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.

The metamaterial superlenses for imaging proteins, viruses, and DNA have to present a high resolution, which cannot be ensured by classical lenses. Such a material for lenses exceeds the Abbe-Rayleigh diffraction limit, leading to a nanoscale level of resolution, a several times better than the classical diffraction limits. We have illustrated here a hotspot size of ca. 0.25 – 0.28 λ, corresponding to a numerical aperture of about 1.4. The used metamaterial structures are isotropic negative index metamaterials (NIMs), with negligible losses. Material combinations of metallic nanoparticles (with dimensions of tens of nm) inserted in a dielectric slab have been considered for study. Microcomponents periodicity in the layer is of a few hundred of naometers. Material properties evolve in function of the constituent’s nature and dimensions. Refraction index in function of wavelength was determined and represented on graphs in order to illustrate the domain of negative values and the manner in which it can be controlled at structure level. Analysis was performed in visible and IR range by simulation methods, using the HFSS program and a proper algorithm based on physical considerations.

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.

Materials with piezoelectric properties associated with the ferroic phases generate multiferroic structures at microscopic level. Multiferroic core-shell nanoparticles with different configurations were considered: nanospheres versus nanotubes - spherical (magnetostrictive core / piezoelectric shell), respectively cylindrical (magnetostrictive rod / piezoelectric cylindrical coating) The external sphere diameter / cylinder lengths were of 80 - 100 nm to 360 nm, while the inner sphere / rod diameters were of 20 to 60 nm. The influence of the constituents shape on their control process realized by an applied magnetic field, H₀ (100 - 270 Oe) was investigated. The nanoparticles were simulated using the HFSS 13.0 program, at frequencies in microwave range (16 - 28 GHz), considering the nanostructures with hexaferrites as magnetic phase (AFe₁₂O₁₉ M-type hexaferrites, with A an alkali earth metal) and the Bi₂NiMnO₆ perovskite like piezoelectric. The particle configurations response is function of their geometrical shape, modified by the core diameter and the shell thickness. The magnetoelectric (ME) coefficient tensor has been determined using a physical algorithm based on the near-filed values in the particles vicinity, generated by the HFSS, and also the ME voltage coefficient (obtained of tens of mV/cmOe). Performance of the two shapes composite nanoparticles to generate a strong ME response was discussed comparatively and the influence of the shape factor was illustrated on graphs. Each composite configuration presents specific advantages in respect with the control process by the H₀ field, considering that the effect of dipolar field generated as response by the electric phase is strongly anisotropic. These features can be elegant illustrated by simulations (non destructive, applied at nanoscale) which help us to decide to the proper nanoparticles shape and the optimal intensity of the applied fields for the desired strength of the ME effect in a defined microscopic area.

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