Diffusion coefficients of adsorbed gases on porous solids can be obtained by analyzing solely experimental data derived from impedance spectra. In order to calculate it, a new approach has been developed in this study by fitting imaginary data with the imaginary part of the Warburg elements in case of the finite-length diffusion. Accordingly, two important diffusion parameters including the diffusion time constant and diffusion length are determined. This method along with the effective permittivity model is going to show significant parameters of diffusion process, e.g. Debye length, diffusion length, diffusion resistance, relaxation time, diffusion time constant, and diffusion coefficients. These values are also evaluated by making comparison of literature and the author's own experimental data.

Ceria-zirconia mixed oxides and gold supported oxides exhibit very good thermal stability and catalytic activity, as well as great selectivity. This work has been focused on the controlled synthesis and characterization of cationic- and amphiphilic-templated ceria, zirconia, and ceria-zirconia mixed oxides from nitrate and iso-propoxide precursors, and ceria-zirconia mixed oxides modified with gold via the deposition precipitation method with urea. The characterization of the acidic and basic properties was carried out through two test reactions. A complete chemical and structural characterization of the materials was done using Atomic Absorption Spectroscopy (AAS), Brunauer-Emmet-Teller Surface Analysis (N₂-BET), X-Ray Diffraction (XRD), NH₃- Temperature Programmed Desorption (TPD)/CO₂-TPD, and Fourier Transform Infrared Spectroscopy (FTIR). Template techniques led to the formation of high surface area mesoporous materials with high activity and thermal stability. In general, the acid sites density was decreased, whereas the basic site density was increased by modification with Au or incorporation of zirconia in case of mixed oxides.

For the first time, the thermal conductivities of vulcanized polybutadiene and polyisoprene have been investigated according to their degree of crosslinking. The C-C and C-S-S-C crosslink bridges, which can be obtained via vulcanization processes using peroxides and sulfur, respectively, are considered. The temperature dependence of the thermal conductivity of soft rubber derived from molecular dynamics (MD) simulations is in very good agreement with the experimental results. The contributions of bonded and non-bonded interactions in the MD simulations and their influence on the thermal conductivities of polyisoprene and polybutadiene are presented. The details are discussed in this paper.

In this article, two main approaches to the prediction of thermal conductivities by molecular dynamics (MD) simulations are discussed, namely non-equilibrium molecular dynamics simulations (NEMD) and the application of the Green–Kubo formula, i.e., EMD. NEMD methods are more affected by size effects than EMD methods. The thermal conductivities of silicone rubbers in special were found as a function of the degree of crosslinking. Moreover, the thermal conductivities of thermoplastic polyurethane as function of the mass fraction of soft segments were obtained by those MD simulations. All results are in good agreement with data from the experimental literature. After the analysis of normalized heat flux autocorrelation functions, it has been revealed that heat in the polymers is mainly transferred by low-frequency phonons. Simulation details as well as advantages and disadvantages of the single methods are discussed in the article.

The thermal conductivities of untreated polyisoprene and polybutadiene were calculated by molecular dynamics (MD) simulations using a Green-Kubo approach between −10 °C and 50 °C at atmospheric pressure. For comparison, the thermal conductivities of untreated polyisoprene with a molecular weight of 54,000 g/mol and untreated polybutadiene with a molecular weight of 45,000 g/mol were measured by the transient hot wire method in similar conditions. The simulation results of both polymers are in good agreement with the experimental data. We observed that the MD simulations slightly overestimate the thermal conductivity due to the chosen force field description. Details are discussed in the paper.

CuO/ZnO/ZrO₂ catalyst systems were synthesized in different ways and comprehensively characterized in order to study synthesis-to-property relations. A series of catalyst samples was prepared by coprecipitation, one-pot synthesis, and wet impregnation. The coprecipitation of multicomponent precipitates is usually a preliminary stage for preparation of mixed oxide catalysts. Cetyltrimethylammonium bromide (CTAB) was used in the surfactant-supported coprecipitation to improve the structural or textural characteristics of the catalytic samples. In the one-pot synthesis, all necessary components are simultaneously converted by evaporation from solutions into solids. During the wet impregnation, zirconium hydroxide is loaded with metal salts. After thermal treatment, all samples formed pure metal oxide forms, which was confirmed by XRD. The specific surface area of the investigated samples and their porous texture were determined by nitrogen adsorption. The reducibility of metal oxides and the kind of CuO phase was characterized by temperature-programmed reduction (TPR), and the surface acid properties by temperature-programmed ammonia desorption (TPAD). The CuO/ZnO/ZrO₂ sample with the highest amount of strong acid sites is characterized by the formation of large CuO particles combined with the worst reducibility so that potentially catalytic active Cu/CuO pairs can be formed. One catalyst system was further characterized by in situ diffuse reflection Fourier transform infrared spectroscopy (DRIFTS) to identify surface intermediate species, which may occur during the conversion of CO₂/H₂ to methanol.