Effect of the Berendsen thermostat on the dynamical properties of water

The effect of the Berendsen thermostat on the dynamical properties of bulk SPC/E water is tested by generating power spectra associated with fluctuations in various observables. The Berendsen thermostat is found to be very effective in preserving temporal correlations in fluctuations of tagged particle quantities over a very wide range of frequencies. Even correlations in fluctuations of global properties, such as the total potential energy, are well preserved for time periods shorter than the thermostat time constant. Deviations in dynamical behaviour from the microcanonical limit do not, however, always decrease smoothly with increasing values of the thermostat time constant, but may be somewhat larger for some intermediate values of τ_B, especially in the supercooled regime, which are similar to time scales for slow relaxation processes in bulk water.     

Mass transfer to blood flowing through arterial stenosis

The present investigation deals with a mathematical model representing the mass transfer to blood streaming through the arteries under stenotic condition. The mass transport refers to the movement of atherogenic molecules, that is, blood-borne components, such as oxygen and low-density lipoproteins from flowing blood into the arterial walls or vice versa. The blood flowing through the artery is treated to be Newtonian and the arterial wall is considered to be rigid having differently shaped stenoses in its lumen arising from various types of abnormal growth or plaque formation. The nonlinear unsteady pulsatile flow phenomenon unaffected by concentration-field of the macromolecules is governed by the Navier–Stokes equations together with the equation of continuity while that of mass transfer is controlled by the convection-diffusion equation. The governing equations of motion accompanied by appropriate choice of the boundary conditions are solved numerically by MAC(Marker and Cell) method and checked numerical stability with desired degree of accuracy. The quantitative analysis carried out finally includes the respective profiles of the flow-field and concentration along with their distributions over the entire arterial segment as well. The key factors like the wall shear stress and Sherwood number are also examined for further qualitative insight into the flow and mass transport phenomena through arterial stenosis. The present results show quite consistency with several existing results in the literature which substantiate sufficiently to validate the applicability of the model under consideration.      

An Alumina Based 99Mo–99mTc Generator to Produce 99mTc in Organic Medium Suitable for Industrial Radiotracer Applications

An industrial chromatographic ⁹⁹Mo–^99mTc generator has been developed with the aid of chromatographic alumina to obtain ^99mTc in a non-aqueous medium. This generator system takes advantage of tributyl phosphate to extract ^99mTc selectively with appreciable yield and in high radiochemical and radionuclidic purity. This facile, versatile and efficient approach provides ^99mTc at industrial sites in a medium soluble in hydrocarbon solvents, for radiotracer applications.     

A new index of poverty

This paper introduces a new index of poverty. The index satisfies all the axioms for ‘a good index of poverty’.     

Anisotropic cosmological models and generalized scalar tensor theory

In this paper generalized scalar tensor theory has been considered in the background of anisotropic cosmological models, namely, axially symmetric Bianchi-I, Bianchi-III and Kortowski-Sachs space-time. For bulk viscous fluid, both exponential and power-law solutions have been studied and some assumptions among the physical parameters and solutions have been discussed.     

Bacopasides III-V: three new triterpenoid glycosides from Bacopa monniera

Three new saponins, designated as bacopasides III, IV and V have been isolated from Bacopa monniera WETTST. and their structures have been elucidated as 3-O-alpha-L-arabinofuranosyl (1-->2)-beta-D-glucopyranosyl jujubogenin (1), 3-O-beta-D-glucopyranosyl (1-->3)-alpha-L-arabinopyranosyl jujubogenin (2) and 3-O-beta-D-glucopyranosyl (1-->3)-alpha-L-arabinopyranosyl pseudojujubogenin (3) mainly on the basis of two dimensional (2D) NMR and other spectral analyses.     

Supplier Performance and Order Allocation

A supplier's overall performance can be gauged by his unit price and adherence to quality standards and delivery schedules. The cost of substandard quality and non-adherence to delivery schedule is computed and added to the cost of purchase. A set of order quantity and supplier combination is chosen dynamically and the total cost computed to determine the best choice (least total cost).     

A poroelastic spheroidal shell model for studying the problem of head injury

The present investigation is essentially devoted to a study of the cranial biomechanics by modelling the head as a poroelastic spheroidal shell filled with a viscoelastic fluid representing the brain material. Both the skull and the brain are considered as linear and isotropic materials. The problem is formulated in terms of prolate spheroidal coordinates and is treated mathematically by using the integral transform technique. The applicability of the analytical study is illustrated by computing the stress-field generated in the system due to the application of the load through the use of appropriate numerical procedures.     

Synthesis and structure of a binuclear ruthenium 4-chlorobenzamidato complex

The compound Ru₂Cl(4-Cl-C₆H₄CONH)₄ was prepared by reaction of Ru₂Cl(O₂CCH₃)₄ with 4-Cl-C₆H₄CONH₂ at 180°C. Crystals of the composition Ru₂Cl(4-Cl-C₆H₄CONH)₄CH₃OH were obtained by slow diffusion of CH₃OH containing Et₄NCl into a Me₂SO solution of the compound. The structure of the crystalline product, which loses solvent of crystallization on removal from the mother liquor, was solved by X-ray crystallography by mounting a single crystal in a capillary containing the mother liquor. The crystals belong to the space group P1? (triclinic crystal system) with a = 12.731(3) Å, b = 14.389(3) Å, c = 12.604(3) Å, α = 103.41(2)°, β = 106.43(2)°, γ = 64.90(2)°, V = 1988.6(8) ų and Z = 2. There are two half ruthenium dimers linked by a Cl atom and an uncoordinated solvent CH₃OH molecule per asymmetric unit. The ruthenium dimers lie on two centers of inversion at 0, 0, 0 and 1/2, 0, 0. The chloride ions bridge dinuclear cations in the crystal, forming infinite zigzag chains. The average Ru-Ru distance is 2.296[1] Å and each ruthenium atom has a RuClN₂O₂ coordination sphere where the average Ru′-Ru-Cl angle is virtually linear (175.68[6]°). The metal oxidation states in the complex are + 2 and + 3, giving an average value of + 2.5. The arrangement of four bridging 4-Cl-benzamidato ligands is of the 2 : 2 type. The average Ru-N, Ru-O, Ru-Cl distances and Ru(1)-Cl(1)-Ru(2) angle are 2.036[6] Å, 2.044[5] Å, 2.583[2] Å and 117.26(8)°, respectively. The IR spectrum of the compound shows two N-H stretches at 3380 and 3340 cm^?1. The electronic spectrum of the compound in Me₂SO exhibits bands at 558 nm (ε = 340 M^?1 cm^?1), 425 nm (1000) and 320 nm (22,700).