Gauge invariance structure of quantum chromodynamics

Perturbative QCD may be subdivided into separately gauge-invariant sectors according to the projection of non-abelian color weights onto linearly independent basis elements. We exploit the general Lie group structure of the theory to give an algorithm for finding these gauge-invariant sets and present several examples of its use. The planar sector and the systematics of the non-planar corrections are defined for any gauge theory. Our gauge set classification has implications for QCD bound states, finite order perturbative QCD calculations, the study of QCD infrared singularities and for the question of convergence of the perturbation series.     

Functional analysis of the lipoglycodepsipeptide antibiotic ramoplanin

The peptide antibiotic ramoplanin is highly effective against several drug-resistant gram-positive bacteria, including vancomycin-resistant Enterococcus faecium (VRE) and methicillin-resistant Staphylococcus aureus (MRSA), two important opportunistic human pathogens. Ramoplanin inhibits bacterial peptidoglycan (PG) biosynthesis by binding to Lipid intermediates I and II at a location different than the N-acyl-D-Ala-D-Ala dipeptide site targeted by vancomycin. Lipid I/II capture physically occludes these substrates from proper utilization by the late-stage PG biosynthesis enzymes MurG and the transglycosylases. Key structural features of ramoplanin responsible for antibiotic activity and PG molecular recognition have been discovered by antibiotic semisynthetic modification in conjunction with NMR analyses. These results help define a minimalist ramoplanin pharmacophore and introduce the possibility of generating ramoplanin-derived peptide or peptidomimetic antibiotics for use against VRE, MRSA, and related pathogens.     

Interaction between benzenedithiolate and gold: classical force field for chemical bonding

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as approximately 100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.     

Two-phase flows in gun barrel: Theoretical and experimental studies

In the paper theoretical and numerical model of two-phase flow of solid granular propellant and its products of combustion in the gun barrel during interior ballistic cycle is given. Two cases are considered: base ignition of propellant charge and ignition by igniter. The theoretical model includes the balance equations of mass, momentum and energy for both phases, as well as necessary constitutive laws. The igniter efflux in the propellant chamber is obtained by incorporation in the model the two-phase flow model of igniter function. The convergent, unconditionally stable, numerical procedure is formed to solve the system of equations of the theoretical model. An original procedure of numerical grid adaptation to the flow field increase, caused by the projectile motion down the gun bore, is developed. The TWOPIB code for the computation of whole interior ballistic cycle of ammunition is developed. Four kinds of experimental investigations were carried out:igniter function in open air, flamespreading through propellant charge in the fibreglass tube during base ignition or during ignition by igniter, and firing of 100 mm APFSDS projectile. Verification of the theoretical–numerical approach by the comparison with experimental data is carried out. The great number of computational results is presented for the parameters that can not be measured, but which are necessary for more complete understanding of examined processes. The presented theoretical–numerical access enables, not only the complete optimisation of propellant charges, but more successful solutions of many interior ballistic problems.     

Optimization of process of the honeycomb-like structure formation by the regime of reversing current (RC) in the second range

Journal of Solid State Electrochemistry - Formation of the honeycomb-like electrodes of copper by the regime of reversing current (RC) in the second range has been investigated. Morphological and...     

Periodic orbit quantization of the anisotropic Kepler problem

The periodic orbit quantization on the anisotropic Kepler problem is tested. By computing the stability and action of some 2000 of the shortest periodic orbits, the eigenvalue spectrum of the anisotropic Kepler problem is calculated. The aim is to test the following claims for calculating the quantum spectrum of classically chaotic systems: (1) Curvature expansions of quantum mechanical zeta functions offer the best semiclassical estimates; (2) the real part of the cycle expansions of quantum mechanical zeta functions cut at appropriate cycle length offer the best estimates; (3) cycle expansions are superfluous; and (4) only a small subset of cycles (irreducible cycles) suffices for good estimates for the eigenvalues. No evidence is found to support any of the four claims.     

