Volume 8, Issue 3
مرور بر اساس
ارسال های اخیر
-
Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study
(Iranian Chemical Society, 2020-09-01)In this research, the performance of functionalized boron nitride nanosheet (BNNS) as a nanostructure membrane with single-atom thickness for the separation of arsenite ions from aqueous solution was examined by molecular ...
-
First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations
(Iranian Chemical Society, 2020-09-01)Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were employed to investigate the electronic and nonlinear optical properties of some substituted C2Bn −2Hn (n = 14 −17) ...
-
Kinetic, Isotherm and Mechanism Investigations of the Removal of Basic Violet 3 from Water by Raw Spent Coffee Grounds
(Iranian Chemical Society, 2020-09-01)This work examines the possibility of removing the crystal violet (a cationic dye), used in the dyeing of cotton, wood, and silk, onto untreated coffee waste. The influence of various experimental parameters on the adsorption ...
-
Selective Oxidation of Alkenes by Dioxygen Using Modified Gold Nanoclusters
(Iranian Chemical Society, 2020-09-01)Selective oxidation of cyclohexene and styrene was investigated using molecular oxygen under mild conditions. Au/TiO2 and Au/Al2O3 surfaces were impregnated with three different ionic liquids. Supported ionic liquids (ILs) ...
-
Conductometric and Refractometric Studies of 1-Propyl-3-methylimidazolium Bromide Ionic Liquid in Water + Ethylene Carbonate Mixtures at T = (298.2, 308.2 and 318.2) K
(Iranian Chemical Society, 2020-09-01)In this work, we determined thermophysical properties such as electrical conductivity and refractive index for 1-propyl-3-methylimidazolium bromide, [PrMIm]Br in ternary mixtures of [PrMIm]Br + ethylene carbonate + water ...
-
Liquid-Liquid Equilibrium Data of the Ternary Mixture of (Water + Phosphoric Acid + Heptyl Acetate) at 298.2 K and ≈ 102 kPa
(Iranian Chemical Society, 2020-09-01)Solubility data and tie-line points were experimentally determined for the ternary system (water + phosphoric acid + Heptyl acetate) at T = 298.2 K and ambient pressure. The cloud point method was used to measure the ...
-
Viscosity-Temperature Stability, Chemical Characterization, and Fatty Acid Profiles of some Brands of Refined Vegetable Oil
(Iranian Chemical Society, 2020-09-01)Oils of vegetable origin are of great importance in food, soap, and cosmetic industries and they may also be used as lubricants and raw materials for biodiesel production depending on their viscosity and thermal stability. ...
-
Prediction of DES’ Vapor Pressure Using a New Corresponding State Model
(Iranian Chemical Society, 2020-09-01)Application of deep eutectic solvents in industrial chemical processes are improved over time in last decades. In this work, vapor pressures of 13 classes of DESs (DES 1-13) based on 5 salts and 7 hydrogen bond donors with ...
-
TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage
(Iranian Chemical Society, 2020-09-01)In the present study, the capability of the pristine and P-doped Al12N12 nanocage to deliver and detect of 5-Fluorouracil (5-FU) anticancer drug are investigated using the density functional theory (DFT) at the cam-B3LYP/6-31G(d, ...
-
Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans
(Iranian Chemical Society, 2020-09-01)Heterocyclic compounds based on Imidazole are very studied today because they are promising for pharmaceuticals applications and synthetic chemistry. Thus, the synthesis, characterization, and optical properties of four ...
-
Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers
(Iranian Chemical Society, 2020-09-01)Appearing as a computational microscope, MD simulation can ‘zoom in' to atomic resolution to assess detailed interactions of a membrane protein with its surrounding lipids, which play important roles in the stability and ...
-
Experimental and Theoretical Investigation of Corrosion Inhibitive Potentials of (E)-4-hydroxy-3-[(2,4,6-tribromophenyl)diazenyl]benzaldehyde on Mild Steel in Acidic Media
(Iranian Chemical Society, 2020-09-01)Corrosion of metal surfaces amongst other problems is one major disaster militating against proper functioning of the oil and gas and other manufacturing industries. To therefore lessen the risk, organic corrosion inhibitors ...
