Abstract
A molecular dynamics (MD) simulation with the optimized potentials for liquid simulations-all atom (OPLS-AA) force field was carried out to investigate the dynamic behaviors of organic electrolyte molecules between a graphite cathode and anode.
Highlights
IntroductionIn an electric double-layer capacitor (EDLC) supercapacitor, energy density, or capacitance, relies on the physical adsorption of the electrolyte on the surface of the electrode to separate the oppositely polarized ions from each other
In recent years, along with the development of portable electronic devices, energy storage has become a crucial issue for such products
The equilibrium amorphous model of three electrolyte with three molar concentrations were further equilibrated by molecular dynamics (MD) in the NVT ensemble at 300 K for 1.2 ns, and the mean square displacements (MSD) values were measured over the last 200 ps
Summary
In an EDLC supercapacitor, energy density, or capacitance, relies on the physical adsorption of the electrolyte on the surface of the electrode to separate the oppositely polarized ions from each other. Because it is difficult to directly observe the interaction between electrode and electrolyte at interface in experiments, the constant potential charge method[17] and EDLC models were constructed to investigated the adsorption, ion distribution and theoretical capacitance of electrolytes in different molar concentrations. This approach can elucidate the relationship between electrolytic molar concentration and dynamic behaviors, revealing sufficient information to determine and ne tune the mixing ratios of ion salts and solvents which aid development of high quality EDLC supercapacitors. Each EDLC model was further relaxed for 1 ns by MD with the CPM method
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