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Dielectric Properties of Organic Solvents in an Electric Field

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [3]
  1. Univ. of Kansas, Lawrence, KS (United States)
  2. Univ. of Kansas, Lawrence, KS (United States); Contemporary Amperex Technology Ltd., Fujian (China)
  3. Univ. of Kansas, Lawrence, KS (United States); Albert Ludwigs Univ., Freiburg (Germany)
+ Show Author Affiliations
The effect of an external electric field (E) on the dielectric constant (ε) of several pure solvents [propylene carbonate (PC), ethylene carbonate (EC), acetonitrile (MeCN), and dimethyl carbonate (DMC)] and for several EC/DMC mixtures is explored using classical molecular dynamics simulation. Force fields were chosen that accurately predict the density and zero-field dielectric constant with respect to experiment. The simulation results for ε(E) for field strengths up to 0.4 V/Å are calculated and fit to the Booth model, which is a standard functional form for the dependence of the dielectric constant on electric field. For PC and DMC, the Booth model gives an excellent representation of the data at all electric fields studied. For EC and MeCN, the Booth model works well at lower field strengths (up to 0.15 and 0.2 V/Å, respectively), but at the higher electric fields, these systems are observed to crystallize, a phenomenon referred to as electrofreezing. In conclusion, this work will provide useful input data for the continuum modeling of devices, such as electric double-layer capacitors, that utilize organic electrolyte solvents.
Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Molecularly Engineered Energy Materials (MEEM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0001342
OSTI ID:
1397207
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 2 Vol. 121; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (4)

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions book January 2018
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions journal February 2018
Computer simulation study of the solvation of lithium ions in ternary mixed carbonate electrolytes: free energetics, dynamics, and ion transport journal January 2018
Higher Energy Barrier for Interfacial Li-Ion Transfer from EC/LiPF 6 Electrolyte into (010) LiFePO 4 Cathode Surface than Bulk Li-Ion Diffusion within Both Cathode and Electrolyte journal January 2019

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