Dynamic behavior in lithium ion/graphene/propylene carbonate electrolyte systems through molecular dynamics simulation
Source abstract
Abstract
Abstract The dynamic behavior of lithium ions in Li+/graphene/propylene carbonate (PC) electrolyte system was investigated by molecular dynamics (MD) simulation. The simulated system is composed of Li+, PC and graphene sheets (Gr). The radial distribution function and distribution of carboxyl oxygen atoms around Li+ indicate Li+ and PC can form coordination complexes, and the coordination number can be up to 5, which accords well with the experimental and density functional theory calculation results from literatures. The interaction energies and conductivity were obtained from the trajectories of MD simulation. The graphites were exfoliated into few-layer graphene and the dispersed graphene flakes system can keep stable because of the strong interaction between PC and Gr. The conductivity of the Li+/PC system increases with addition of Gr, which agrees well with the experimental observations. The results obtained in the current work are useful for the future design of PC-based electrolyte systems.
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Research context
OpenAlex topics: Advanced Battery Materials and Technologies · Advancements in Battery Materials · Advanced Battery Technologies Research
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References (41)
Show source-provided references
1. Fundamental scientific aspects of lithium ion batteries (IX)-Nonaqueous electrolyte materials
2. Modeling of lithium-ion battery degradation for cell life assessment10.1109/TSG.2016.2578950 ↗
3. Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes10.1039/C4CP05552G ↗
4. Sawyer · 1995
5. Density, viscosity, ionic conductivity, and self- diffusion coefficient of organic liquid electrolytes: Part I. propylene carbonate + Li, Na, Mg and Ca cation salts10.1149/2.0081803jes ↗
6. XRD evidence for the electrochemical formation of Li+(PC)yCn- in PC-based electrolytes10.1016/j.elecom.2005.06.009 ↗
7. Propylene carbonate (PC)-based electrolytes with high coulombic efficiency for lithium-ion batteries10.1149/2.095401jes ↗
8. In situ atomic force microscopy study of exfoliation phenomena on graphite basal planes10.1016/j.elecom.2008.08.026 ↗
9. Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes10.1039/b925853a ↗
10. Density functional theory study on structural and energetic characteristics of graphite intercalation compounds10.1021/jp409700q ↗
11. The role of cesium cation in controlling interphasial chemistry on graphite anode in propylene carbonate-rich electrolytes10.1021/acsami.5b05552 ↗
12. High-yield synthesis of few-layer graphene flakes through electrochemical expansion of graphite in propylene carbonate electrolyte10.1021/ja203725d ↗
13. Conduction of Li+ cations in ethylene carbonate (EC) and propylene carbonate (PC): comparative studies using density functional theory10.1007/s10008-011-1350-7 ↗
14. On the difference in cycling behaviors of lithium-ion battery cell between the ethylene carbonate- and propylene carbonate-based electrolytes10.1016/j.electacta.2011.05.112 ↗
15. Exfoliation of electrolyte-intercalated graphene: molecular dynamics simulation study10.1021/acs.jpcc.5b03217 ↗
16. Effects of alkyl chain length on interfacial structure and differential capacitance in graphene supercapacitors: A molecular dynamics simulation study10.1016/j.electacta.2017.06.169 ↗
17. Capacitive performance of amino acid ionic liquid electrolyte-based supercapacitors by molecular dynamics simulation10.1039/C7RA00443E ↗
18. A molecular dynamics study of the aggregation process of graphene oxide in water10.1021/acs.jpcc.5b07345 ↗
19. Insights into the effects of solvent properties in graphene based electric double-layer capacitors with organic electrolytes10.1016/j.jpowsour.2016.10.021 ↗
20. Sodium-ion battery electrolytes: modeling and simulations
21. Trends in Na-ion solvation with alkyl-carbonate electrolytes for sodium-ion batteries: insights from first-principles calculations10.1021/acs.jpcc.5b04706 ↗
22. Materials Studio 6.0, Discover/Accelrys Software Inc., San Diego, California, 2013.
23. AA stacking, tribological and electronic properties of double-layer graphene with krypton spacer10.1063/1.4824298 ↗
24. Property analysis of exfoliated graphite nanoplatelets modified asphalt model using molecular dynamics (MD) method10.3390/app7010043 ↗
25. Molecular simulation of interfacial mechanics for solvent exfoliation of graphene from graphite10.1016/j.carbon.2012.12.083 ↗
26. Charge equilibration for molecular dynamics simulations10.1021/j100161a070 ↗
27. Restart procedures for the conjugate gradient method10.1007/BF01593790 ↗
28. Investigation the proton transport in highly hydrated Nafion membrane doping with SiO2 nanoparticles by molecular dynamics simulation10.1016/j.tsf.2018.03.054 ↗
29. Molecular dynamics simulation of wave-absorbing materials based on polysiloxane10.1016/j.matchemphys.2017.04.005 ↗
30. Allen · 1987
31. Heermann · 1996
32. Molecular dynamics simulations at constant pressure and/or temperature10.1063/1.439486 ↗
33. Application of a universal force field to organic molecules10.1021/ja00051a041 ↗
34. Application of a universal force field to main group compounds10.1021/ja00051a042 ↗
35. Application of a universal force field to metal complexes10.1021/ic00068a012 ↗
36. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations10.1021/ja00051a040 ↗
37. Hansen · 1990
38. Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents10.1149/2.074311jes ↗
39. Molecular dynamics simulation of the effect of oxygen-containing functional groups on the thermal conductivity of reduced graphene oxide10.1016/j.commatsci.2018.02.037 ↗
40. Molecular dynamics simulation of amorphous indomethacin10.1021/mp3000698 ↗
41. Ionic conductivity and diffusivity in polyethylene oxode/electrolyte solutions as models for polymer electrolytes10.1016/0167-2738(91)90160-D ↗