Structural variations and hydrogen storage properties of Ca5Si3 with Cr5B3-type structure

The structure and phase variation of Ca₅Si₃ upon hydrogenation were systematically investigated using combined neutron powder diffraction (NPD), neutron vibrational spectroscopy (NVS), and first-principles calculations. The hydrogen absorption equilibrium was first attained with formation of Ca₅Si₃H(D)_0.53 (I4/mcm) with H exclusively located in Ca₄-tetrahedral sites. More hydrogen absorbed into the system under higher pressure leads to dissociations into CaH₂ (an amorphous hydride at higher pressures) and CaSi. The hydrogen-induced formation of an amorphous phase under higher pressures is very unusual in Cr₅B₃-type compounds and the observed formation of CaH₂ upon hydrogen absorption confirmed the proposed composition equilibrium between A₅Tt₃ (A = Ca, Sr; Tt = Si, Ge, Sn) and AH₂.     

A survey on curvatures of Hessian manifolds

This paper deals with the relationship of curvatures between Hessian and Riemannian manifolds. By making use of the methods of Shima [Shima H. Hessian manifolds of constant Hessian sectional curvature. J Math Soc Jpn 1995;47(4):735–53] we investigate a new approach to the curvatures of a manifold. Finally, some results are mentioned in the concluding remarks.     

Reciprocity between the cerebellum and the cerebral cortex: Nonlinear dynamics in microscopic modules for generating voluntary motor commands

The cerebellum and basal ganglia are reciprocally connected with the cerebral cortex, forming many loops that function as distributed processing modules. Here we present a detailed model of one microscopic loop between the motor cortex and the cerebellum, and we show how small arrays of these microscopic loops (CB modules) can be used to generate biologically plausible motor commands for controlling movement. A fundamental feature of CB modules is the presence of positive feedback loops between the cerebellar nucleus and the motor cortex. We use nonlinear dynamics to model one microscopic loop and to investigate its bistable properties. Simulations demonstrate an ability to program a motor command well in advance of command generation and an ability to vary command duration. However, control of command intensity is minimal, which could interfere with the control of movement velocity. To assess these hypotheses, we use a minimal nonlinear model of the neuromuscular (NM) system that translates motor commands into actual movements. Simulations of the combined CB‐NM modular model indicate that movement duration is readily controlled, whereas velocity is poorly controlled. We then explore how an array of eight CB‐NM modules can be used to control the direction and endpoint of a planar movement. In actuality, thousands of such microscopic loops function together as an array of adjustable pattern generators for programming and regulating the composite motor commands that control limb movements. We discuss the biological plausibility and limitations of the model. We also discuss ways in which an agent‐based representation can take advantage of the modularity in order to model this complex system. © 2008 Wiley Periodicals, Inc. Complexity, 2008     

Collisional damping of giant monopole and quadrupole resonances

Collisional damping widths of giant monopole and quadrupole excitations for ¹²⁰Sn and ²⁰⁸Pb at zero and finite temperatures are calculated within Thomas-Fermi approximation by employing the microscopic in-medium cross-sections of Li and Machleidt and the phenomenological Skyrme and Gogny forces, and are compared with each other. The results for the collisional widths of giant monopole and quadrupole vibrations at zero temperature as a function of the mass number show that the collisional damping of giant monopole vibrations accounts for about 30 - 40% of the observed widths at zero temperature, while for giant quadrupole vibrations it accounts for only 20 - 30% of the observed widths at zero temperature. Received: 9 January 2001 / Accepted: 29 March 2001     

Novel thiazole‐piperazine derivatives as potential cholinesterase inhibitors

Dementia is a cognitive disorder mostly associated with Alzheimer's disease (AD) in addition to being seen in many other diseases of the central nervous system (CNS). The limited number of drugs is not sufficient to provide adequate improvement to increase the quality of life of patients suffering from this symptom; therefore, all treatment options should be evaluated in detail. In this study, new molecules, [2‐(4‐(2/3/4‐substituted phenyl)piperazin‐1‐yl)‐4‐phenylthiazol‐5‐yl][3/4‐substituted phenyl]methanone derivatives ( 1‐44 ), were obtained and analyzed in terms of their anticholinesterase activities. Kinetic mode and molecular interactions were also evaluated. An enzyme inhibition study was undertaken on acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) using the Ellman method. Maestro program was used in molecular modeling studies. Forty‐four compounds were evaluated on AChE and BChE enzymes at 10^?3 and 10^?4 concentrations. The inhibition concentrations were calculated as 0.268μM to 2.104μM for six compounds ( 4 , 5 , 16 , 27 , 37 , and 38 ) on AChE. Compound 5 including the 4‐methoxy substituent (IC₅₀: 0.268μM) and compound 38 containing the 4‐methoxy and 3‐methyl substituents (IC₅₀: 0.286μM) showed the highest AChE inhibitory activity. They were further examined in terms of hydrogen bonding with Arg296 and Ar‐Ar interaction with Trp286. The activity of compound 5 was also assessed in mixed‐type kinetic mode.     

