Crystallographic report: Bis{µ‐[O‐cyclopentyl(4‐methoxyphenyl)dithiophosphonato]1κ:S,2κ:S‐[O‐cyclopentyl(4‐methoxyphenyl)dithiophosphonato]‐1κ2S,S′}dicadmium(II)

The centrosymmetric title compound, [Cd₂{CH₃OC₆H₄P(OC₅H₉)S₂}₄], features an eight‐membered [? Cd? S? P? S? ]₂ ring owing to the presence of bridging dithiolate ligands. Tetrahedral coordination geometries for cadmium are completed by chelating ligands. Copyright © 2004 John Wiley & Sons, Ltd.     

Polyselenide mit langkettigen Tetraalkylammoniumionen Die Kristallstruktur von Trimethyl-tetradecyl-ammonium-hexaselenid

Polyselenides with Long-chain Tetraalkylammonium Ions. Crystal Structure of Trimethyltetradecyl-ammonium Hexaselenide Na₂Se₂ and Na₂Se react with various tetraalkylammonium halides in ethanol and in presence of grey selenium and catalytic quantities of iodine forming different polyselenides Se_n^2? (n = 3, 5—9). In the solutions equilibria of polyselenides seem to occur; cooling of saturated solutions causes crystallization of polyselenides with a composition depending on the cation. Tri- and pentaselenide are dark green. The higher members form black crystals, all compounds are sensitive to oxygen. The i.r. spectra are reported. [(CH₃)₃N(CH₂)₁₃CH₃]₂Se₆ is characterized by a crystallographic structure determination with X-ray data: space group P2₁2₁2, Z = 4, a = 5043, b = 734.2, c = 600.3 pm (986 observed independent reflexions. R = 0.072). The compound consists of trimethyl tetradecylammonium ions and angular Se₆^2? chains of symmetry C₂ with Se? Se bond lengths of 227 and 235 pm.     

Effect of cold work on the dissolution kinetics in the precipitating Al-2 wt% Mg alloy

The fracture stress _f was taken to assess the mechanism of dissolution of the -phase in the Al-2 wt% Mg alloy. The role of pre-cold working the polycrystalline samples was investigated. The dissolution of the -phase was carried out at different temperatures. The relation between the fracture stress and the time of dissolution showed peaky curves. The rise of _f towards a maximum was attributed to the progressive dissolution of the precipitates. The position of the peak was found to shift towards lower times of dissolution with the increase of the dissolution temperature or the increase of the pre-cold work. Considering the peak position indicative of a certain degree of dissolution, equivalent times and temperatures of the dissolution mechanism were thus found and the activation energy was calculated. Pre-cold working the samples before the dissolution act decreased the activation energy responsible for the process from 1·95×10^–19 J to about 0·48× 10^–19 J. The initial drop in _f observed for heavily cold worked samples pointed towards the possible effect of excess vacancies created by cold work.The authors are really grateful for the enlightening discussions with Prof. R. Kamel.     

Microscale Thermophoresis and Molecular Modelling to Explore the Chelating Drug Transportation in the Milk to Infant

The microscale thermophoresis (MST) technique was utilized to investigate lactoferrin–drug interaction with the iron chelator, deferiprone, using label-free system. MST depends on the intrinsic fluorescence of one interacting partner. The results indicated a significant interaction between lactoferrin and deferiprone. The estimated binding constant for the lactoferrin–deferiprone interaction was 8.9 × 10⁻⁶ ± 1.6, SD, which is to be reported for the first time. Such significant binding between lactoferrin and deferiprone may indicate the potentiation of the drug secretion into a lactating mother’s milk. The technique showed a fast and simple approach to study protein–drug interaction while avoiding complicated labeling procedures. Moreover, the binding behavior of deferiprone within the binding sites of lactoferrin was investigated through molecular docking which reflected that deferiprone mediates strong hydrogen bonding with ARG121 and ASP297 in pocket 1 and forms H-bond and ionic interaction with ASN640 and ASP395, respectively, in pocket 2 of lactoferrin. Meanwhile, iron ions provide ionic interaction with deferiprone in both of the pockets. The molecular dynamic simulation further confirmed that the binding of deferiprone with lactoferrin brings conformational changes in lactoferrin that is more energetically stable. It also confirmed that deferiprone causes positive correlation motion in the interacting residues of both pockets, with strong negative correlation motion in the loop regions, and thus changes the dynamics of lactoferrin. The MM-GBSA based binding free energy calculation revealed that deferiprone exhibits ∆G TOTAL of −63,163 kcal/mol in pocket 1 and −63,073 kcal/mol in pocket 2 with complex receptor–ligand difference in pocket 1 and pocket 2 of −117.38 kcal/mol and −111.54 kcal/mol, respectively, which in turn suggests that deferiprone binds more strongly in the pocket 1. The free energy landscape of the lactoferrin–deferiprone complex also showed that this complex remains in a high energy state that confirms the strong binding of deferiprone with the lactoferrin. The current research concluded that iron-chelating drugs (deferiprone) can be transported from the mother to the infant in the milk because of the strong attachment with the lactoferrin active pockets.     

