Reversible Solvatomagnetic Effect in Novel Tetranuclear Cubane-Type Ni(4) Complexes and Magnetostructural Correlations for the [Ni(4)(μ(3)-O)(4)] Core

A new family of tetranuclear nickel cube complexes [Ni(4)L(4)(solv)(4)] (1, solv = MeOH; 2, solv = H(2)O; H(2)L = pyrazole-based tridentate {ONO} ligand) has been studied in detail, in particular by X-ray diffraction and superconducting quantum interference device (SQUID) magnetometry. Different solvates 1·H(2)O, 2·4C(3)H(6)O, 2·CH(2)Cl(2), and 2·H(2)O were obtained in crystalline form. Only small structural variations were found for the Ni-O-Ni angles of the [Ni(4)O(4)] cores of those compounds, but these slight variations have dramatic consequences for the magnetic properties. [Ni(4)L(4)(MeOH)(4)]·H(2)O (1·H(2)O) and [Ni(4)L(4)(H(2)O)(4)]·H(2)O (2·H(2)O) can be reversibly interconverted in the solid state by exposure to the respective solvent, MeOH or H(2)O, and this goes along with a switching of the spin ground state from magnetic (S(T) = 4) to diamagnetic (S(T) = 0). Likewise the (irreversible) loss of lattice solvent in [Ni(4)L(4)(H(2)O)(4)]·4C(3)H(6)O (2·4C(3)H(6)O) to give 2·2C(3)H(6)O changes the ground state from S(T) = 4 to S(T) = 0. In view of these dramatic solvatomagnetic effects for the present [Ni(4)L(4)(solv)(4)] complexes, which occur upon extrusion of lattice solvent or facile exchange of coordinated solvent molecules while keeping the robust [Ni(4)O(4)] core intact, a note of care is issued: whenever magnetic data are obtained for powdered material or for crystals that easily loose lattice solvent molecules, the magnetic properties may not necessarily reflect the situation observed in the corresponding single crystal diffraction study. Finally, a thorough analysis of the present series of complexes as well as other {Ni(4)(μ(3)-OR)(4)} cubes reported in the literature confirms that a correlation between the (Ni-O-Ni)(av) bond angle and J in [Ni(4)O(4)] cubane complexes does indeed exist.     

Two-warehouse production model for deteriorating inventory items with stock-dependent demand under inflation over a random planning horizon

This paper develops a production-inventory model for a deteriorating item with stock-dependent demand under two storage facilities over a random planning horizon, which is assumed to follow exponential distribution with known parameter. The effects of learning in set-up, production, selling and reduced selling is incorporated. Different inflation rates for various inventory costs and time value of money are also considered. A hybrid genetic algorithm is designed to solve the optimization problem which is hard to solve with existing algorithms due to the complexity of the decision variable. To illustrate the model and to show the effectiveness of the proposed approach a numerical example is provided. A sensitivity analysis of the optimal solution with respect to the parameters of the system is carried out.     

Convection in a Lid-Driven Heat-Generating Porous Cavity with Alternative Thermal Boundary Conditions

Mixed convection flow in a two-sided lid-driven cavity filled with heat-generating porous medium is numerically investigated. The top and bottom walls are moving in opposite directions at different temperatures, while the side vertical walls are considered adiabatic. The governing equations are solved using the finite-volume method with the SIMPLE algorithm. The numerical procedure adopted in this study yields a consistent performance over a wide range of parameters that were 10⁻⁴ ≤ Da ≤ 10⁻¹ and 0 ≤ Ra _I ≤ 10⁴. The effects of the parameters involved on the heat transfer characteristics are studied in detail. It is found that the variation of the average Nusselt number is non-linear for increasing values of the Darcy number with uniform or non-uniform heating condition.     

Effects of Hall current and slip condition on unsteady flow of a viscous fluid due to non-coaxial rotation of a porous disk and a fluid at infinity

The unsteady hydromagnetic flow due to non-coaxial rotations of a porous disk with slip condition and a fluid at infinity has been studied on taking Hall currents into account. An exact solution of the governing equation has been obtained by the Laplace transform technique. Asymptotic solution is obtained for large time. It is found that for large time there exists a thin boundary layer near the disk. The thickness of this layer decreases with increase in either suction or magnetic parameter.     

