses on techniques for simulations of …
Thermodynamic and transport properties of LiF and FLiBe molten salts with deep learning potentials
Molten salts have attracted interest as potential heat carriers and/or fuel solvents in the
development of new Gen IV nuclear reactor designs, high-temperature batteries, and …
development of new Gen IV nuclear reactor designs, high-temperature batteries, and …
Development of robust neural-network interatomic potential for molten salt
Molten salts are a promising class of ionic liquids for clean energy applications, such as
nuclear and solar energy. However, efficient and accurate evaluation of salt properties from …
nuclear and solar energy. However, efficient and accurate evaluation of salt properties from …
Characteristics of thermal conductivity in classical water models
The thermal conductivities of common water models are compared using equilibrium (EMD)
and non-equilibrium molecular dynamics (NEMD) simulation. A complete accounting for …
and non-equilibrium molecular dynamics (NEMD) simulation. A complete accounting for …
Efficient fabrication of nanoporous Si and Si/Ge enabled by a heat scavenger in magnesiothermic reactions
W Luo, X Wang, C Meyers, N Wannenmacher… - Scientific reports, 2013 - nature.com
Magnesiothermic reduction can directly convert SiO2 into Si nanostructures. Despite intense
efforts, efficient fabrication of highly nanoporous silicon by Mg still remains a significant …
efforts, efficient fabrication of highly nanoporous silicon by Mg still remains a significant …
Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the …
MM Reif, PH Hünenberger - The Journal of chemical physics, 2011 - pubs.aip.org
A companion article has been published: Computation of methodology-independent single-
ion solvation properties from molecular simulations. III. Correction terms for the solvation free …
ion solvation properties from molecular simulations. III. Correction terms for the solvation free …
Recommended values for the thermal conductivity of molten salts between the melting and boiling points
AE Gheribi, JA Torres, P Chartrand - Solar energy materials and solar cells, 2014 - Elsevier
A model for the prediction of the thermal conductivity of molten alkali and alkaline earth salts
is proposed. The model is a function of simple thermophysical properties of salts. The …
is proposed. The model is a function of simple thermophysical properties of salts. The …
Heat-transport properties of molten fluorides: Determination from first-principles
The construction of an interaction potential for mixtures of LiF, NaF, KF and ZrF4 on a purely
first-principles basis is described. Many-body interactions are included via a polarization …
first-principles basis is described. Many-body interactions are included via a polarization …
A predictive approach for the compositional and temperature representation of thermal conductivity in multicomponent molten salt systems for advanced energy …
This study presents a theoretical model, based on kinetic theory, for accurately predicting
thermal conductivity in molten salt mixtures, a vital factor in designing advanced energy …
thermal conductivity in molten salt mixtures, a vital factor in designing advanced energy …