Analysis of Li<Superscript>+</Superscript> cation migration paths in oxygen-containing compounds

Novel method for the studying of voids and channels in crystal structures is developed on the basis of the TOPOS structure-topology software. The method is using the Voronoi-Dirichlet crystal space partition. All ternary and quaternary lithium-containing inorganic compounds whose structure has been studied (822 compounds of the Li _a X _b O _z composition and 1349 compounds of the Li _a X1 _b X2 _c O _z composition, where X, X1, and X2 is any chemical element) are analyzed for the first time. The dimensionality of systems of the channels capable of transporting lithium ions is revealed. For all compounds, the migration patterns are constructed, which characterize systems of the conductance channels with the dimensionality 1, 2, and 3; the theoretically calculated coordinates of lithium atom positions in the voids’ centers agree well (accurate within 0.06 nm) with the known structure data. It is found, that 275 compounds have infinite channel system. Of this sampling, 249 compounds (125 structural types) have been described as solid electrolytes; the rest (26 compounds) can be thought of as potential ionic conductors with one-dimensional (6 types), two-dimensional (2 types), or three-dimensional (18 types) conductance.     

Cluster self-organization of Li-and TR-containing germanate systems: Suprapolyhedral precursors and self-assembly of LiScGeO4 and LiHo3(GeO4)2F2 crystal structures

The combinatorial and topologic analysis (the TOPOS 4.0 program package, the coordination sequences method) is carried out for the crystal structures of the orthogermanates Li^[6]Sc^[6]Ge^[4]O₄ (the olivine type, space group Pnuma) and Li^[6]Ho^[8]Ho ₂ ^[7] (GeO₄)₂F₂ (space group I2/c). The same type of 2D TR,Ge-net with the Schläfli index of 3⁴4² + 3²4² and the site ratio of TR: Ge = 1: 1 is discovered for both structures. Four-polyhedral ring precursor clusters (TR)₂T₂ are identified using the two-color decomposition of structural graphs. All the clusters have a symmetry center; they differ in the types of TR polyhedra (ScO₆ and HoO₆F), which are linked through GeO₄ orthotetrahedra into a ring. The Li atoms reside above and under the centers of the clusters. The Li₂(TR)₂T₂ clusters determine the formation of crystal-forming clusters of a higher level by means of matrix self-assembly. The coordination number of the precursor clusters in the 2D net is six, which is the highest possible value.     

On the self-organization of atomic magnetic moments after application of an electric field

An attempt is made to reveal the self-organization of atomic magnetic moments in rare-earth ferrimagnets of the TbFe₂ type, an effect reported on in the works of S.K. Godovikov. A careful experimental study and a critical analysis of the data reported in his publications suggest that there are no grounds to maintain that this phenomenon exists.     

The second torsional state of acetic acid

We have fitted to within experimental accuracy a data set for acetic acid CH₃COOH consisting of 2103 v_t=0, 1111 v_t=1 and 634 v_t=2 microwave lines, using the so-called “rho axis method” and a model extended to include perturbation terms through eighth order. The previously published 2109 v_t=0 and 409 v_t=1 microwave lines have been extended by new measurements from Kharkov. The final fit requires only 62 parameters to achieve a unitless weighted standard deviation for the whole fit of 0.85 for a total of 3848 lines and includes transitions with J27 (15) and |K_a|13 (8) for the v_t=2 A (E)-species, respectively. This result represents a significant improvement over our previous fit which was dominated by v_t=0 transitions. A calculation of the linestrengths of torsion–rotation transitions is also provided.     

Biological activity of detonation nanodiamond and prospects in its medical and biological applications

The present review summarizes and analyzes recent advances in the field of medical and biological applications of detonation nanodiamond and, on this basis, considers most promising ways of creation of anticancer and antimicrobial drugs, diagnostic agents, and nanocompositions for orthopedic surgery. In addition, progress in the surface chemistry of detonation nanodiamond is discussed and problems related to purposeful surface modification with a view to obtain detonation nanodiamond with desired properties ensuring their successful application in biology and medicine are considered.     