Oil–water flows through sudden contraction and expansion in a horizontal pipe – Phase distribution and pressure drop

In this paper, change of flow patterns during the simultaneous flow of high viscous oil and water through the sudden contraction and expansion in a horizontal conduit has been studied. It is noted that these sudden changes in cross-section have a significant influence on the downstream phase distribution of lube oil–water flow. The observation suggests a simple technique to establish core flow as well as a way to prevent pipe wall fouling during the transportation of such oil. A number of interesting differences have been noted during low viscous oil–water flow through the same test rigs. While several types of core annular flow are observed for the former case, a wider variety of interfacial distribution characterizes kerosene–water systems. The pressure profiles during the simultaneous flow of lube oil and water through the sudden contraction and expansion are also studied and compared with low viscous oil–water flows. The pressure profiles are found to be independent of liquid viscosity and the loss coefficients are observed to be independent of flow patterns in both the cases.     

Radiative transitions in highly ionised silicon-like ions

Transition energies, oscillator strengths and transition probability values for radiative transitions have been calculated for the highly ionised atoms of Si isoelectronic sequence from Mn¹¹⁺ to Kr²²⁺ for the singly excited states up to principal quantum number n = 7. Time-dependent coupled Hartree-Fock (TDCHF) theory has been used to estimate such transition properties. Most of the results for the oscillator strengths and transition probabilities are new. Transition energies agree reasonably well with available spectroscopic values. Received 25 January 2000 and Received in final form 24 October 2000     

A BaF2 crystal array for high energy γ-ray measurements

We shall discuss about the scientific motivation and construction of a 7×7 BaF₂ crystal array at Variable Energy Cyclotron Centre, Calcutta. This detector would be used to measure high energy γ-ray photons from GDR decay and proton-neutron bremsstrahlung reactions at the present 88″ cyclotron and upcoming superconducting cyclotron at VECC, Calcutta. This detector can also be used to measure photons from quark-gluon plasma at the relativistic heavy ion collider (RHIC) in USA.     

Homodyne Statistics of a Vector in a Deformed Hilbert Space

In this paper we study homodyne statistics of some vectors on a deformed Hilbert space.     

First-Principles Theory of Muon and Muonium Trapping in the Protein Chain of Cytochrome c and Associated Hyperfine Interactions

The microscopic details of the electron transfer in cytochrome c (cyt c) are being investigated by the Muon Spin Relaxation (μSR) technique. We are using the Hartree–Fock Cluster Procedure to determine the most likely trapping sites for μ⁺ and muonium (Mu) in the protein chain, and have performed extensive calculations in single amino acid molecules of the protein chain of cyt c. The double-bonded oxygen atom of the carboxyl group was identified as the trapping site for both μ⁺ and Mu. Utilizing the wave functions we obtained from the Hartree–Fock calculations, we have determined the hyperfine field that the μ⁺ in Mu experiences while the latter is trapped at the oxygen. This revised version was published online in September 2006 with corrections to the Cover Date.     

Determination of Easy Axis in a Chemical Ferromagnet, 4-(p-Chlorobenzylideneamino)–TEMPO (TEMPO=2,2,6,6-Tetramethylpiperidin-1-Oxyl)

The trapping sites for muon and muonium in ferromagnetic p-Cl–Ph–CH=N–TEMPO [(4-(p-chlorobenzylideneamino)–TEMPO (TEMPO = 2,6,6-tetramethyl-piperidin-1-yloxyl)] and the hyperfine interaction tensors for these sites are obtained using first-principles Unrestricted Hartree–Fock theory. The calculated hyperfine interactions are used to compare the calculated zero field muon spin rotation (μSR) frequencies for different choices for the easy axis and the observed frequency. It has been concluded that the two trapping centers that can best explain the observed μSR frequency are a trapped singlet muonium near the radical oxygen and a trapped muon site near the chlorine. The direction of the easy axis also is determined to be the b-axis of the monoclinic lattice. This direction for the easy axis is confirmed by determining the direction of the distributed magnetization in the molecular solid which leads to a minimum dipole–dipole interaction energy. The consequences of this agreement for the easy axis direction by two independent procedures are discussed. This revised version was published online in September 2006 with corrections to the Cover Date.