Journal: Polymers

Article Title: Prediction of the Specific Energy of Supercapacitors with Polymeric Materials Using Advanced Molecular Dynamics Simulations

doi: 10.3390/polym16233404

Figure Lengend Snippet: Method of analysis applied for the considered supercapacitor materials. Comparison with the results and methods indicated in the literature.

Article Snippet: , , - total current: 1.09–1.90 A Correlated parameters: level 1: electrolyte concentration, ionic mobility - total current: 1.09–1.92 A Correlated parameters: level 2: surface area, charge transfer coefficient - total current: 1.38–2.89 A Correlated parameters: level 3: electrode conductivity, external electrical field , - electrolyte parameters: concentration; ion size; number of charge carriers; ionic mobility and valency of the ions; viscosity - electrode parameters: conductivity; charge mobility; surface area; ion diffusion efficiency; pore size; crystalline structures or polymer structure of the basis material; doping level; structural morphology - molecular structure parameters: atomic group/bead distance, chemical bond length, bond angles, dihedral angles - external parameters: electric field for charging and testing, temperature , similar , - Structure description: (CGMD) model combined with the atomistic model; - (DPD) model—for conductivity determination; - Gouy–Chapman–Stern model to describe the double layer; - Randles–Sevcik equation to estimate the electrochemical peak current; - Simulation programs (HFSS: Ansys HFSS 2024 R2, Mathcad PTC Mathcad Prime 9).

Techniques: Comparison, Control, Solvent, Concentration Assay, Impedance Spectroscopy, Viscosity, Diffusion-based Assay, Pore Size, Polymer, Activity Assay