Formation of zones of an inverse energy cascade in an axisymmetric jet

The results of investigation into the mechanism of formation of an inverse turbulence energy cascade in an axially symmetric submerged jet based on numerical modeling by the large eddy simulation. The flow structure is calculated using two models of subgrid turbulence in a broad range of Reynolds numbers with the imposed external harmonic low-amplitude perturbation and swirling. Calculations showed that upon imposing swirling, the effect of formation of the inverse cascade is suppressed, while upon imposing the external low-amplitude harmonic perturbations corresponding to the frequency of highest perceptivity, it is enhanced. We can assume that the regions with the inverse turbulence energy flow are formed there where the dynamics of large quasi-2D structures is determined by the mechanisms of combining eddies and involvement processes, while the tension mechanism of vortex tubes is suppressed. It is shown that the balance of these mechanisms can be controlled by means of imposition of low-amplitude harmonic perturbations.     

Scaling Behavior of Spectra of Protons,Deuterons, and Tritons Produced with High Transverse Momenta in pA and 12CA Collisions

JETP Letters - The first data on the yield of the lightest nuclear fragments (protons p, deuterons d, and tritons t) with high transverse momenta pT at an angle of 40° in the laboratory...     

Theory of cluster self-organization for crystal-forming systems: A model of transition from disodered to ordered systems

The current state of ideas concerning the self-organization of crystal-forming systems where long-range order spontaneously appears in the arrangement of nanolevel structural units of any nature (micro- and macromolecules or atomic clusters) that initially existed in a dynamic state as a chaotic mixture is considered. Three partially overlapping stages of self-organization of a system accepted in physical models of “order-disorder” kinetic transitions are matched to those used in supramolecular chemistry. An algorithmically constructed model of transition from disordered to hierarchically ordered systems is considered. The geometrical and topological modeling of density fluctuations of n-atomic species (clusters) An in a crystal-forming medium is carried out. A specific set of An clusters with block-diagonal connectivity matrices is recognized. These types of clusters (S ₃⁰), having “sectional” or “hierarchic” partition, are defined as precursors of crystal structures that are capable of evolving most rapidly to give rise to a long-range order in structures. For an S ₃⁰ ring cluster shaped as a triangle, geometrical and topological modeling is carried out for all of the eight topologically and symmetrically possible types of S ₃¹ primary chains built of S ₃⁰ using theory of one-dimensional symmetry groups. Thirty three structural variants of morphologically and topologically different types of S ₃² micronets described by two-dimensional groups of symmetry are considered. Algorithms are presented for combinatorial and topological analysis to search for precursor clusters and restore a three-dimensional net of covalent and noncovalent bonds in a crystal structure by the matrix (cluster) self-assembly mechanism. The model advanced is universal. Examples of self-assembly of a series of cluster-assembled structures of AB₂ alloys of the unique Friauf-Laves family (which counts in 1400 of binary and ternary compounds) are given: for MgCu₂ (cF24) (with its superstructures of ZrCu ₅ and MgSnCu₄ types), MgZn₂ (hP12), and MgNi₂ (hP24) (from AB₂ or A₂B + B₃ three-atom clusters); for ZrZn₂₂ icosahedral structures (from a suprapolyhedral cluster built of a ZrZn₁₆ Friauf polyhedron and two ZnZn₁₂ icosahedra); NaCd₂ (from one A cluster with 61 atoms and two B clusters with 63 atoms); and for a bimolecular compound C₇₈H₃₀ (which is formed of fullerene C₆₀ and a C₂₈H₃₀ molecule). The scenario of formation of self-curving nets with icosahedral symmetry is considered: to form a B₁₂ icosahedron from two isomers with n = 3, a C₂₀ dodecahedron from two isomers with n = 5, and C₆₀ fullerene from pentagonal clusters with n = 5.