Extended investigation of the conductive characteristics of monoclinic tungstates with a BiWO ( = La, Pr or Nd) composition.

δ-BiO-based materials have long been a focus of interest as potential solid oxide fuel cell materials due to their high electrical conductivity. Here, extensive studies of thermal stability, polymorphism and conductivity have been carried out for the first time on BiWO ( = La, Pr or Nd) compounds in the ternary BiO-O-WO system, mentioned more than 20 years ago by Watanabe. The obtained single-phase materials were found to be sufficiently dense (more than 94%) and thermally stable (up to 900 °C).

A Set of New Promising Solid Chalcogenides for Na-Ion Batteries: Yield from the Crystal Chemical, Monte-Carlo and Quantum-Chemical Calculations.

Free crystal space in more than 600 chalcogenide structures taken out from the ICSD has been theoretically analyzed. As a result, wide voids and channels accessible for Na-ion migration were found in 236 structures. Among them, 165 compounds have not been described in the literature as Na-conducting materials.

Extensive research of conductivity in the fluorite-like KLnMoOF (Ln = La, Pr, Nd) rare earth molybdates: theoretical and experimental data.

The conductive properties of fluorite-like structures KLnMoOF (Ln = La, Pr, Nd: KLM, KPM, KNM) have been studied theoretically and experimentally. Theoretical studies included the geometrical-topological analysis of voids and channels available for migration of working ions; bond valence site energy calculations of the oxygen ions' migration energy; quantum-chemical calculations for the estimation of the oxygen vacancies formation energy. Experimental measurements of conductivity were made using impedance spectroscopy and as a function of oxygen partial pressure.

A novel class of multivalent ionic conductors with the LaCuSiS structure type: results of stepwise ICSD screening.

The results of high-throughput screening of the inorganic crystal structure database for new promising Ca-, Mg-, Zn- and Al-ion conducting ternary and quaternary sulfides, selenides, and tellurides are presented (∼1500 compounds). A geometrical-topological approach based on the Voronoi partition was initially used and yielded 104 compounds, which were unknown as conductors with possible cation migration. All compounds were passed through the bond valence site energy analysis to determine the migration energy .

A topological approach to reconstructive solid-state transformations and its application for generation of new carbon allotropes.

A novel approach is proposed for the description of possible reconstructive solid-state transformations, which is based on the analysis of topological properties of atomic periodic nets and relations between their subnets and supernets. The concept of a region of solid-state reaction that is the free space confined by a tile of the net tiling is introduced. These regions (tiles) form the reaction zone around a given atom A thus unambiguously determining the neighboring atoms that can interact with A during the transformation.

Weighted Single-Step Genomic Best Linear Unbiased Prediction Method Application for Assessing Pigs on Meat Productivity and Reproduction Traits.

Changes in the accuracy of the genomic estimates obtained by the ssGBLUP and wssGBLUP methods were evaluated using different reference groups. The weighting procedure's reasonableness of application Pwas considered to improve the accuracy of genomic predictions for meat, fattening and reproduction traits in pigs. Six reference groups were formed to assess the genomic data quantity impact on the accuracy of predicted values (groups of genotyped animals).

Application of Genomic Data for Reliability Improvement of Pig Breeding Value Estimates.

Replacement pigs' genomic prediction for reproduction (total number and born alive piglets in the first parity), meat, fatness and growth traits (muscle depth, days to 100 kg and backfat thickness over 6-7 rib) was tested using single-step genomic best linear unbiased prediction ssGBLUP methodology. These traits were selected as the most economically significant and different in terms of heritability. The heritability for meat, fatness and growth traits varied from 0.

The Aluminum-Ion Battery: A Sustainable and Seminal Concept?

The expansion of renewable energy and the growing number of electric vehicles and mobile devices are demanding improved and low-cost electrochemical energy storage. In order to meet the future needs for energy storage, novel material systems with high energy densities, readily available raw materials, and safety are required. Currently, lithium and lead mainly dominate the battery market, but apart from cobalt and phosphorous, lithium may show substantial supply challenges prospectively, as well.

Sulfur- and Selenium-Containing Compounds Potentially Exhibiting Al Ion Conductivity.

We have created a set of crystalline model structures exhibiting straight lines of Al connected to chalcogenides (O , S , and Se ) connected to metal cations of varying valence (Sr , Y , Zr , Nb , and Mo ). They were relaxed with density functional theory computations and analysed by Bader partitioning. As Al ions are supposed to strongly interact with their atomic environment, we studied the electron density topology induced by higher-valent cations in the extended chemical neighbourhood of Al.

Network topological model of reconstructive solid-state transformations.

Reconstructive solid-state transformations are followed by significant changes in the system of chemical bonds, i.e. in the topology of the substance.

D-carbon: study of a novel carbon allotrope.

By means of computations and the global minimum structure search method, we have investigated structural, mechanical, and electronic properties of D-carbon, a crystalline orthorhombic carbon allotrope (space group [ ] with 6 atoms per cell). Total-energy calculations demonstrate that D-carbon is energetically more favorable than the previously proposed T structure (with 6 atoms per cell) as well as many others. This novel phase is dynamically, mechanically, and thermally stable at zero pressure and more stable than graphite beyond 63.

Thermodynamics of globular proteins.

The analysis of temperature-induced unfolding of proteins in aqueous solutions was performed. Based on the data of thermodynamic parameters of protein unfolding and using the method of semi-empirical calculations of hydration parameters at reference temperature 298 K, we obtained numerical values of enthalpy, free energy, and entropy which characterize the unfolding of proteins in the 'gas phase'. It was shown that specific values of the energy of weak intramolecular bonds (∆H), conformational free energy (∆G) and entropy (∆S) are the same for proteins with molecular weight 7-25 kDa.

Structural and dynamic properties of thymopoietin mimetics.

We propose a hypothesis that the T-cell receptor is a possible target of thymic hormones. We modelled the conformational dynamics of thymopentin and its structural variants in solution, as well as the interactions of these short peptides with the proposed molecular target. Thymopentin is a five-amino-acid fragment of the thymic hormone thymopoietin (residues 32 to 36) that reproduces the immunomodulatory activity of the complete hormone.

Thermal stability of proteins does not correlate with the energy of intramolecular interactions.

Small monomeric proteins from mesophilic and thermophilic organisms were studied. They have close structural and physical and chemical properties but vary in thermal stability. A thermodynamic analysis of heat unfolding was made and integral enthalpy of unfolding (DeltaH(unf)), heat capacity of hydration (DeltaC(p)(hyd)) and enthalpy of hydration (DeltaH(hyd)) and of the buried surface area (DeltaASA) of nonpolar and polar groups as well as the enthalpy of disruption of intramolecular interaction (DeltaH(int) in gas phase) at 298 K were determined.