Langevin dynamics simulations of electrolyte solutions. Influence of friction and random forces

1990 ◽  
Vol 86 (12) ◽  
pp. 2139-2143 ◽  
Author(s):  
Joan A. Padró ◽  
Joaquim Trullàs ◽  
Antoni Giró
Keyword(s):  
Langevin Dynamics ◽  
Electrolyte Solutions ◽  
Random Forces ◽  
Dynamics Simulations

AEROSOL COAGULATION IN DENSE SYSTEMS - LANGEVIN DYNAMICS SIMULATIONS

2004 ◽  
Vol 35 ◽  
pp. S963-S964
Author(s):  
T.M. TRZECIAK ◽  
A. PODGÓRSKI ◽  
J.W.M. VAN ERVEN ◽  
J.C.M. MARIJNISSEN
Keyword(s):  
Langevin Dynamics ◽  
Dynamics Simulations

scholarly journals A Computational Comparison of Ether and Ester Electrolyte Stability on a Ca Metal Anode

2021 ◽  
Vol 2021 ◽  
pp. 1-13
Author(s):  
Diana Liepinya ◽  
Manuel Smeu
Keyword(s):  
Ethylene Carbonate ◽  
Stable Solution ◽  
Electrolyte Solutions ◽  
Ab Initio Molecular Dynamics ◽  
Excess Charge ◽  
Decomposition Products ◽  
Metal Anode ◽  
Decomposition Reactions ◽  
Charge Analysis ◽  
Dynamics Simulations

Ca-ion batteries (CIBs) have the potential to provide inexpensive energy storage, but their realization is impeded by the lack of suitable electrolytes. Motivated by recent experimental progress, we perform ab initio molecular dynamics simulations to investigate early decomposition reactions at the anode-electrolyte interface. By examining different combinations of solvent—tetrahydrofuran (THF) or ethylene carbonate (EC)—and salt—Ca(BH4)2, Ca(BF4)2, Ca(BCl4)2, and Ca(ClO4)2—we identify a variety of behavioral trends between electrolyte solutions. Next, we perform a separate trajectory with pure THF and gradually increased negative charge; despite an addition of -32e, no THF decomposition is detected. Charge analysis reveals that in a reductive environment, THF distributes excess charge evenly across its hydrocarbon backbone, while EC concentrates charge on its ester oxygens and carbonyl carbon, resulting in decomposition. Graphs of charge vs. time for both solvents reveal that EC decomposition products can be reduced by up to five electrons, while those of THF are limited to a single electron. Ultimately, we find Ca(BH4)2 and THF to be the most stable solution investigated herein, corroborating experimental evidence of its suitability as a CIB electrolyte.

Sign in / Sign up

Export Citation Format

Share Document