Performance of a fast fiber based UV/Vis multiwavelength detector for the analytical ultracentrifuge

The optical setup and the performance of a prototype UV/Vis multiwavelength analytical ultracentrifuge (MWL-AUC) is described and compared to the commercially available Optima XL-A from Beckman Coulter. Slight modifications have been made to the optical path of the MWL-AUC. With respect to wavelength accuracy and radial resolution, the new MWL-AUC is found to be comparable to the existing XL-A. Absorbance accuracy is dependent on the light intensity available at the detection wavelength as well as the intrinsic noise of the data. Measurements from single flashes of light are more noisy for the MWL-AUC, potentially due to the absence of flash-to-flash normalization in the current design. However, the possibility of both wavelength and scan averaging can compensate for this and still give much faster scan rates than the XL-A. Some further improvements of the existing design are suggested based on these findings.     

Structural,thermal, and ion dynamics studies of PVA-CS-NaI-based biopolymer electrolyte films

Journal of Solid State Electrochemistry - A series of biopolymer blend electrolytes (BPBEs) based on ((100-x)PVA-xCS)-NaI, viz. BPBE-1 to BPBE-5 (x = 10, 20, 30, 40, 50 in wt%), respectively, were...     

Laminar flow of power-law fluids past a rotating cylinder

In this work, the continuity and momentum equations have been solved numerically to investigate the flow of power-law fluids over a rotating cylinder. In particular, consideration has been given to the prediction of drag and lift coefficients as functions of the pertinent governing dimensionless parameters, namely, power-law index (1 ≥ n ≥ 0.2), dimensionless rotational velocity (0 ≤ α ≤ 6) and the Reynolds number (0.1 ≤ Re ≤ 40). Over the range of Reynolds number, the flow is known to be steady. Detailed streamline and vorticity contours adjacent to the rotating cylinder and surface pressure profiles provide further insights into the nature of flow. Finally, the paper is concluded by comparing the present numerical results with the scant experimental data on velocity profiles in the vicinity of a rotating cylinder available in the literature. The correspondence is seen to be excellent for Newtonian and inelastic fluids.     

Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informatics

CoMFA and CoMSIA based 3D-QSAR of HIV-1 RT wild and mutant (K103, Y181C, and Y188L) inhibitory activities of 4-benzyl/benzoyl pyridin-2-ones followed by protein informatics of corresponding non-nucleoside inhibitors’ binding pockets from pdbs 2BAN, 3MED, 1JKH, and 2YNF were analysed to discover consensus features of the compounds for broad-spectrum activity. The CoMFA/CoMSIA models indicated that compounds with groups which lend steric-cum-electropositive fields in the vicinity of C5, hydrophobic field in the vicinity of C3 of pyridone region and steric field in aryl region produce broad-spectrum anti-HIV-1 RT activity. Also, a linker rendering electronegative field between pyridone and aryl moieties is common requirement for the activities. The protein informatics showed considerable alteration in residues 181 and 188 characteristics on mutation. Also, mutants’ isoelectric points shifted in acidic direction. The study offered fresh avenues for broad-spectrum anti-HIV-1 agents through designing new molecules seeded with groups satisfying common molecular fields and concerns of mutating residues.     

Two Homologous Intermetallic Phases in the Na-Au-Zn System with Sodium Bound in Unusual Paired Sites within 1D Tunnels

The Na-Au-Zn system contains the two intermetallic phases Na(0.97(4))Au(2)Zn(4) (I) and Na(0.72(4))Au(2)Zn(2) (II) that are commensurately and incommensurately modulated derivatives of K(0.37)Cd(2), respectively. Compound I crystallizes in tetragonal space group P4/mbm (No. 127), a = 7.986(1) ?, c = 7.971(1) ?, Z = 4, as a 1 × 1 × 3 superstructure derivative of K(0.37)Cd(2) (I4/mcm). Compound II is a weakly incommensurate derivative of K(0.37)Cd(2) with a modulation vector q = 0.189(1) along c. Its structure was solved in superspace group P4/mbm(00g)00ss, a = 7.8799(6) ?, c = 2.7326(4) ?, Z = 2, as well as its average structure in P4/mbm with the same lattice parameters.. The Au-Zn networks in both consist of layers of gold or zinc squares that are condensed antiprismatically along c ([Au(4/2)Zn(4)Zn(4)Au(4/2)] for I and [Au(4/2)Zn(4)Au(4/2)] for II) to define fairly uniform tunnels. The long-range cation dispositions in the tunnels are all clearly and rationally defined by electron density (Fourier) mapping. These show only close, somewhat diffuse, pairs of opposed, ≤50% occupied Na sites that are centered on (I) (shown) or between (II) the gold squares. Tight-binding electronic structure calculations via linear muffin-tin-orbital (LMTO) methods, assuming random occupancy of ≤ ～100% of nonpaired Na sites, again show that the major Hamilton bonding populations in both compounds arise from the polar heteroatomic Au-Zn interactions. Clear Na-Au (and lesser Na-Zn) bonding is also evident in the COHP functions. These two compounds are the only stable ternary phases in the (Cs,Rb,K,Na)-Au-Zn systems, emphasizing the special bonding and packing requirements in these sodium structures.     

Tandem synthesis of [1,2,4]-triazoles mediated by iodine—a regioselective approach

A tandem regioselective one-pot synthesis of 3-amino-[1,2,4]-triazoles has been achieved from 1,3-disubstituted thioureas using molecular iodine. In this one-pot strategy, the intermediate carbodiimide generated in situ from thiourea upon reaction with HCONHNH₂ gives diaryl/alkylhydrazinecarboximidamide or acylureidrazone, which then undergoes an intramolecular cyclodehydration to afford the corresponding 3-amino-[1,2,4]-triazole. The product regioselectivity for unsymmetrical 1,3-disubstituted thioureas correlate well with the pK_as of the parent amines attached, in which the amine having higher pK_a goes to the ring nitrogen while the other nitrogen remains flanked as an exocyclic nitrogen of the triazole core. This method is milder and environmentally sustainable giving good to excellent yields of the desired products.     

On oscillatory and asymptotic behavior of fourth order nonlinear neutral delay dynamic equations with positive and negative coefficients

In this paper, oscillatory and asymptotic properties of solutions of nonlinear fourth order neutral dynamic equations of the form $(r(t)(y(t) + p(t)y(\alpha _1 (t)))^{\Delta ^2 } )^{\Delta ^2 } + q(t)G(y(\alpha _2 (t))) - h(t)H(y(\alpha _3 (t))) = 0(H)$ and $(r(t)(y(t) + p(t)y(\alpha _1 (t)))^{\Delta ^2 } )^{\Delta ^2 } + q(t)G(y(\alpha _2 (t))) - h(t)H(y(\alpha _3 (t))) = f(t),(NH)$ are studied on a time scale $\mathbb{T}$ under the assumption that $\int\limits_{t_0 }^\infty {\tfrac{t} {{r(t)}}\Delta t = \infty } $ and for various ranges of p(t). In addition, sufficient conditions are obtained for the existence of bounded positive solutions of the equation (NH) by using Krasnosel’skii’s fixed point theorem.