Labeling of acetaminophen with I-131 and biodistribution in rats

The aim of the present study was to label acetaminophen (APAP) with I-131 and to determine its radiopharmaceutical potential in rats. Acetaminophen was labeled with I-131 using the iodogen method. The radiochemical purity of (131)I-APAP was determined by RTLC and paper electrophoresis. The labeling yield was 94 +/- 4%. The biodistribution studies of the labeled compound (specific activity; 56.60 GBq/mmol) were performed in male Albino Wistar rats. The uptake of (131)I-APAP in some organs were determined at different time after injection to the rats. The radioactivity in each organ was counted and the percentage of injected activity per gram of tissue weight (%ID/g) for each organ and blood was calculated. (131)I-APAP uptake in the lung, liver, kidneys, pancreas, blood, stomach and some brain region, were observed. Thus, (131)I-APAP may be radiopharmaceutical for the imaging of the brain.     

A multiple exp-function method for the three model equations of shallow water waves

Nonlinear Dynamics - In this study, we consider three model equations of shallow water waves. Shallow water equations model the propagation of strongly nonlinear waves up to breaking and run-up in...     

Calculated pre-exponential factors and energetics for adatom hopping on terraces and steps of Cu(1 0 0) and Cu(1 1 0)

We have calculated the vibrational dynamics and thermodynamics for Cu adatom hopping on terraces and near step edges on Cu(1 0 0) and Cu(1 1 0), using the embedded atom method for the interatomic potential. The local vibrational densities of states were calculated using real space Green’s function formalism and the thermodynamical functions were evaluated in the harmonic approximation. The calculated diffusion energy barriers for six specific local environments on Cu(1 0 0) agree well with experimental and previous theoretical results. Contribution of vibrational entropy to the change in the free energy of the system as the adatom moves from the equilibrium configuration (hollow site) to the saddle point, is found to be as much as 55 meV (144 meV) at 300 K (600 K). The prefactors for all 13 cases are found to be of the order of 10⁻³ cm²/s, almost independent of temperature, and the respective activation energy barriers.     

Minimum-Volume Enclosing Ellipsoids and Core Sets

We study the problem of computing a (1+ε)-approximation to the minimum-volume enclosing ellipsoid of a given point set . Based on a simple, initial volume approximation method, we propose a modification of the Khachiyan first-order algorithm. Our analysis leads to a slightly improved complexity bound of operations for . As a byproduct, our algorithm returns a core set with the property that the minimum-volume enclosing ellipsoid of provides a good approximation to that of . Furthermore, the size of depends on only the dimension d and ε, but not on the number of points n. In particular, our results imply that for .We thank the Associate Editor and an anonymous referee for handling our paper efficiently and for helpful comments and suggestions.This author was supported in part by NSF through Grant CCR-0098172.This author was supported in part by NSF through CAREER Grant DMI-0237415.     

Electron spin resonance studies of ziegler-natta-type catalysts. The complex derived from dichlorobis (η-cyclopentadienyl) vanadium (Cp2VCl2) with ethylaluminium sesquichloride to polymerize ethylene

The reaction between Cp₂VCl₂ (Cp = η-cyclopentadienyl) in CH₂Cl₂ and Et₃Al₂Cl₃ or Et₂AlCl in η-heptane yields three paramagentic species giving the ESR parameters a_γ = 4.11 mT, g = 1.991 (I); a_γ = 7.46 mT, g = 1.982 (II); a_γ = 7.398 mT, g = 1.985 (III). Ethylene was polymerized using these catalysts; the solution was examined by the electron spin resonance technique before the polymerization and during the course of the reaction. The catalyst activity decayed quickly, and the mechanism of the reaction is discussed.