Vibrational spectroscopy by means of first‐principles molecular dynamics simulations
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …
characterization of molecules and materials. Spectroscopic signatures retrieved in …
ZnSe Nanorods–CsSnCl3 Perovskite Heterojunction Composite for Photocatalytic CO2 Reduction
Utilizing sunlight to convert CO2 into chemical fuels could simultaneously address the
greenhouse effect and fossil fuel crisis. ZnSe nanocrystals are promising candidates for …
greenhouse effect and fossil fuel crisis. ZnSe nanocrystals are promising candidates for …
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 …
Do Ionic Liquids Slow Down in Stages?
High impact recent articles have reported on the existence of a liquid–liquid (L–L) phase
transition as a function of both pressure and temperature in ionic liquids (ILs) containing the …
transition as a function of both pressure and temperature in ionic liquids (ILs) containing the …
A holistic approach for elucidating local structure, dynamics, and speciation in molten salts with high structural disorder
To examine ion solvation, exchange, and speciation for minority components in molten salts
(MS) typically found as corrosion products, we propose a multimodal approach combining …
(MS) typically found as corrosion products, we propose a multimodal approach combining …
Structural Origins of Viscosity in Imidazolium and Pyrrolidinium Ionic Liquids Coupled with the NTf2– Anion
Ionic liquid viscosity is one of the most important properties to consider for practical
applications. Yet, the connection between local structure and viscosity remains an open …
applications. Yet, the connection between local structure and viscosity remains an open …
A brief guide to the structure of high-temperature molten salts and key aspects making them different from their low-temperature relatives, the ionic liquids
High-temperature molten salt research is undergoing somewhat of a renaissance these
days due to the apparent advantage of these systems in areas related to clean and …
days due to the apparent advantage of these systems in areas related to clean and …
Transient covalency in molten uranium (III) chloride
Uranium is arguably the most essential element in the actinide series, serving as a crucial
component of nuclear fuels. While U is recognized for engaging the 5 f orbitals in chemical …
component of nuclear fuels. While U is recognized for engaging the 5 f orbitals in chemical …
Prediction on local structure and properties of LiCl-KCl-AlCl3 ternary molten salt with deep learning potential
M Bu, T Feng, G Lu - Journal of Molecular Liquids, 2023 - Elsevier
Abstract LiCl-KCl-AlCl 3 molten salt is the main electrolyte for Al-Li alloys electrolysis. It's
beneficial for the electrolyte optimization to have a deeply understand to the local structure …
beneficial for the electrolyte optimization to have a deeply understand to the local structure …
Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile
R Chahal, MD Toomey, LT Kearney… - … Applied Materials & …, 2024 - ACS Publications
Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry
resulting from nonselective radical polymerization. As such, an accurate, fundamental …
resulting from nonselective radical polymerization. As such, an accurate, fundamental …