Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent–Lithium-Salt Systems in Lithium-Oxygen Batteries-Reference-Cited by-同舟云学术

Importance of Equilibration Method and Sampling for Ab Initio Molecular Dynamics Simulations of Solvent–Lithium-Salt Systems in Lithium-Oxygen Batteries

Published:2020-11-12 Issue:12 Volume:16 Page:7255-7266
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Crabb Emily¹^ORCID,France-Lanord Arthur²,Leverick Graham³^ORCID,Stephens Ryan⁴,Shao-Horn Yang²³^ORCID,Grossman Jeffrey C.²^ORCID

Affiliation:

1. Department of Physics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States

2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States

3. Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States

4. Shell International Exploration & Production Inc., Houston, Texas 77082, United States

Funder

U.S. Department of Energy

Shell

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00833

Reference63 articles.

1. Correlating Li+-Solvation Structure and its Electrochemical Reaction Kinetics with Sulfur in Subnano Confinement