Ultrasonic study of solid-phase amorphization and polyamorphism in an H2O-D2O (1: 1) solid solution

The elastic moduli and volume of H₂O-D₂O (1: 1) isotopically mixed ice (solid solution) have been studied at the solid-phase amorphization of normal 1h ice under compression at a temperature of 77 K and at the transition from high-density amorphous ice to low-density amorphous ice with subsequent successive crystallization to cubic (1c) and hexagonal (1h) ice at isobaric (0.05 GPa) heating. Comparison of the results with the respective data for H₂O and D₂O ices indicates that the observed concentration (in the isotopic composition) dependences of the elastic moduli and their derivatives for different phases of ice at isotopic hydrogen substitution in the H₂O, H₂O-D₂O (1: 1), and D₂O chain can be both monotonic and significantly nonmonotonic.     

Integrated 3D-QSAR,molecular docking,and molecular dynamics simulation studies on 1,2,3-triazole based derivatives for designing new acetylcholinesterase inhibitors

Alzheimer’s disease (AD) is a multifactorial and polygenic disease. It is the most prevalent reason for dementia in the aging population. A dataset of twenty-six 1,2,3-triazole-based derivatives previously synthetized and evaluated for acetylcholinesterase inhibitory activity were subjected to the three-dimensional quantitative structure-activity relationship (3D-QSAR) study. Good predictability was achieved for comparative molecular field analysis (CoMFA) (Q² = 0.604, R² = 0.863, r_ext² = 0.701) and comparative molecular similarity indices analysis (CoMSIA) (Q² = 0.606, R² = 0.854, r_ext² = 0.647). The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of acetylcholinesterase of this class. Based on these findings, a new series of 1,2,3-triazole based derivatives were designed, among which compound A1 with the highest predictive activity was subjected to detailed molecular docking and compared to the most active compound. The selected compounds were further subjected to 20 ns molecular dynamics (MD) simulations to study the comparative conformation dynamics of the protein after ligand binding, revealing promising results for the designed molecule. Therefore, this study could provide worthy guidance for further experimental analysis of highly effective acetylcholinesterase inhibitors.     

Structural and magnetic characterisation of the perovskite oxides La0.7Ca0.3−x Na x MnO3

X-ray powder diffraction (XRD) and magnetic measurements were performed in order to investigate the effect of Na⁺ ion substitution for Ca²⁺ ions on the crystallographic structure, the character of magnetic ordering, and the effect of transition temperature in La_0.7Ca_0.3−x Na _x MnO₃ manganites series (0 ⩽ × ⩽ 0.2). All samples crystallise in an orthorhombic structure with the Pnma space group. We have found a strong dependence of structural and magnetic properties on the cation-size disorder parameter σ ². The temperature dependence of magnetization of all samples obeys the Bloch T ^3/2 law. The values of the spin wave constant at low temperature B increase with the increase of x and the Curie temperature decreases. It is concluded that the substitution of Ca by Na⁺ ions causes a decrease in total exchange integral Aof the samples.      

Magnetic properties of a ferrimagnetic core/shell nanocube Ising model: A Monte Carlo simulation study

Monte Carlo simulation has been used to study the magnetic properties and hysteresis loops of a single nanocube, consisting of a ferromagnetic core of spin- surrounded by a ferromagnetic shell of spin-1 with antiferromagnetic interface coupling. We find a number of characteristic phenomena. In particular, the effects of the shell coupling and the interface coupling on both the compensation temperature and the magnetization profiles are investigated. The effects of the interface coupling on the hysteresis loops are also examined.     

Disordering in Pyridine at High Pressures

JETP Letters - Pyridine has recently attracted significant attention because of its polymorphism and capability to form polymerized hydrocarbons at high pressures that have great technological...     

Monte Carlo study of the spin-1 Blume–Capel Ising film

Using Monte Carlo simulations with the Metropolis algorithm, we have studied the influence of crystal-field interaction on the critical behavior of magnetic spin-1 Ising film on a cubic lattice structure. The phase diagrams in the (_kBTc/J,R=_Js/J)$(k_{\mathrm{B}}{T}_{\mathrm{c}}/J,R=J_{\mathrm{s}}/J)$ plane are obtained for different values of the crystal-field interaction. We found that the special point _Rsp(_Rc)$R_{\mathrm{sp}}(R_{\mathrm{c}})$, at which the critical temperature is independent of the film thickness N, is independent of the crystal-field interaction and that the system may exhibit a tricritical behavior.     

Crystallinity and fluorine substitution effects on the proton conductivity of porous hydroxyapatites

Porous calcium hydroxyapatite (p-HAp) was prepared by wet chemical methods. The poorly crystalline structure and the high surface specific area (235 m²/g) of this hydroxyapatite have effects on the variation of the electrical properties. Good linearity of logarithm of conductivity versus the relative humidity in the range from 19% to 88% (RH) was observed using the complex impedance spectroscopy. The proton conduction was affected by the relative humidity related to H₂O adsorption on the material surfaces. The fluorine substitution in p-HAp also modifies the crystalline and the proton conduction properties.     

Application of Spline Functions to Systems of Volterra Integral Equations of the First and Second Kinds

Continuous approximations to the solution of systems of Volterraintegral equations of the first and second kinds are soughtby methods using spline functions of degree m, deficiency-(k—1),i.e. in C^m—k, and a fixed quadrature rule of degree p-1,p m-1. The resulting method is called an (m, k)-method. Thestability behaviour of the (m, 1)- and the (m, m)-method isstudied for arbitrarily finite m. Also studied is the stabilityof the (m, m-1)-method for second-kind systems. Convergenceresults and asymptotic formulae for the discretization errorare obtained.