An overview of the diversity represented in commercially-available databases

Molecular Diversity -     

High strain-rate behavior of ice under uniaxial compression

In the present study, a modified split Hopkinson pressure bar (SHPB) is employed to investigate the dynamic response of ice under uniaxial compression in the range of strain rates from 60 to 1400 s^?1 and at initial test temperatures of ?10 and ?30 °C. The compressive strength of ice shows positive strain-rate sensitivity over the range of strain rates employed; a slight influence of ice microstructure is observed, but it is much less than that reported previously for ice deformation under quasi-static loading conditions [Schulson, E.M., IIiescu, D., Frott, A., 2005. Characterization of ice for return-to-flight of the space shuttle. Part 1 – Hard ice. NASA CR-2005-213643-Part 1]. Specimen thickness, within the range studied, was found to have little or no effect on the peak (failure) strength of ice, while lowering the test temperature from ?10 to ?30 °C had a considerable effect, with ice behaving stronger at the lower test temperature. Moreover, unlike in the case of uniaxial quasi-static compression of ice, the effect of specimen end-constraint during the high rate compression was found to be negligible. One important result of these experiments, which may have important implications in modeling ice impacts, involves the post “peak-stress” behavior of the ice in that the ice samples do not catastrophically lose their load carrying capacity even after the attainment of peak stress during dynamic compression. This residual (tail) strength of the damaged/fragmented ice is sizable, and in some cases is larger than the quasi-static compression strength reported for ice. Moreover, this residual strength is observed to be dependent on sample thickness and the strain rate, being higher for thinner samples and at higher strain-rates during dynamic compression.     

On p-adic classification

A p-adic modification of the split-LBG classification method is presented in which first clusterings and then cluster centers are computed which locally minimize an energy function. The outcome for a fixed dataset is independent of the prime number p with finitely many exceptions. The methods are applied to the construction of p-adic classifiers in the context of learning.     

The Photophysics of Thin Polymer Films of Poly-(meta-phenylene-co-2,5-dioctoxy-para-phenylenevinylene)

Summary.  We have investigated the effect of film preparation procedures on the photoluminescence efficiency of the luminescent co-polymer poly-(m-phenylene-co-2,5-dioctoxy-p-phenylenevinylene) (PmPV). The photoluminescence efficiency of PmPV films improved by up to 50% when the solution was degassed by bubbling argon gas through it prior to spin casting in an inert atmosphere and baking under vacuum. Photoinduced absorption and doping measurements show that this preparation method reduces polaron photogeneration, which reduces the photoluminescence (PL) yield through exciton quenching and excited state absorption. It is proposed that this sample preparation method increases interchain separation, reducing the formation of polarons and non-radiative quenching routes, thus resulting in increased PL efficiency. Received June 23, 2000. Accepted (revised) August 3, 2000     

The structure and properties of flavins: Molecular orbital study based on totally optimized geometries. I. Molecular geometry investigations

Molecular orbital calculations (MINDO /3) using energy minimized molecular geometries were performed on oxidized and reduced lumiflavin and related methylated isoalloxazines, including cationic and anionic species. Close agreement with experimental geometry, photoelectron spectra, and NMR data supports the importance of optimized geometries for these molecular systems and provides the basis for interpretation of chemical and biological properties. Oxidized forms are shown to be most stable in the planar configuration but also highly flexible about the N(5)—N(10) axis; only 1 kcal/mol is required for a 10° bend. N(10) is generally out of the plane slightly; also, C(9)-methyl substitution introduces nonplanarity. The unsubstituted isoalloxazine is computed to be 0.76 kcal/mol (ΔH) less stable than its isomer, alloxazine. Calculations were also performed on enol as well as quinone-methide tautomeric forms. Reduced flavin geometry depends on methyl substitution pattern: N(10) substituted forms are bent with typical fold angles around 155°, whereas the unsubstituted reduced form is planar. Both oxidized and reduced forms are also flexible. Proton affinities were calculated for protonation and deprotonation of oxidized and reduced forms. Protonation of oxidized forms is favored at N(1) by 10–12 kcal/mol and produces somewhat nonplanar isoalloxazinium ions. In addition, ΔH for the two-electron reduction of lumiflavin is estimated to be ?19.7 kcal/mol. In this paper investigations of geometric aspects are presented along with introductory and background material. Orbital structure and electron distribution studies are presented in paper II.