The NMR response of boroxol rings: a density functional theory study

Cluster models of boron oxide glasses are studied computationally using density functional theory. It is shown that the isotropic chemical shielding of boron in boroxol rings is about 5 ppm less than for boron in non-ring BO3/2 units, and that the quadrupole coupling in ring sites is about 0.1 MHz larger than in non-ring sites, confirming assignments made in glasses and crystalline model compounds. The chemical shielding anisotropy of these sites is computed and shown to be in agreement with recent experimental measurements. Furthermore, it is shown that the reason for the different responses is not the co-planarity of BO3/2 groups bound in rings, but rather the contraction in the B-O-B bond angle from about 134 degrees in relaxed structures to 120 degrees as found in rings.     

Anisotropy-correlated spectroscopy of quadrupolar nuclei

The two-dimensional anisotropy-correlated NMR (2DAC) spectra of half-integer quadrupolar nuclei may be recorded by using an exchange sequence in conjunction with magic angle spinning (MAS) during evolution and detection, and off-MAS during mixing. Application of this experiment to boron oxides is described, in addition to an analysis of the spin diffusion rates in such materials.     

A 43Ca and 13C NMR study of the chemical interaction between poly(ethylene-vinyl acetate) and white cement during hydration

⁴³Ca and ¹³C NMR methods were used to study the chemical interaction of poly(ethylene–vinyl acetate) (PEVAc) admixture in commercial-grade white cement. From ⁴³Ca NMR it is shown both that PEVAc induces modest changes in the hydrated cement structure, and that hydrated commercial cement is significantly more complex than models that have been used for its structure in past work. The ¹³C NMR results show that the PEVAc hydrolysis occurs early in the cement hydration acceleration period, with a rate well-fit by an exponential decay using a time constant of 6±1 days.     

An improved error bound for a finite element approximation of a model for phase separation of a multi-component alloy

Using the approach of Rulla (1996 SIAM J. Numer. Anal. 33, 68-87)for analysing the time discretization error and assuming moreregularity on the initial data, we improve on the error boundderived by Barrett and Blowey (1996 IMA J. Numer. Anal. 16,257-287) for a fully practical piecewise linear finite elementapproximation with a backward Euler time discretization of amodel for phase separation of a multi-component alloy.     

Zur fraktalen Oberflächendimension chromatographisch relevanter Kieselgele

Analytical and Bioanalytical Chemistry -     

Monte Carlo simulation of non-compact QCD with stochastic gauge fixing

A non-compact lattice model of quantum chromodynamics is studied numerically. Whereas in Wilson's lattice theory the basic variables are the elements of a compact Lie group, the present lattice model resembles the continuum theory in that the basic variables A are elements of the corresponding Lie algebra, a non-compact space. The lattice gauge invariance of Wilson's theory is lost. As in the continuum, the action is a quartic polynomial in A, and a stochastic gauge fixing mechanism - which is covariant in the continuum and avoids Faddeev-Popov ghosts and the Gribov ambiguity — is also transcribed to the lattice. It is shown that the model is self-compactifying, in the sense that the probability distribution is concentrated around a compact region of the hyperplane div A = 0 which is bounded by the Gribov horizon. The model is simulated numerically by a Monte Carlo method based on the random walk process. Measurements of Wilson loops, Polyakov loops and correlations of Polyakov loops are reported and analyzed. No evidence of confinement is found for the values of the parameters studied, even in the strong coupling regime.