Abstract:
:In this work, a computational framework is proposed by utilizing molecular dynamics simulation to explore the existing relation between molecular structure and ionic conductivity of the electrolyte system [LiPF6+(EC+DMC 1:1)] consisting of a mixture of cyclic ethylene carbonate (EC) and acyclic dimethyl carbonate (DMC) solvents and lithium hexafluorophosphate (LiPF6) salt to propose as a novel mixed organic solvent-based electrolytes to promote the performance of lithium-ion batteries (LIBs). To acquire a clear understanding of the structural and transport properties of the designed electrolytes, quantum chemistry (QC) calculations and molecular dynamics (MD) simulation are used. In the first step, the accurate molecular structures of the studied electrolytes in addition to their corresponding atomic partial charges are evaluated. The MD simulations are performed at 330 K varying the LiPF6 concentration (0.5 M to 2.2 M). Analysis of the obtained results indicated that ionic diffusivity and conductivity of the electrolytes are dependent on the structure of solvated ions and lithium salt (LiPF6) concentration. It is found that the obtained MD simulation results are in reasonable agreement with experimental results. Graphical abstract A representation of dependence of transport properties of electrolyte system [LiPF6 +(EC+DMC 1:1)] as function of salt concentration to be used in Lithium-ion batteries (LIBs).
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Haghkhah H,Ghalami Choobar B,Amjad-Iranagh Sdoi
10.1007/s00894-020-04464-8subject
Has Abstractpub_date
2020-08-01 00:00:00pages
220issue
8eissn
1610-2940issn
0948-5023pii
10.1007/s00894-020-04464-8journal_volume
26pub_type
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