Abstract:Divalent ions, such as Mg, Ca, and Zn, are being considered as competitive, safe, and earth-abundant alternatives to Li-ion electrochemistry. However, the challenge remains to match elec- trode and electrolyte materials that stably cycle with these new formulations, based primarily on controlling interfacial phenomena. We explore the formation of electroactive species in the electrolyte Ca(BH4)2 in THF through molecular dynamics simulation. Free-energy analysis indicates that this electrolyte has a majority po… Show more
“…1,63 As a step in this direction, we have just applied this unsupervised learning technique to explore the formation of electroactive species in Ca(BH 4 ) 2 |THF near a graphite electrode. 64 original manuscript draft with support from ASM and DP. SS contributed to force field development.…”
Molecular dynamics (MD) simulations present a data-mining challenge, given that they can generate a considerable amount of data but often rely on limited or biased human interpretation to examine their...
“…1,63 As a step in this direction, we have just applied this unsupervised learning technique to explore the formation of electroactive species in Ca(BH 4 ) 2 |THF near a graphite electrode. 64 original manuscript draft with support from ASM and DP. SS contributed to force field development.…”
Molecular dynamics (MD) simulations present a data-mining challenge, given that they can generate a considerable amount of data but often rely on limited or biased human interpretation to examine their...
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