Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

© 2020 Author(s). Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic and ensemble motion. Coarse-grained models...

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Bibliographic Details
Main Authors: Ruza, Jurgis, Wang, Wujie, Schwalbe-Koda, Daniel, Axelrod, Simon, Harris, William H, Gómez-Bombarelli, Rafael
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:English
Published: AIP Publishing 2022
Online Access:https://hdl.handle.net/1721.1/142527

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