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1.
A method for computing low Mach number flows using high‐resolution interpolation and difference formulas, within the framework of the Marker and Cell (MAC) scheme, is presented. This increases the range of wavenumbers that are properly resolved on a given grid so that a sufficiently accurate solution can be obtained without extensive grid refinement. Results using this scheme are presented for three problems. The first is the two‐dimensional Taylor–Green flow which has a closed form solution. The second is the evolution of perturbations to constant‐density, plane channel flow for which linear stability solutions are known. The third is the oscillatory instability of a variable density plane jet. In this case, unless the sharp density gradients are resolved, the calculations would breakdown. Under‐resolved calculations gave solutions containing vortices which grew in place rather than being convected out. With the present scheme, regular oscillations of this instability were obtained and vortices were convected out regularly. Stable computations were possible over a wider range of sensitive parameters such as density ratio and co‐flow velocity ratio. Copyright © 2004 John Wiley Sons, Ltd. 相似文献
2.
The concerned diols (general abbreviation, H(2)L) are catechol (H(2)L(1)) and its 3,5-Bu(t)(2) derivative (H(2)L(2)). Esters of the type VO(xsal)(HL), 2, are obtained by reacting H(2)L with VO(xsal)(H(2)O) or VO(xsal)(OMe)(HOMe), where xsal(2-) is the diionized salicylaldimine of glycine (x = g), L-alanine (x = a), or L-valine (x = v). The reaction of VO(acac)(2) with H(2)L and the salicylaldimine (Hpsal) of 2-picolylamine has furnished VO(psal)(L), 3. In the structures of VO(gsal)(HL(1)), 2a, and VO(vsal)(HL(2)), 2f, the HL(-) ligand is O,O-chelated, the phenolic oxygen lying trans to the oxo oxygen atom. The xsal(2-) coligand has a folded structure and the conformation of 2f is exclusively endo. In both 2a and 2f the phenolic oxygen atom is strongly hydrogen bonded (O...O, 2.60 A) to a carboxylic oxygen atom of a neighboring molecule. In VO(psal)(L(2)).H(2)O, 3b, the diionized diol is O,O-chelated to the metal and the water molecule is hydrogen bonded to a phenoxidic oxygen atom (O.O, 2.84 A). The C-O and C-C distances in the V(diol) fragment reveal that 2 is a pure catecholate and 3 is a catecholate-semiquinonate hybrid. In solution each ester gives rise to a single (51)V NMR signal (no diastereoisomers), which generally shifts downfield with a decrease in the ester LMCT band energy. The V(V)/V(IV) and catecholate-semiquinonate reduction potentials lie near -0.75 and 0.35, and 1.10 and 0.70 V vs SCE for 2 and 3, respectively. Molecular oxygen reacts smoothly with 2 quantitatively furnishing the corresponding o-quinone, and in the presence of H(2)L the reaction becomes catalytic. In contrast, type 3 esters are inert to oxygen. The initial binding of O(2) to 2 is proposed to occur via hydrogen bonding with chelated HL(-). 相似文献
3.
Summary The anion-exchange behaviour of scandium was studied in malonate and ascorbate media on Dowex 2×8 colums (1.4×18 cm). It forms anionic complexes with 8% malonic acid at pH 5.0 and 5% ascorbic acid at pH 6.5. Various eluants such as mineral acids and their corresponding salts were tested eluants and their efficiencies evaluated. Scandium was separated from alkali metals, alkaline earth metals Tl(I), Hg(II) and Fe(II). It was separated from Co, Ni, Pd, Mn, Cd and Zn by selective washing of the column and from other elements by selective elution in both systems. The separation of scandium from Y, La, Ce, Pr, Nd, Sm, Gd and Dy were a remarkable feature of the method. 相似文献
4.
D Chakravorty 《Journal of Non》1974,15(2):191-198
Electrically conducting layers have been induced in some alkali-containing silicate glasses by subjecting them to a Na+?Ag+ ion-exchange reaction followed by a reduction treatment in hydrogen. The surface resistances of the ion-exchanged and reduced glasses range from 0.15ohm/square to 4.1 ohm/square depending on the glass composition. Most of the layers give TCR values around 2000 ppm/K. The microstructural studies of the ion-exchanged and reduced layers confirm that such high surface conductances arise due to the formation of continuous chains of metallic silver and bismuth droplets in a glass matrix. 相似文献
5.
