Simulation techniques implemented with the HFSS program were used for structure optimization from the point of view of increasing the conductivity of the batteries’ electrolytes. Our analysis was focused on reliable “beyond lithium-ion” batteries, using single-ion conducting polymer electrolytes, in a gel variant. Their conductivity can be increased by tuning and correlating the internal parameters of the structure. Materials in the battery system were modeled at the nanoscale with HFSS: electrodes–electrolyte–moving ions. Some new materials reported in the literature were studied, like poly(ethylene glycol) dimethacrylate-x-styrene sulfonate (PEGDMA-SS) or PU-TFMSI for the electrolyte; p-dopable polytriphenyl amine for cathodes in Na-ion batteries or sulfur cathodes in Mg-ion or Al-ion batteries. The coarse-grained molecular dynamics model combined with the atomistic model were both considered for structural simulation at the molecular level. Issues like interaction forces at the nanoscopic scale, charge carrier mobility, conductivity in the cell, and energy density of the electrodes were implied in the analysis. The results were compared to the reported experimental data, to confirm the method and for error analysis. For the real structures of gel polymer electrolytes, this method can indicate that their conductivity increases up to 15%, and even up to 26% in the resonant cases, via parameter correlation. The tuning and control of material properties becomes a problem of structure optimization, solved with non-invasive simulation methods, in agreement with the experiment.

Supercapacitor/pseudocapacitor structures with electrodes and electrolytes based on conductive polymers, but not only, have been analyzed using advanced molecular dynamics simulation techniques. Results indicated in the literature were used to confirm the results obtained for the specific capacitance and energetic performances of the systems. New material classes like Polymer-MXene electrodes ((PANI)/Ti₃C₂, PFDs/Ti₃C₂T_x) present increased capacitance in comparison with simple polymeric composites (PETC or PTh). Combinations of polymers and metallic oxide, like PANI/V₂O₅, present high capacitance, but new variants can provide improved performance. Different techniques, like electrode doping, adding different salts in the electrolyte (gel electrolyte), and using porous electrodes, can also improve performance. Steps for the non-invasive simulation method with HFSS (Ansys) are defined, and the materials are described at the molecular level as well as the interactions between atomic groups. Macroscopic properties of the system are determined (conductivity, specific energy) and represented on parametric graphs. A complex set of parameters is varied in order to optimize the structures through parameter correlation. Different stages of correlation are considered in order to establish the final sample design and improve energetic performance. An increase of about 8–28% can be obtained concerning the specific energy of the supercapacitor. Prediction, design, atypical behavior, and resonance are addressed using this technique.

The hydrophobic/hydrophilic character of some conductive polymer (CP) coatings can be switched in the function of the working conditions of these adaptive materials. We studied the influence of electrical stimuli and intrinsic physical characteristics (nature of the polymerizable core, dopants, the droplet dimension and physical properties, surface roughness, etc.) on the CP wettability. A simulation strategy was developed for determining the contact angle (CA) of a liquid droplet on a CP layer with roughness. The method was tested for new reported CP composites, but with new dopants. The results indicate that the influences on the material wettability are correlated, and in practice, modification of more than one parameter converges to a wanted behavior of the material. E.g., the CP porous film of poly(3-hexylthiophene) (P3HT) + [6,6]-phenyl-C61-butyricacid-methyl-ester (PCBM) changes its wettability at voltages of up to 26 V, but if doping ions are inserted and the roughness geometry is modified, the voltage decreases twice. Our multi-parametrical study points out that the polymer wettability type is driven by the voltage, but this effect is tuned differently by each internal parameter. The thin films’ effect and the dopants (in-situ and ex-situ) significantly decrease the actuation voltage. We also illustrated that the wettability type does not change for specific sets of parameters.