Bonding and the electronic structure of the actinide metals

The electronic configurations of the 15 actinide metals from actinium to lawrencium have been determined using a phenomenological model based on the metallic radius, the crystal structure, the melting temperature and the enthalpy of sublimation. The above properties can be related to the electronic configuration which account for their anomalies. It can be shown that transberkelium metals are divalent and that from protactinium to plutonium, 5f electrons are band electrons. The hitherto unknown values of the enthalpies of sublimation and melting temperatures have been calculated.     

Functors between shape categories

Permutation groups of prime power degree are investigated here through the study of the corresponding group algebra of the set of all functions from the underlying set on which the permutation group acts to a finite field of characteristic p. For the case when the permutation group is of degree p² acting on a set consisting of the direct product of two elementary abelian p-groups, the structure of a minimal permutation module is obtained under certain conditions. The proofs do not depend on the recent classification results of finite simple groups.     

A parallel insert method for the capacitated arc routing problem

The arc routing problem involves the total distance covered in traversing a certain number of arcs in a network. In the capacitated version of this problem of a finite capacity is associated with each vehicle. In this paper we introduce a new approximate solution strategy for the capacitated arc routing problem (CARP). This strategy usesd an insertion procedure to generate many routes in parallel. The purpose is to obtain a better balance between the costs of each route. Computational results are reported.     

Monte Carlo simulation of an inhomogeneous dielectric continuum model for B-DNA

Thermodynamic and structural properties of the counterion atmosphere surrounding B-DNA are calculated by Monte Carlo simulation in a spatially inhomogeneous, but piecewise uniform, dielectric continuum cell model - the "barbarous" model. A boundary element formulation is implemented to study the sensitivity of these properties with respect to perturbations in the location of discontinuous dielectric boundaries relative to fixed and mobile charges. High concentrations are considered corresponding to the liquid crystalline hexagonally ordered phase of DNA. Primitive model results are verified against other simulation reports and a comparison of barbarous model predictions with experimental data is discussed. The internal energy, osmotic coefficient, radial distributions and the population ratio of counterions in the geometrically resolved major and minor grooves are all found to strongly depend on the dielectric boundary position. This suggests that a self-consistent development of the model should consider a free surface problem where the boundary is not specified a priori.     

The titration of clay minerals I. Discontinuous backtitration technique combined with CEC measurements

Evolution of liquid holdup profile in a standing foam formed by whipping and stabilized by sodium caseinate in the presence of xanthan gum when subjected to 16 and 29g centrifugal force fields was measured using magnetic resonance imaging for different pH, ionic strength, protein and xanthan gum concentrations. Drainage resulted in the formation of a separate liquid layer at the bottom at longer times. Foam drainage was slowest at pH 7, lower ionic strength, higher protein and gum concentrations. Foam was found to be most stable at pH 5.1 near the isoelectric point of protein, lower ionic strength and higher protein and xanthan gum concentrations. A predicted equilibrium liquid holdup profile based on a previous model (G. Narsimhan, J. Food Eng. 14 (1991) 139) agreed well with experimental values at sufficiently long times. A proposed model for velocity of drainage of a power law fluid in a Plateau border for two different simplified geometries was incorporated in a previously developed model for foam drainage (G. Narsimhan, J. Food Eng. 14 (1991) 139) to predict the evolution of liquid holdup profiles. The model predictions for simplified circular geometry of Plateau border compared well with the experimental data of liquid holdup profiles at small times. At longer times, however, the predicted liquid holdup profile was larger than the observed, this discrepancy being due to coarsening of bubble size and decrease in foam height not accounted for in the model. A Newtonian model for foam drainage under predicted drainage rates did not agree with the experimental data.     

The electronic structure of a diarsaallene –As=C=As– and a phosphaarsaallene –P=C=As–: UV photoelectron spectroscopy and theoretical studies

The electronic properties of a diarsaallene ArAs=C=AsAr and a phosphaarsaallene ArP=C=AsAr (Ar: 2,4,6-tri-tert-butylphenyl) have been investigated by using UV photoelectron spectroscopy and by density functional calculations on model compounds [(CH₃)₂C₆H₃Pn=C=AsC₆H₃(CH₃)₂, Pn: As, P]. Moreover, a comparison of the geometrical and electronic structures of the parent heteroallenes with those of the arsaethene H₂C=AsH and phosphaethene H₂C=PH has also been undertaken in order to determine the magnitude of the interaction between the π bond and the pnictogen lone pair n_Pn.