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Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields
Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …
molecular simulations to provide fundamental insight into structural and transport properties …
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 …
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 …
Quantum chemical methods for the prediction of energetic, physical, and spectroscopic properties of ionic liquids
The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt
LiF–NaF–ZrF4 multicomponent molten salts are promising candidate coolants for advanced
clean energy systems owing to their desirable thermophysical and transport properties …
clean energy systems owing to their desirable thermophysical and transport properties …
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 …
The CL &Pol polarizable force field for the simulation of ionic liquids and eutectic solvents
Molecular dynamics (MD) simulation, and theoretical chemistry in general, have been
central tools in the study of ionic liquids (ILs) and eutectic solvents, both of which are fluid …
central tools in the study of ionic liquids (ILs) and eutectic solvents, both of which are fluid …
Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are
difficult to characterize experimentally because of their intrinsic complexity (large number of …
difficult to characterize experimentally because of their intrinsic complexity (large number of …
[HTML][HTML] Interatomic potentials for oxide glasses: Past, present, and future
The continuous development and improvement of interatomic potential models for oxide
glasses have made classical molecular dynamics a powerful computational technique …
glasses have made classical molecular dynamics a powerful computational technique …
Capacitive energy storage: current and future challenges
Capacitive energy storage devices are receiving increasing experimental and theoretical
attention due to their enormous potential for energy applications. Current research in this …
attention due to their enormous potential for energy applications. Current research in this …