We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears to be correlated. For Tersoff potential and SW potential the plastic events centered on defects-sites prefer 5-fold defect sites, while for modified Stillinger-Weber potential such plastic events choose 3-fold defect sites. We also analyze the nonaffine displacement field in amorphous silicon obtained for different shear regime. The non-affine displacement field localizes when plastic events occur and shows elementary shear band formation at higher shear strains.
Low-frequency vibrational modes are calculated using elastic continuum approximation model for spherical viruses immersed in a medium. The blueshift in the vibrational modes is observed with decrease in the virus particle size. To incorporate the effect of surrounding environment, the anisotropic and finite medium is taken into account. The presence of medium significantly affects the Raman peaks representing acoustic modes and results into the linewidth broadening accompanied by damping of modes. The estimated damping constant and quality factor suggest less loss of energy of the fundamental breathing mode in the virus-glycerol configuration. The temperature effect on the virus results into the redshift of the low-frequency Raman peaks with increase in temperature. Significant differences in Raman spectra of wet and dry lysozyme are observed. The conformational changes are more prominent at low temperature for virus-water configuration suggesting that water works as a low energy barrier for conformational changes of spherical virus.
A remarkably efficient three‐component reaction to synthesize 2‐amino‐4H‐chromenes derivatives from malononitrile, various aromatic aldehydes, and orcinol was described at room temperature in CH2Cl2 in the presence of catalytic amount of triethylamine. In a facile one‐pot procedure, excellent yields of products were achieved in less than 1 h. Some of the synthesized 2‐amino‐4H‐chromenes derivatives demonstrated potent antibacterial activities against Gram‐positive bacteria including Staphylococcus aureus and Bacillus anthracis, indicated by disk method, minimum inhibitory concentration, and minimum bactericidal concentration approaches. However, none of the tested compounds expressed any antibacterial activities against Enterococcus faecalis and Gram‐negative bacteria.
There is an error in the longitudinal and transverse sound velocity ͓see Eq. ͑2͔͒, which should readwhere V l and V t are the longitudinal and transverse sound velocities in nanoparticles. The eigenvalue equation for the spheroidal mode ͓see Eq. ͑3͔͒ should readWe thank the referee of one of our recent papers for drawing our attention to these errors.
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