Time delay matrix at the spectrum edge and the minimal chaotic cavities

Self-interstitial interactions causing volume expansion in bcc Fe are studied through an idealized microstructure evolution model in which only self-interstial atoms (SIAs) are inserted. Using a combination of non-equilibrium molecular dynamics simulations and a metadynamics algorithm, meta-stable SIA clusters are observed to nucleate and grow into dislocation loops or localized amorphous phases, both contributing to swelling behavior persisting well beyond the atomistic time scale. A non-monotonic local density variation with dose rate is found and attributed to competing evolutions of different defective structures.     

An Incompressible Fluid in a Weakly Deformable Shell. Part I: Analysis of the Model

We consider the flow of a viscous incompressible fluid in a pipe when the boundary is a deformable shell of Naghdi type. We prove that the corresponding system of partial differential equations has a solution when the deformation of the shell is smooth and small enough. We propose an algorithm that uncouples the unknowns and prove its convergence.     

Analysis of anharmonic and thermoelastic properties of non-centrosymmetric crystals

In the present paper an analytical potential form is used for overlap repulsive energy, derived by Harrison from quantum mechanical considerations, along with the composite effect of three-body forces and intersublattice displacement. The short-range overlap parameters in Harrison's potential form have direct correlation with the valence state energies for outermost electrons. The potential model is applied to calculate the third and fourth order elastic constants, first and second pressure derivatives of second order elastic constants, Grüneisen parameter and its volume dependence, Anderson parameter, and thermal expansion coefficient for three non-centrosymmetric crystals, viz. CaF₂, SrF₂ and BaF₂. The calculated values of various physical quantities are found to be in good agreement with experimental data.The authors are grateful to Dr. Mansour Khalef, the Head of Physics Department, TNRC, Tajura (Tripoli) for the facilities and encouragements.     

Commutativity theorems for s-unital rings with constraints on commutators

Let R be an associative s-unital ring with the polynomial identity \( y^{s}[x^{n},y]=\pm [x,y^{m}]x^t\) or \( y^{s}[x^{n},y]=\pm x^{t}[x,y^{m}]\) , where m, n, s and t are given non-negative integers such that m > 0 or n > 0 and m ≠ n if s = m ? 1 and t = n ? 1. Using similar methods as in our recent papers [1] and [2], we prove here the commutativity of R for various values of m, n, s and t, under appropriate constraints on torsion of commutators.     

Generating Multidirectional Variable Hidden Attractors via Newly Commensurate and Incommensurate Non-Equilibrium Fractional-Order Chaotic Systems

This article investigates a non-equilibrium chaotic system in view of commensurate and incommensurate fractional orders and with only one signum function. By varying some values of the fractional-order derivative together with some parameter values of the proposed system, different dynamical behaviors of the system are explored and discussed via several numerical simulations. This system displays complex hidden dynamics such as inversion property, chaotic bursting oscillation, multistabilty, and coexisting attractors. Besides, by means of adapting certain controlled constants, it is shown that this system possesses a three-variable offset boosting system. In conformity with the performed simulations, it also turns out that the resultant hidden attractors can be distributively ordered in a grid of three dimensions, a lattice of two dimensions, a line of one dimension, and even arbitrariness in the phase space. Through considering the Caputo fractional-order operator in all performed simulations, phase portraits in two- and three-dimensional projections, Lyapunov exponents, and the bifurcation diagrams are numerically reported in this work as beneficial exit results.