Li2O concentration influenced local structure and properties of molten LiCl salt by machine learning driven molecular dynamics simulation

L Lin, J Song, C Zhu, S Guo, W Zhou, Y Wang - Journal of Molecular …, 2024 - Elsevier
Pyroprocessing is one of the promising technologies for the reprocessing of spent nuclear
fuel. In the electrolytic reduction process of pyroprocessing, LiCl serves as the electrolyte …

Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes

A Biswas, BS Mallik - The Journal of Physical Chemistry B, 2022 - ACS Publications
The molecular dynamics simulations of a “water-in-salt” electrolyte, lithium bis
(trifluoromethyl sulfonyl) imide (LiNTf2), with a varying concentration range of 3 to 20 m were …