Original Paper
1. Evaluation of CO2/CH4 Gas Separation in PVA and PVC Mixed Matrix Membrane Permeation Models

Erfan Gandomkar Ghalhari; Samaneh Koudzari Farahani; Abdolreza Moghdassi; Ehsan Joudaki; Seyyed Mohammad Hosseini

Volume 10, Issue 1 , Winter 2020, Pages 1-9

  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 ...  Read More

Original Paper
2. Theoretical study of oxidation of acetonitrile with nitrogen trioxide and formation of secondary organic aerosol

Morteza Alihosseini; Morteza vahedpour; Mahsa Yousefian

Volume 10, Issue 1 , Winter 2020, Pages 10-16

  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 ...  Read More

Original Paper
3. Fe-Co-V/Zeolite nano composite catalyzed biginelli compounds synthesis and evaluation of their drug cytotoxic activity

shima Zanganeh Yousef Abadi; Mohammad Kazem Mohammadi; Haman Tavakkoli

Volume 10, Issue 1 , Winter 2020, Pages 17-25

  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 ...  Read More

4. A computational study on Gauche Effect of C8H15O-X (X: OH, NH2, CH3) Conformers

Ghazaleh Kouchakzadeh

Volume 10, Issue 1 , Winter 2020, Pages 26-30

  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→ ...  Read More

Original Paper
5. Quantum hard spheres in a slit pore

Abbas Helmi

Volume 10, Issue 1 , Winter 2020, Pages 31-38

  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 ...  Read More

6. Advance polymeric membrane to CO2 separation

S Bandehali; Abdolreza Moghadassi

Volume 10, Issue 1 , Winter 2020, Pages 39-50

  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 ...  Read More