The tridentate ligand systemb (abbreviated as inkR2) readily yield copper (II) and nickel (II) species of the formula M2 (inkR2)2(CLO4)2. 2xH2O (x=0–1). Dinuclear formulation is based on variable temperature magnetic susceptibility and conductivity data and on the known structure of some related systems. The Cu2 (inkR2) 2 2+ species are strongly antiferromagnetic (?2J=600–800 cm?1) while the Ni2(inkR2) 2 2+ species are diamagnetic. The major coordination sphere is planar around each metal (II). The metal ions in a dimer are linked by planar M2N2O2 bridge. The copper (II) and nickel (II) species freely form solid solutions. In these statistical scrambling of copper and nickel occur among the metal ion sites of the dimeric structure. Powder epr spectra of such mixed crystals are indicative of axial geometry around copper (II) ion. 相似文献
6.
Chakravorty DK Wang B Ucisik MN Merz KM 《Journal of the American Chemical Society》2011,133(48):19330-19333
The periplasmic Cu(+)/Ag(+) chaperone CusF features a novel cation-π interaction between a Cu(+)/Ag(+) ion and Trp44 at the metal binding site. The nature and strength of the Cu(+)/Ag(+)-Trp44 interactions were investigated using computational methodologies. Quantum-mechanical (QM) calculations showed that the Cu(+) and Ag(+) interactions with Trp44 are of similar strength (~14 kcal/mol) and bond order. Quantum-mechanical/molecular-mechanical (QM/MM) calculations showed that Cu(+) binds in a distorted tetrahedral coordination environment in the Trp44Met mutant, which lacks the cation-π interaction. Molecular dynamics (MD) simulations of CusF in the apo and Cu(+)-bound states emphasized the importance of the Cu(+)-Trp44 interaction in protecting Cu(+) from water oxidation. The protein structure does not change over the time scale of hundreds of nanoseconds in the metal-bound state. The metal recognition site exhibits small motions in the apo state but remains largely preorganized toward metal binding. Trp44 remains oriented to form the cation-π interaction in the apo state and faces an energetic penalty to move away from the metal ion. Cu(+) binding quenches the protein's internal motions in regions linked to binding CusB, suggesting that protein motions play an essential role in Cu(+) transfer to CusB. 相似文献
7.
J. N. Chakravorty 《European Polymer Journal》1974,10(12):1229-1231
Results are reported for viscometric and light scattering studies on azrechtic acid (ARA) in pure aqueous medium, in 0–02 N KCl and in a mixture of 0–02 N KCl, CaCl2, MgCl2. The investigations reveal the polyelectrolyte character of the azrechtic acid molecule. The corrected average value of the molecular weight from light scattering measurements is 1–7 × 106. Assuming the polydisperse random coil as a suitable model for ARA molecules, the root-mean-square end-to-end distances have been calculated as 2570 Å in water, 1410 Å in 0–02 N KCl and 1180 Å in a mixture of 0–02 N KCl, CaCl2, MgCl2. The contraction of the molecules in the presence of neutral salts has been attributed to partial reduction of electrostatic repulsion due to similarly charged ions. 相似文献
8.
Debamitra Chakravorty Saravanan Parameswaran Vikash Kumar Dubey Sanjukta Patra 《Applied biochemistry and biotechnology》2012,167(3):439-461
Organic solvent-stable lipases have pronounced impact on industrial economy as they are involved in synthesis by esterification, interesterification, and transesterification. However, very few of such natural lipases have been isolated till date. A study of the recent past provided few pillars to rely on for this work. The three-dimensional structure, inclusive of the surface and active site, of 29 organic solvent-stable lipases was analyzed by subfamily classification and protein solvent molecular docking based on fast Fourier transform correlation approach. The observations revealed that organic solvent stability of lipases is their intrinsic property and unique with respect to each lipase. In this paper, factors like surface distribution of charged, hydrophobic, and neutral residues, interaction of solvents with catalytically immutable residues, and residues interacting with essential water molecules required for lipase activity, synergistically and by mutualism contribute to render a stable lipase organic solvent. The propensity of surface charge in relation to stability in organic solvents by establishing repulsive forces to exclude solvent molecules from interacting with the surface and prohibiting the same from gaining entry to the protein core, thus stabilizing the active conformation, is a new finding. It was also interesting to note that lipases having equivalent surface-exposed positive and negative residues were stable in a wide range of organic solvents, irrespective of their LogP values. 相似文献
9.
K.C. Majumdar Randhir Kumar Sinha Santanu Chakravorty 《Journal of Physics and Chemistry of Solids》2009,70(8):1171-915
The miscibility of a rod-shaped (R) and a bent-shaped (BC) compound forming an induced B1 phase is reported. B1 phase is not present in both R and BC in the entire phase sequence. R exhibits partially bilayered smectic Ad phase with cholesteric and TGB while BC shows a B2 phase. It is interesting to show that the B2 phase is totally diminished in low composition (weight%) of BC, B1 phase is induced at lower temperature range (~90-135 °C). A dielectric study is also incorporated to confirm the induction of B1 phase in the binary mixture. 相似文献
10.