Designing Inorganic Substances and Materials with Specified Properties

The fundamental approaches to creation inorganic substances and materials are discused on the basis of electron structure of substances, formation of hierarchic structure and macroscopic properties of materials under various external effects that are realized in different production processes. The problems in designing materials and materials science as a whole are considered.     

Polychlorinated biphenyls (PCB) in human adipose tissue

This study describes the contamination of human adipose tissue with six selected polychlorinated biphenyls (PCB) known as "indicator congeners", with PCB no. 49 and the mixed inducer PCB nos. 156, 170, and 189. The low chlorinated biphenyls nos. 28, 49, and 52 could not be found in the tissue samples, while the average concentration of PCB no. 101 was 9.0 micrograms/kg. The content of PCB nos. 138, 153, and 180 was slightly below the values published by the "Deutsche Forschungsgemeinschaft" (DFG). The mixed inducer nos. 138, 156, 170, and 180 amounted to approximately 40% of all the PCBs measured. The PCB contamination was positively correlated with age: for the age group 61-70 years, with the exception of PCB no. 101, a distinct increase in the concentrations could be observed.     

Mass-spring systems on the GPU

We present and analyze different implementations of mass-spring systems for interactive simulation of deformable surfaces on graphics processing units (GPUs). For the amount of springs we target, numerical time integration of spring displacements needs to be accelerated and the transfer of displaced point positions for rendering must be avoided. To fulfill these requirements, we exploit features of recent graphics accelerators to simulate spring elongation and compression on the GPU, saving displaced point masses in graphics memory, and then sending these positions through the GPU again to render the deformed surface. Two different simulation algorithms implementing scattering and gathering operations on the GPU are compared with respect to performance and numerical accuracy. We discuss GPU specific issues to be considered in simulation techniques showing similar computation and memory access patterns to mass-spring systems.     

Synthesis and gas permeation parameters of metathesis polytricyclononenes with pendant Me3E‐groups (E = C,Si, Ge)

Metathesis polytricyclononenes were synthesized via ROMP polymerization in the presence of the 1‐st generation Grubbs catalyst and their gas‐transport properties were studied for the first time. The aim of this work was to evaluate the influence of Me₃E‐groups (E = C, Si, Ge) on gas permeation parameters of ROMP materials. New metathesis poly(3‐tert‐butyltricyclononene‐7) and poly(3‐trimethylgermyltricyclononene‐7) were obtained with high yields (up to 95%) and high‐molecular weights (M_w～3–7×10⁵ g mol^?1). The glass transition temperatures of the ROMP polytricyclononenes with Me₃E‐groups decreased when E was changed from C to Si and then to Ge. It was shown that the polytricyclononene containing Me₃Si‐groups has the highest gas permeability while the polytricyclononene containing Me₃C‐substituents has the lowest gas permeability. In addition, the gas permeation parameters were estimated for ROMP Me₃Si‐ and Me₃Ge‐substituted polytricyclonona‐3,7‐dienes. So the influence of the second double bond in the monomer units on the permeability of the polymers obtained was studied. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 41395.     

Some Characteristic Features of Formation of Ceramics Based on Composite Powders SiC ― Si3N4 ― Si2N2O

We have studied the characteristic features of synthesis of composite powders SiC Si₃N₄ Si₂N₂O. We have investigated processes involving hot pressing of these powders without activating additives and a protective atmosphere. We consider the mechanical properties of ceramics obtained on the basis of these composite powders.     

Structuring and Mechanical Properties of Composite Ceramics SiC(C) ― Si3N4, Sintered under High Pressure

We have studied the kinetics of high-pressure sintering of a composite SiC(C) ― Si₃N₄ powder of a certain phase composition. We consider structuring and mechanical properties of the ceramics obtained on the basis of this powder.

     

Structuring and Mechanical Properties of Composite Ceramics SiC(C) ― Si3N4, Sintered under High Pressure

We have studied the kinetics of high-pressure sintering of a composite SiC(C) ― Si₃N₄ powder of a certain phase composition. We consider structuring and mechanical properties of the ceramics obtained on the basis of this powder.     

Differential transforms and circuit theory

The function and equation transformations are presented where the transfer to images is made by means of differentiation. The application of these differential transforms for the design of linear and non-linear circuits is also discussed.     

Evidence from molecular genetic and cytogenetic analyses that bone marrow histopathology is reliable in the diagnosis of chronic myeloproliferative disorders

The reliability of histopathological diagnosis in bone marrow specimens from patients with chronic myeloproliferative disorders (CMPD) was evaluated by correlating the histological findings with molecular genetic and cytogenetic analyses of the Ph1-translocation. A rearrangement of m-bcr was detected only in patients (28/30) diagnosed histologically as chronic myeloid leukemia (CML). This finding was supported by the presence of a Ph1-chromosome in 24/26 patients with CML examined. All the patients with other types of CMPD, including polycythemia vera (PV), primary thrombocythemia (PTH) and chronic megakaryocytic-granulocytic myelosis (CMGM), as well as those with unclassifiable CMPD (CMPD.UC) were Ph1-negative (n = 38). The histopathological discrimination of CML from Ph1-negative varieties of CMPD was also reliable for patients with myelofibrosis complicating CML, CMGM and CMPD.UC. The results demonstrate that bone marrow histopathology allows a reliable diagnosis of CML. This is in contrast with hematological data such as high platelet counts which show considerable overlapping in the various forms of CMPD.     

The computational study of the “inversion substitution” reactions CX3Br + O2 → CX3O2 + Br (X = H,F)

The kinetic parameters for the “inversion substitution” reactions of Br-containing fire suppressants CH₃Br and CF₃Br with molecular oxygen CX₃Br + O₂ → CX₃O₂ + Br (X = H, F) have been obtained on the basis of computational study carried out by quantum chemistry methods and transition state theory (TST). The DFT/B3LYP approach has been used to obtain molecular structures and vibrational frequencies and CCSD(T) method with additive corrections at MP2 and SODFT levels have been applied in order to calculate reaction enthalpies and activation barriers. Activation barrier for the substitution reaction CH₃Br + O₂ → CH₃O₂ + Br was found to be (53.3 kcal/mol) close to the endoergicity (51.2 kcal/mol) of bimolecular abstraction CH₃Br + O₂ → CH₂Br + HO₂ which means that this “inversion substitution” should be considered as a competing process in the oxidation initiation of bromine containing substances. The results of these calculations together with the earlier results have allowed us to build the correlation of Evans–Polanyi type between the activation barrier and reaction enthalpy for “inversion substitution” reactions CH₃X + O₂ → CH₃O₂ + X. For bromotrifluoromethane CF₃Br (Halon-1301) the barrier of “inversion substitution” was found to be of 86 kcal/mol that is higher by about 15 kcal/mol as compared with unimolecular decay CF₃Br → CF₃ + Br barrier. This makes negligible the role of bimolecular substitution reaction for kinetics of CF₃Br in oxygen environment. The TST calculations of the rate constants and their temperature dependence for the direct and reverse “inversion substitution” reactions have been carried out within the temperature interval of 273–2000 K.