Investigations of phase relations in the system CaO?Na2O?K2O?P2O5

The lattice constants of the compound Ca₂NaK(PO₄)₂ have been studied at room temperature using an X-ray powder diffractometer and also in the temperature range from 20 up to 1000 °C by Guinier-Lenné-technology. A hexagonal lattice with the parameters a₀ = 5.4367 Å and c₀ = 7.3125 Å and a cell volume of 187.18 ų has been determined for the high temperature phase, existing from 670 °C upward. At temperatures below 670 °C a superlattice structure is formed by tripling the axis a, a ′, and c so that it results in a hexagonal superlattice structure cell with the lattice constants of a₀ = 16.311 Å and c₀ = 21.939 Å and a cell volume of 5054 ų.     

Recognition of Dimethylarginine Analogues by Tandem Tudor Domain Protein Spindlin1

Epigenetic readout of the combinatorial posttranslational modification comprised of trimethyllysine and asymmetric dimethylarginine (H3K4me3R8me2a) takes place via biomolecular recognition of tandem Tudor-domain-containing protein Spindlin1. Through comparative thermodynamic data and molecular dynamics simulations, we sought to explore the binding scope of asymmetric dimethylarginine mimics by Spindlin1. Herein, we provide evidence that the biomolecular recognition of H3K4me2R8me2a is not significantly affected when R8me2a is replaced by dimethylarginine analogues, implying that the binding of K4me3 provides the major binding contribution. High-energy water molecules inside both aromatic cages of the ligand binding sites contribute to the reader–histone association upon displacement by histone peptide, with the K4me3 hydration site being lower in free energy due to a flip of Trp151.     

Estimation of the debye temperature of diamond-like semiconducting compounds from bulk modul and microhardness

The reliability of estimation of Debye temperature θ_D evaluated from bulk modul and microhardness is proved for semiconductors with diamond, sphalerite, and chalcopyrite structure. The known linear relations available from the literature do not yield a reasonable agreement between experimental and calculated Debye temperatures. As in the case of the Lindemann rule a better approximation is obtained by use of a more general relation θ_D = a₁x + a₂. The constants a₁ and a₂ are calculated for the substances under consideration. Unknown Debye temperatures are calculated.     

Fluctuation mechanism of normal crystal growth during solidification of binary metallic melts

A recently published theory on the solidification of a one-component melt has been extended to the more complex case of binary systems. The theory is based on the model of a two-phase transitional zone existing between the crystalline phase and the melt. The concentration of solid state atoms within each mono-atomic layer of the transitional zone are assumed to fluctuate due to thermal fluctuations. A crystal growth law has been derived expressing the crystallization velocity in terms of probability functions describing these concentrations fluctuations. When certain restricting conditions concerning the atomic interaction energies within the transitional zone and the distribution of the atoms among the solid and liquid phases at supercooling are fulfilled the crystal growth law attains a simple form predicting for small supercoolings a growth rate proportional to supercooling (linear growth law), roughly proportional to physical parameter θ_AA, and with a weak dependence on another parameter Δ.     

X-ray determination of mean square amplitudes of lattice oscillations in compounds with ZnS structure

A general method of determination of the mean square amplitudes of lattice oscillations (MSA) for crystals with sphalerite structure is described and applied to InP. The linearity of suitable functions of the measured integral BRAGG intensities of sin² θ/λ² is used for the verification of the parameters selected for the correction of extinction and DTS. In this way the accuracy of the results is increased. The MSAs of the InP-sublattices are evaluated. According to theoretical expectations the MSAs of the P-sublattice are larger because of the greater contributions of optical phonons.     

Structure of the OD-disordered 2-Hydroxy-4-methoxy-2H-1,4-benzoxazin-3-one,C9H9NO4

The X-ray diagrams of the title compound show pronounced maxima on diffuse streaks parallel c* and unusual extinctions. The intensity distribution is compatible with the assumption of a disordered (OD) structure consisting of one kind of layers. The structure contains ordered domains with the crystal data: monoelinic, space group P 2₁/a, lattice parameters a = 15.910(5), b = 8.365(4), c = 15.747(5) Å, β = 120.34(6)°, V = 1809 ų, Z = 8, M_r = 195.1, D_x = 1.432 Mg m⁻³, μ(MoKα) = 0.36 mm⁻¹, final R = 0.129 for 859 observed reflections. The asymmetric unit is constituted of two crystallographically independent molecules related by a pseudo glide plane. The crystal used for X-ray analysis proved to be twinned.     

Optimization of Biocompatibility for a Hydrophilic Biological Molecule Encapsulation System

Despite considerable advances in recent years, challenges in delivery and storage of biological drugs persist and may delay or prohibit their clinical application. Though nanoparticle-based approaches for small molecule drug encapsulation are mature, encapsulation of proteins remains problematic due to destabilization of the protein. Reverse micelles composed of decylmonoacyl glycerol (10MAG) and lauryldimethylamino-N-oxide (LDAO) in low-viscosity alkanes have been shown to preserve the structure and stability of a wide range of biological macromolecules. Here, we present a first step on developing this system as a future platform for storage and delivery of biological drugs by replacing the non-biocompatible alkane solvent with solvents currently used in small molecule delivery systems. Using a novel screening approach, we performed a comprehensive evaluation of the 10MAG/LDAO system using two preparation methods across seven biocompatible solvents with analysis of toxicity and encapsulation efficiency for each solvent. By using an inexpensive hydrophilic small molecule to test a wide range of conditions, we identify optimal solvent properties for further development. We validate the predictions from this screen with preliminary protein encapsulation tests. The insight provided lays the foundation for further development of this system toward long-term room-temperature storage of biologics or toward water-in-oil-in-water biologic delivery systems.     

Ultrasonic characterization of shrinkage microporosity in aluminum castings

Shrinkage microporosity in cast aluminum was characterized utilizing the frequency dependence of ultrasonic attenuation caused by scattering from the pores. Measurements were made with the plate specimen immersed in water, and, by using a focused transducer, spatial resolution of about 2 mm was obtained. An accurate measure of attenuation was obtained by comparing the specimen’s ultrasonic signal with that from a pore-free reference specimen. Although the attenuation could be fitted using a single spherical pore size, better fits were obtained by assuming a lognormal distribution of spheres. Pore volume fraction inferred from the lognormal fits overestimates the actual volume fraction, determined from density measurements, by the same factor for all volume fractions. The actual volume fraction is overestimated by more than 100%, due to the complicated, nonspherical pore shapes, and must be taken into account to obtain accurate values of porosity. The strong correlation (r²=0.97) between ultrasonic and density-derived volume fractions permits reliable, nondestructive laboratory measurements of porosity.