Almost sure stochastic stability of a viscoelastic double-beam system

This paper investigates the dynamic stability of a viscoelastic double-beam system under parametric excitations. It is assumed that the two beams, made from Voigt–Kelvin material, are simply supported and continuously joined by a Winkler elastic layer. Each pair of axial forces consists of a constant part and a time-dependent stochastic function. In the case of “non-white” excitations, by using the direct Liapunov method, bounds of the almost sure stability of the double-beam system as a function of retardation time, bending stiffness, stiffness modulus of the Winkler layer, variances of the stochastic forces and the intensity of the deterministic components of axial loading are obtained. Numerical calculations are performed for the Gaussian process with a zero mean, as well as a harmonic process with a random phase. When the excitations are wideband noises, almost sure stability is obtained within the concept of the Liapunov exponent. White noise and Ornstein–Uhlenbeck processes are considered as models of wideband noises.     

Conformational analysis of oleandomycin and its 8-methylene-9-oxime derivative by NMR and molecular modelling

Conformations of the 14-membered macrolide antibiotic oleandomycin and its 8-methylene-9-oxime derivative were determined in various solvents. The experimental NMR data--coupling constants and NOE contacts--were compared with the results of molecular modelling--molecular mechanics calculations and molecular dynamics simulations. The conformational changes, on the right-hand side of the 14-membered ring, affected mostly the 3JH2,H3 values and NOE crosspeaks H3 or H4 to H11. Oleandomycin was found to be present predominantly in the C3-C5 folded-in conformations in DMSO-d6 solution, whereas in buffered D2O, acetone-d6 and CDCl3, there was a mixture of folded-in and folded-out conformational families. The predominant conformation of the 8-methylene-oleandomycin-9-oxime derivative in solution was a folded-out one although different amounts of folded-in conformation were also present depending on the solvent. Oleandrose and desosamine sugar moieties adopted the usual and expected chair conformation. The conformation around the glycosidic bonds, governing the relative orientation of sugars vs. the lactone ring, showed a certain flexibility within two conformationally close families. We believe that by combining the experimental NMR data and the molecular modelling techniques, as reported in this paper, we have made significant progress in understanding the conformational behaviour and properties of macrolides. Our belief is based on our own current studies on oleandomycins as well as on the previously reported results and best practices concerning other macrolides. A rational for macrolide conformational studies and advances in methodology has been suggested accordingly.     

Potentiometric and Multinuclear Magnetic Resonance Study of the Solution Equilibria Between Aluminium(III) Ion and L-Aspartic Acid

Solution equilibria between aluminium(III) ion and L-aspartic acid were studied by potentiometric, ²⁷Al, ¹³C, and ¹H NMR measurements. Glass electrode equilibrium potentiometric studies were performed on solutions with ligand to metal concentration ratios 1:1, 3:1, and 5:1 with the total metal concentration ranging from 0.5 to 5.0 mmol/dm³ in 0.1 mol/dm³ LiCl ionic medium, at 298 K. The pH of the solutions was varied from ca. 2.0 to 5.0. The non-linear least squares treatment of the data performed with the aid of the Hyperquad program, indicated the formation of the following complexes with the respective stability constants log β_p,q,r given in parenthesis (p, q, r are stoichiometric indices for metal, ligand, and proton, respectively): Al(HAsp)²⁺ (log β_1,1,1 = 11.90 ± 0.02); Al(Asp)⁺ (log β_1,1,0 = 7.90 ± 0.03); Al(OH)Asp⁰ (log β_1,1,−1 = 3.32 ± 0.04); Al(OH)₂Asp⁻ (log β_1,1−2 = −1.74 ± 0.08), and Al₂(OH) Asp³⁺ (log β_2,1,−1 = 6.30 ± 0.04). ²⁷Al NMR spectra of Al³⁺ + aspartic acid solutions (pH 3.85) indicate that sharp symmetric resonance at δ∼10 ppm can be assigned to (1, 1, 0) complex. This resonance increases in intensity and slightly broadens upon further increasing the pH. In Al(Asp)⁺ complex the aspartate is bound tridentately to aluminum. The ¹H and ¹³C NMR spectra of aluminium + aspartic acid solutions at pH 2.5 and 3.0 indicate that β-methylene group undergoes the most pronounced changes upon coordination of aluminum as well as α-carboxylate group in ¹³C NMR spectrum. Thus, in Al(HAsp)²⁺ which is the main complex in this pH interval the aspartic acid acts as a bidentate ligand with –COO⁻ and –NH₂ donors closing a five-membered ring.