Abstract: The refractometric method has been used to determine optical properties of concentration features of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide at the room temperature. Changes in dielectric permittivity of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide in a wide range of concentrations (0÷1.0 molar fraction) have been studied using molecular dynamics method. The curves depending on the concentration of experimental data on excess refractive indices and excess dielectric permittivity were compared. It has been shown that stable heteromolecular complexes in binary solutions are formed in the concentration range of 0.3÷0.4 mole fractions. The real and complex part of dielectric permittivity was obtained from dipole-dipole autocorrelation functions of molecules. At the concentrations of C = 0.3 / 0.4 m.f. the heteromolecular structures with hydrogen bonds are formed. This is confirmed by the extremum values of excessive dielectric permittivity and excessive refractive index of aqueous solutions.
Abstract: We constructed an atomic structure model for a PAN-based carbon fiber containing amorphous structures using molecular dynamics methods. It was found that basic physical properties such as crystallinity, Young’s modulus, and thermal conductivity of our model were nearly identical to those of real carbon fibers. We then obtained the tensile strength of a carbon fiber, which has no macro defects. We finally determined that the limitation of the tensile strength was 19 GPa.
Abstract: Absorption spectra of infra-red (IR) radiation of the
disperse water medium absorbing the most important greenhouse
gases: CO2 , N2O , CH4 , C2H2 , C2H6 have been calculated by
the molecular dynamics method. Loss of the absorbing ability at the
formation of clusters due to a reduction of the number of centers
interacting with IR radiation, results in an anti-greenhouse effect.
Absorption of O3 molecules by the (H2O)50 cluster is investigated
at its interaction with Cl- ions. The splitting of ozone molecule on
atoms near to cluster surface was observed. Interaction of water
cluster with Cl- ions causes the increase of integrated intensity of
emission spectra of IR radiation, and also essential reduction of the
similar characteristic of Raman spectrum. Relative integrated
intensity of absorption of IR radiation for small water clusters was
designed. Dependences of the quantity of weight on altitude for
vapor of monomers, clusters, droplets, crystals and mass of all
moisture were determined. The anti-greenhouse effect of clusters was
defined as the difference of increases of average global temperature
of the Earth, caused by absorption of IR radiation by free water
molecules forming clusters, and absorption of clusters themselves.
The greenhouse effect caused by clusters makes 0.53 K, and the antigreenhouse
one is equal to 1.14 K. The increase of concentration of
CO2 in the atmosphere does not always correlate with the
amplification of greenhouse effect.