Conformational energy map for a pair of peptide units using the bond polarisability method

A method recently developed for the calculation of intramolecular nonbonded interactions based on experimental bond polarisabilities and atomic charges and transition π-charges obtained from MO calculations has been applied to the alanyl dipeptide. The potential energy contours in the ?, ψ plane obtained by this method compare favourably with those derived from the frequency of occurrence of conformations in globular proteins. An analysis of the various components of the nonbonded interaction energy indicates that the fairly frequent occurrence of conformations around ? = ?80°, ψ=0° is presumably due to a favourable interaction of the π-polarisation.     

Effects of lattice dispersion and elastic anisotropy on the thermal properties of bcc metals

Two new parameters which take into account the effects of elastic anisotropy and phonon dispersion on lattice specific heat in the case of sodium and potassium have been evaluated. A new graded mesh method which uses a 162-direction approximation in (1/16) part of the Brillouin Zone (BZ) has been considered to evaluate the two parameters.     

Flow and heat transfer for a power-law electrically conducting fluid flowing between parallel plates under transverse magnetic field with viscous dissipation

The flow and heat transfer problem with viscous dissipation for electrically conducting non-Newtonian fluids with power-law model in the thermal entrance region of two parallel plates with magnetic field under constant heat flux and constant wall temperature conditions has been studied. The governing equations have been solved numerically using quasilinearization technique and implicit finite-difference scheme. It has been found that the effect of viscous dissipation on heat transfer is quite significant for heating and cooling conditions at the wall.     

Indirect polarographic determination of stability constants

Zinc, complexes of glycollic and lactic acids were studied by an indirect polarographic method using cadmium as the indicator ion. The half-wave potentials of cadmium complexes shift to more positive values in the presence of zinc. From this shift, the formation function, -n, for zinc was obtained as a function of ligand concentration and the stability constants were calculated.     

Surface segregation and surface electronic interactions in PtCu

Photoemission and Auger electron spectroscopy on Pt_0.98Cu_0.02 show that the (110) face has over twice as much Cu surface segregation as the (111) face. The Cu 3d-derived surface “density of states” differ strikingly in peak shape and in width (by 0.5 eV). The centroids, compared with bulk Cu d states, are shifted by more than 0.3 eV towards the Fermi level. This is the first experimental correlation between surface segregation and surface bonding.     

Velocity gradient driven flute instabilities in plasmas

The effect of velocity gradient across the magnetic field on the low frequency flute modes is examined in detail, using the normal mode analysis. It is shown that some new type of instabilities driven primarily by the velocitygradient arise and these excited modes eventually attain the convective saturation. The onset of plasma turbulence due to these instabilities may possibly be one of the major contributors for anomalous heating process and enhanced plasma resistivity.     

Polarography of bismuth in oxalate and thiourea media

The polarography of bismuth in the presence of thiourea and oxalate is discussed. Measurements could not be made in thiourea medium due to the dissolution of mercury. The reduction was irreversible in oxalate medium and the kinetic parameters as well as the stability constant of the predominant species were calculated from the formal potentials measured by amalgam polarography. The mixed complexes were not formed and the reduction was quasi-reversible in the presence of both the ligands.     

The chromic acid oxidation of hydroxy acids—Catalysis by manganous ions

Kinetic data for the catalysis by manganese (II) of the chromic acid oxidation of α-hydroxy and α-keto acids over a range of Mn (II) concentrations are reported. A first order dependence on Mn(II) in the lower concentration regions with an upper limit is noticed. The results are explained on the basis of a slow rate determining decomposition of an Mn (III)—substrate complex which is formed by the oxidation of an Mn (II)—substrate species formed initially. The enhanced positive catalysis by Mn (II) in the case of Cr (VI) oxidation of pyruvic acid over that of lactic acid is attributed to an independent mechanistic path.