Representative trajectory data supporting "Multiscale Electrolyte Transport Simulations for Lithium Ion Batteries"
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Description
(README.txt:) Files in this repository:
trajectories.zip, contains the xyz trajectory data for eight representative molecular dynamics simulations of an EC/EMC electrolyte mixture with different concentrations of LiPF6. In each case, the first frame contains the coordinates of the initialized and thermalized system, and the trajectory covers the entire sampling period.
The time (in ps) along with the cubic unit cell dimensions are listed in the comment line for each frame.
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"trajetories.zip": (for files within it:) molecular viewer.
"README.txt": text editor
Keywords
Molecular Dynamics, Batteries
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EPSRC (1502865)
Note that the project involved/was led by authors with addresses at Dassault Systèmes and used their BIOVIA Materials Studio.
- EPSRC Centre for Doctoral Training for Computational Methods for Materials Science (EP/L015552/1).
- Faraday Institution (EP/S003053/1).