Sharif Digital Repository

Two different models based on Guggenheim's renormalized canonical partition function proposed by Wang and Vera, the generalized quasi-chemical model (GEM-QC) and the generalized regular solution model (GEM-RS), have been used in molecular form to correlate the liquid-liquid equilibrium (LLE) of experimental data for ternary systems containing water, propionic acid (PA) and organic solvents. Both the GEM-QC and the GEM-RS models have nine adjustable parameters for a ternary system, which are obtained from a least square fit of the models to the LLE experimental data. In this work the same assumptions made to develop the simplified GEM-RS model (GEM-RS2) by Wang and Vera, have been applied to... 

(Liquid + liquid) equilibrium (LLE) data were obtained for the ternary systems of {water + propionic acid (PA) + isopropyl methyl ketone (IPMK.)} and of {water + PA + isobutyl methyl ketone (IBMK)} at atmospheric pressure and temperatures (303.15, 313,15 and 323.15) K, respectively. The effect of electrolytes on the LLE data for the ternary systems was also investigated. The results obtained from the experiments showed that the electrolytes studied in this work, i.e., NaCl and KCl significantly affect the solubility of PA in the organic solvents used in the experiments. The results also showed that the distribution coefficients for PA and the selectivity of the solvents in extracting PA,... 

Herein, we show that surface treatment of PEDOT:PSS films using propionic acid (PA) results in better device performance for the resulting CH3NH3PbI3 perovskite solar cells (PCE > 15%). N2 blow spreading of PA appears critical in enhanced performance. This weak acid treatment leads to no worse roughness, while providing larger perovskite grains  

Theoretical calculations of structural parameters, 57Fe, 14N and 17O electric field gradient (EFG) tensors for full size-hemin group have been carried out using density functional theory. These calculations are intended to shed light on the difference between the geometry parameters, nuclear quadrupole coupling constants (QCC), and asymmetry parameters (ηQ) found in three spin states of hemin; doublet, quartet and sextet. The optimization results reveal a significant change for propionic groups and porphyrin plane in different spin states. It is found that all principal components of EFG tensor at the iron site are sensitive to electronic and geometry structures. A relationship between the... 

A nanocomposite of silica-polydiphenylamine doped with silver nanoparticles (Ag-SiO2-PDPA) was successfully synthesized by the sol-gel process. For its preparation, PDPA was mixed with butanethiol capped Ag nanoparticles (NPs) and added to the silica sol solution. The Ag NPs were stabilized as a result of their adsorption on the SiO2 spheres. The surface characteristic of nanocomposite was investigated using scanning electron microscopy (SEM). In this work the Ag-SiO2-PDPA nanocomposite was employed as an efficient sorbent for micro-solid-phase extraction (μ-SPE) of some selected pesticides. An amount of 15 mg of the prepared sorbent was used to extract and... 

The acidity and stability constants of M (MNPPAP) (MNPPAP: 2((4-methyl-5-nitro-6-(pyrrolidine-l-yl)pyrimidine-2-yl)amino)propionic acid) M: Cu2+, Cu (Bpy)2+ (Bpy: 2,2'-Bipyridine), or Cu(Phen) (Phen: 1,10-Phenanthroline) complexes were determined by potentiometric pH titration. It is shown that the stability of the binary Cu (MNPPAP) complex is determined by the basicity of the carboxylate group on one side and amine group on the other side. It is demonstrated that the equilibrium, Cu(Har)2+ (H ar: Heteroaromatic ligand such as Bpy or Phen) + Cu(MNPPAP) ^ Cu(Har)(MNPPAP) + Cu2+, is displacement due to the well known experience that mixed ligand complexes formed by a divalent 3d ion, a... 

Objective(s): Hepatitis B virus infection causes chronic disease such as cirrhosis and hepatocellular carcinoma. The metabolomics investigations have been demonstrated to be related to pathophysiologic mechanisms in many disorders such as hepatitis B infection. The aim of this study was to investigate the saliva metabolic profile of patients with chronic hepatitis B infection and to identify underlying mechanisms as well as potential biomarkers associated with the disease. Materials and Methods: Saliva from 16 healthy subjects and 20 patients with chronic hepatitis B virus were analyzed by nuclear magnetic resonance (NMR). Then, multivariate statistical analysis was performed to identify... 

Objective(s): This study aims to evaluate combined proton nuclear magnetic resonance (1H NMR) spectroscopy and gas chromatography-mass spectrometry (GC-MS) metabolic profiling approaches, for discriminating between mustard airway diseases (MADs) and healthy controls and for providing biochemical information on this disease. Materials and Methods: In the present study, analysis of serum samples collected from 17 MAD subjects and 12 healthy controls was performed using NMR. Of these subjects, 14 (8 patients and 6 controls) were analyzed by GC-MS. Then, their spectral profiles were subjected to principal component analysis (PCA) and orthogonal partial least squares regression discriminant... 

Background: Nonalcoholic fatty liver disease (NAFLD) is the most abundant chronic liver disorder, because racial and ethnic differences may influence prevalence and severity of NAFLD. Objectives: This metabolomic study was conducted to identify the metabolic biomarkers and determine the mechanism of progress of NAFLD in Iranian patients. Methods: Serum samples were collected from 75 participants (37 healthy controls and 38 patients with NAFLD) after an overnight fast. The metabolome of all samples were determined by nuclear magnetic resonance (NMR) and were compared by multivariate statistical analysis. Results: Totally, 19 metabolomic biomarkers were identified by NMR. Compared to healthy... 

Reinforced polydiphenylamine (PDPA) nanocomposite was synthesized by oxidation of diphenylamine in 4molL-1 sulfuric acid solution containing a fixed amount of carbon nanotubes (CNTs) in the presence of cetyltrimethylammonium bromide (CTAB). The surface characteristic of PDPA and PDPA/CNT nanocomposites was investigated using scanning electron microscopy (SEM). The prepared PDPA/CNT nanocomposite was used as an extraction medium for microextraction in packed syringe (MEPS) of selected pesticides from aquatic environment. The effect of CNT doping level and the presence of surfactant on the extraction capability of nanocomposite was investigated and it was revealed that when 4% (w/w) of CNT in...