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cond-mat.soft2026
Interplay of Structure and Dynamics in Solid Polymer Electrolytes: a Molecular Dynamics Study of LiPF6/polypropylene carbonate
Amaury Coste, Thomas Meyer, Claire Villevielle +3
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE)…
cond-mat.soft2025
Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
Simon Gravelle, Benoit Coasne, Christian Holm +1
The structure and dynamics of fluids confined in nanoporous media differ from those in bulk, which can be probed using NMR relaxation measurements. We here show, using atomistic mo…
cond-mat.soft2024
Theory and Modeling of Transport for Simple Fluids in Nanoporous Materials: From Microscopic to Coarse-Grained Descriptions
Alexander Schlaich, Jean-Louis Barrat, Benoit Coasne
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size…