Journal of Chemical Reactivity and Synthesis
Volume:10 Issue: 1, Winter 2020

The purpose of this paper is to examine, predict and compare gas transport behavior of mixed matrix membranes (MMMs) combined with porous particles with different polymeric matrix. In this regard, composite flat sheet membranes are prepared from different amounts of poly(Polyvinyl alcohol) (PVA) and poly vinyl chloride (PVC) Gas permeability were studied for the prepared membranes. Then these membranes modelled were performed by Maxwell, and the results of Maxwell model with the experimental data were compared and the percentage of error was shown. Studied results showed that despite higher permeability emissions of carbon dioxide with PVC membrane grid with carbon nanotubes in the membrane of PVA but Maxwell model for PVA membranes without any additive as a polymeric membrane has provided more acceptable results.

This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatileorganic compound by nitrogen trioxide in formation of secondary organic aerosol. The B3LYP level with 6-311++G (3df, 3pd) basis set was used to optimize geometries of reactants, products, and transition states. One product was obtained and the reaction pathway of the product was discussed and potential energy surface was plotted. The rate constant calculated at atmospheric pressure over the temperature range 300-2500 K. Finally formation of secondary organic aerosol has been discussed.

An effective one-pot synthesis of bis (dihydropyrimidinonoe) benzenes through Biginelli condensation reaction of terephthalic aldehyde, 1,3-dicarbonyl compounds and (thio) urea under solvent free conditions  is described. Excellent yields of the products and simple work-up are attractive features of this green protocol. Then, the cytotoxic activities of these compounds were evaluated on 5 different human cancerous cell lines (Raji, HeLa, LS-180, SKOV-3 and MCF7). Their cytotoxic study indicated that they possessed a weak to moderate activity. Furthermore, the higher activity of compound 4b bearing sulfur in C2 position of pyrimidine ring showed the importance of this site for cytotoxic activity of these compounds.

Theoretical calculations of chemical hardness and stability energy on C8H15O-X (X: OH, NH2, CH3) carried out by NBO at the B3LYP/6-311+G** level. C8H15O-X have been two distinguishable conformations: one CO-anti position, and the other CO-gauche position. This calculations confirm importance of LP2O16→ σ*C12-Y(Y=O, N, C) hyperconjugation interactions that can stable the CO-gauche conformers. Chemical hardness of CO-gauche conformers is in good agreement with the energy results. This results show that molecular interaction in the gauche geometries increases from compound with X=OH to X=CH3. Actually, the gauche effect with hyperconjugation factor play important role in the stability of the gauche geometries.

In this paper, the density functional theory is employed to investigate the effects of quantum correction on the structure and such thermodynamic properties of quantum-mechanical hard sphere fluids confined in nano-slit pore as excess adsorption and wall pressure. It is found that the repulsion between hard sphere molecules because of quantum effect play an important role in determining the structure and thermodynamic properties of the confined fluid. Another finding of the present study involves the key role of the excluded volume in determining the structure and thermodynamic properties of quantum mechanical hard sphere fluids. By increasing of the quantum effect λ*, the periodic oscillation in the density profile becomes more obvious and the order of layers in the pore increases. Increasing the values of  λ* is found to lead not only to drastic changes in the structure of the fluid molecules but also, to increased excess adsorption and wall pressure of the fluid confined in slit pores.

Global CO2 emissions have increased steadily due to use of fossil fuels and industrial applications. Therefore, it is necessary to decrease of energy consumption and CO2 concentration by CO2 separation from natural gas. There are different technologies to CO2 separation. CO2 separation membranes prepared by green, simple, and efficient methods have faced great challenges. In recent years, Polymer based membrane materials be applied in vast variety of the membrane materials. Polymeric membrane materials show high permeability to CO2. But having excellent selectivity should be considering preparing polymeric membranes. This review summarizes advances in polymeric materials having very high CO2 permeability and excellent CO2/N2 selectivity that enhance the performance of polymeric membranes. Five important classes of polymer membrane materials are highlighted: polyimides, thermally rearranged polymers (TRs), substituted polyacetylenes, polymers with intrinsic microporosity (PIM) and poly (ethylene oxide) (PEO) that are high performance to CO2 separation.