Basing on the DFT calculations we propose new theoretical model which describes both surface tension σ of short chain n-alkanes at their normal boiling points and reaction rate constants with hydroxyl radicals OH• (at 297 ± 2 K) basis molecular orbital electronic characteristics. It has been shown that intermolecular dispersion attraction within liquid monolayer these compounds, as well k are d...

the second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. a revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient given by a preferred hfdidl spherical core treatment of the integration for small intermolecular distances. this effect is considered...

Abstract Several viruses of the corona family interact, via their spike (S) proteins, with human cellular receptors. Spike proteins SARS-CoV-1 and SARS-CoV-2 virions, being structurally related but not identical, mediate attachment to angiotensin-converting enzyme 2 (hACE2) receptor in similar non-identical ways. Molecular-level understanding interactions between hACE2 can aid strategies for bl...

A revised analysis of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient is presented with a preferred Hartree-Fock-Dispersion functional (HFD-C) spherical core treatment of the integrations for small intermolecular distances. A set of modified numerical tables for the accurate calculation of the nonspherical contribution to the sec...

The second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. A revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient given by a preferred HFDIDl spherical core treatment of the integration for small intermolecular distances. This effect is consid...

Underwater or wet adhesion is highly desirable for numerous applications but counteracted by the liquids in contact which weaken intermolecular attraction. The problem exacerbated conjunction with surface roughness when partially remain grooves dimples of substrate. In present study, a cupped microstructure cavity inspired suction organs aquatic animals proposed. microstructures (cup radius 100...

Functional groups in samples obtained from the femur bone of Cow (Bos taurus) were determined using Shidmazu Fourier transform infrared (FT-IR) – 8300 spectroscopy. The bones crushed, washed properly with warm water and immersed lime solution for three days. Samples then treated dilute 20% hydrochloric acid (to release collagen bone) dried crushed to a particle size 0.02 mm. Results FT-IR analy...

the virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. the intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. in this study, the second virial coefficients have been calculated for n2, co and ...

a revised analysis of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient is presented with a preferred hartree-fock-dispersion functional (hfd-c) spherical core treatment of the integrations for small intermolecular distances. a set of modified numerical tables for the accurate calculation of the nonspherical contribution to the second v...