Relationship between the Porous Structure Hierarchy and the Physical and Mechanical Properties of Calcium Phosphate Drug Carriers

Russian Physics Journal - A relationship between the structural-morphological and physical-mechanical properties of macro-porous calcium phosphate (CaP) coatings on the surface of titanium implants...     

Spontaneous symmetry breaking during the switching of a buckled graphene membrane

Switching between the states of a buckled graphene membrane for non-volatile memory applications has been studied. The structure of a zigzag graphene strip bent by a force applied to the central region has been investigated by means of the density functional theory with the use of a B3LYP/6-31G approximation. The initial state of the buckled graphene membrane has the geometry of a segment of a half of a (20,0) carbon nanotube with a length of 5 hexagons. The force has been simulated by sequential displacement of the central atoms of the strip toward the fixed edges of the structure. The dependences of the deformation energy and internal forces on the positions of central atoms have been found. Spontaneous breaking of the membrane symmetry decreasing the energy threshold between the states has been discovered.     

Formation of Structural,Physical and Adhesion Properties in Calcium-Phosphate Biocoatings in the Course of Microarc Oxidation Using Fe–Cu Nanocomposite Particles

Russian Physics Journal - A method for modification of calcium-phosphate coatings, formed by microarc oxidation, with Fe–Cu nanocomposite bicomponent particles is proposed. The effect of...     

STRUCTURE AND COMPOSITION OF [(nacnac)MnCl]2 (nacnac = HC(C(Me)N(2.6-i-Pr2C6H3))2) PRODUCTS REDUCED BY POTASSIUM-INTERCALATED GRAPHITE IN TOLUENE AND BENZENE

Journal of Structural Chemistry - The reduction of [(nacnac)MnCl]2 (1) (nacnac = HC(C(Me)N(2.6-i-Pr2C6H3))2) by potassium intercalated graphite KC8 in toluene and benzene is...     

Ab initio study of dielectric response of rippled graphene

Ab initio calculations of dielectric function and electron energy loss (EEL) function of periodically rippled armchair-edged graphene were performed in the framework of the random-phase approximation. The bending of graphene was found to remove restrictions on the electron transitions being forbidden in the flat graphene for certain light polarization. As a result, new peaks appear in the optical absorption spectrum and EEL spectrum of rippled graphene. Energy position, intensity, and width of the peaks are sensitive to the height of out-of-plane graphene bending that can be used in construction of graphene-based materials with variable transparency window.     

Localization of π‐electron density in twisted bilayer graphene

In bilayer graphene, mutual rotation of layers has strong effect on the electronic structure. We theoretically study the distribution of electron density in twisted bilayer graphene with the rotation angle of 21.8° and find that regions with AA‐like and AB‐like stacking patterns separately contribute to the interlayer low‐energy van Hove singularities. In order to investigate the peculiarities of interlayer coupling, the charge density map between the layers is examined. The presented results reveal localization of π‐electrons between carbon atoms belonging to different graphene layers when they have AA‐like stacking environment, while the interlayer coupling is stronger within AB‐stacked regions.

Charge density map for bilayer graphene with a layer twist of 21.8° (interlayer region).     

Organosilicon Amine Gels Based on 3-Aminopropyltriethoxysilane, Cobalt(II) or Chromium(III) Clorides, and Triethoxysilane

Organosilicon gels [Co(NH₂R²)₂Cl₂] and [Cr(NH₂R²)₃Cl₃], containing a diaminodichloride complex of cobalt(II) and triaminotrichloride complex of chromium(III) (R² = CH₂CH₂CH₂SiO(OEt)), were synthesized by the hydrolysis of complexes [Co(NH₂R¹)₂Cl₂] (I) and [Cr(NH₂R¹)₃Cl₃] (II) incorporating peripheral triethoxysilyl groups (R¹ = CH₂CH₂CH₂Si(OEt)₃). The coprecipitated [Co(NH₂R²)₂Cl₂] · 4NH₂R³, [Cr(NH₂R²)₃Cl₃] · 6NH₂R³, [Co(NH₂R²)₂Cl₂] · 2SiO₂, and [Cr(NH₂R²)₃Cl₃] ·xSiO₂ · (3 – x)SiHO_1.5 (R³ = CH₂CH₂CH₂SiO_1.5) gels were obtained by cohydrolysis of complexes I and II with 3-aminopropyltriethoxysilane or triethoxysilane. Interaction with SiH(OEt)₃ is accompanied by the decomposition of silicon hydride groups and the formation of tetraethoxysilane derivatives. The heating of dry gels in a flow of argon or oxygen to 600° results in the formation of amorphous silica having a specific surface area 2–467 m²/g and containing crystalline metals, their chlorides, oxides, silicates, or carbides.     

Mirror‐Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide

Programs of drug discovery generally exploit one enantiomer of a chiral compound for lead development following the principle that enantiomer recognition is central to biological specificity. However, chiral promiscuity has been identified for a number of enzyme families, which have shown that mirror‐image packing can enable opposite enantiomers to be accommodated in an enzyme's active site. Reported here is a series of crystallographic studies of complexes between an enzyme and a potent experimental herbicide whose chiral center forms an essential part of the inhibitor pharmacophore. Initial studies with a racemate at 1.85 Å resolution failed to identify the chirality of the bound inhibitor, however, by extending the resolution to 1.1 Å and by analyzing high‐resolution complexes with the enantiopure compounds, we determined that both enantiomers make equivalent pseudosymmetric interactions in the active site, thus mimicking an achiral reaction intermediate.     

Structural-Morphological and Adhesive Properties of Calcium-Phosphate Coatings Formed on a Magnesium Alloy by Microarc Oxidation in an Electrolyte Containing Disperse Particles

Russian Physics Journal - Common patterns of calcium-phosphate coating formation by the method of micro-arc oxidation (MAO) in the anodic potentiostatic mode on the Mg0.8Ca alloy surface in an...