Sharif Digital Repository

The pK a of an acyclic aliphatic heptaol ((HOCH 2CH 2CH(OH)CH 2) 3COH) was measured in DMSO, and its gas-phase acidity is reported as well. This tertiary alcohol was found to be 10 21 times more acidic than tert-butyl alcohol in DMSO and an order of magnitude more acidic than acetic acid (i.e., pK a = 11.4 vs 12.3). This can be attributed to a 21.9 kcal mol -1 stabilization of the charged oxygen center in the conjugate base by three hydrogen bonds and another 6.3 kcal mol -1 stabilization resulting from an additional three hydrogen bonds between the uncharged primary and secondary hydroxyl groups. Charge delocalization by both the first and second solvation shells may be used to facilitate... 

carbonylation of methanol in homogenous phase is one of the major routesfor production of acetic acid. Amongst group VIII metal catalysts used in this process iridium has displayed the best capabilities. To investigate effect of operating parameters like: temperature, pressure, methyl iodide, methyl acetate, iridium, ruthenium, and water concentrations on the reaction rate, experimental design for this system based upon central composite design (CCD) was utilized. Statistical rate equation developed by this method contained individual, interactions and curvature effects of parameters on the reaction rate. The model with p-value less than 0.0001 and R 2 values greater than 0.9; confirmeda... 

With respect to the influence of nanoparticles on mass transfer characteristics, limited number of studies available in the literature, deal primarily with gas-liquid systems. In this work, mass transfer performance and hydrodynamic characteristics including static and dynamic dispersed phase hold-ups of nanofluids have been investigated for pulsed liquid-liquid extraction column (PLLEC). The nanofluids used were prepared by dispersing SiO2 nanoparticles of 0.01, 0.05 and 0.1 volume percent with two different hydrophobicities in kerosene as base fluid using ultrasonication. UV-vis spectrophotometer was also used for evaluation of the nanofluids stability. The results were compared with... 

The water-gas shift reaction occurs competitively to the main reaction of the Ir-catalysed methanol carbonylation process. To study the effect of seven factors including temperature, pressure, iridium, ruthenium, methyl iodide, methyl acetate and water concentrations on the formation of hydrogen and carbon dioxide as a result of the water-gas shift reaction and other side reactions in the carbonylation of methanol to acetic acid, the experimental design method combined with response surface methodology (RSM) was utilised. Central composite design at five levels (with α=1.63) was used to design experiments. A quadratic model that included the main and interaction effects of variables for H 2... 

In this study, central composite design (CCD) at five levels (-1.63, -1, 0, +1, +1.63) combined with response surface methodology (RSM) have been applied to optimise methanol carbonylation using a ruthenium-promoted iridium catalyst in a homogenous phase. The effect of seven process variables, including temperature, pressure, iridium, ruthenium, methyl iodide, methyl acetate and water concentrations, as well as their binary interactions, were modelled. The determined R 2 values greater than 0.9 for the rate and methane formation data confirmed that the quadratic equation properly fitted the obtained experimental data. The optimum conditions for maximum rate and minimum methane formation were... 

Introduction - Recently, there have been growing attention on the modification and optimisation of new extraction and quantification methods, caused by the lack of environmentally friendly methodologies for the extraction of phytochemicals from complex matrices. In the case of pharmaceutical compounds, not only the extraction procedure but also the analysis method should be efficient, precise, fast and easy.Objectives - The essential pharmaceutical characteristics and trace concentration of withanolides led us to modify and optimise the previously reported extraction and quantification procedure for withaferin A (WA) as a candidate for withanolides.Matrial and methods - The WA from the... 

Magnetite nanoparticles with an average particle size of 28.8 nm were synthesized, coated with oleic acid, and characterized using various techniques such as DLS, FT-IR, SEM, XRD, VSM, and UV-Vis analysis. A nanofluid consisting of synthesized nanoparticles and 5 wt % acetic acid in toluene as the dispersed phase was prepared and used in the chemical test system, Toluene-Acetic Acid-Water, for the single drop extraction in the presence and absence of an external oscillating magnetic field. Influences of various operating and design parameters such as nanoparticle concentration, drop diameter, and the applied current and frequency on the overall mass-transfer coefficients for the... 

Hydrophobic titania nanoparticles were synthesized by a novel in situ sol-gel method and applied in a single drop liquid-liquid extraction column to enhance the overall dispersed-phase mass transfer coefficient (Kod). The chemical system of toluene, acetic acid and water was used, and the direction of solute (acetic acid) mass transfer was from dispersed phase, including: toluene and acetic acid to the continuous phase of water. For such system, much of the mass transfer resistance exists in the dispersed phase, which is nonpolar organic liquid. Hence, modified titania nanoparticles (MTNP's), prepared by sol-gel route, in five different concentrations of 0.001–0.005 wt.% were added in the... 

Self-assembled dandelion-like hydroxyapatite (HAp) nanostructures were successfully synthesized via a mild template-free hydrothermal process, using ethylenediaminetetraacetic acid (EDTA) as the surfactant. The obtained dandelion-like HAp nanostructures were between 5 and 8 μm in diameter and were composed of radially oriented nanorods with an average diameter of about 200 nm. The X-ray diffraction analysis and Fourier transform infrared spectroscopy were used to characterize the crystalline phase and purity of the synthesized nanostructures. The Brunauer-Emmett-Teller surface area of the dandelion-like nanostructures was measured to be about 39 m2/g. The results of thermal analysis revealed... 

A linear and non-linear quantitative structure-activity relationship (QSAR) study is presented for modeling and predicting heparanase inhibitors' activity. A data set that consisted of 92 derivatives of 2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid, furanyl-1,3-thiazol-2-yl and benzoxazol-5-yl acetic acids is used in this study. Among a large number of descriptors, four parameters classified as physico-chemical, topological and electronic indices are chosen using stepwise multiple regression technique. The artificial neural networks (ANNs) model shows superiority over the multiple linear regressions (MLR) by accounting 87.9% of the variances of antiviral potency of the heparanase... 

An immersed solvent microextraction (SME) method was successfully developed for the trace enrichment of s-triazine herbicides from aquatic media. A microdrop of butyl acetate was applied as the extraction solvent. After extraction, the microdrop was introduced directly into a gas chromatography-mass spectrometry (GC-MS) injection port. Some important extraction parameters such as type of solvent, extraction time, stirring rate, and temperature were investigated and optimized. The highest possible microdrop volume of 3 μl, a sampling temperature of 60°C, and use of butyl acetate are major parameters to obtain high enrichment factors. The enrichment factor and linearity was studied by... 

Objective: Crohn's disease (CD) is one the important illnesses can affect any part of the gastrointestinal tract. CD is not easily diagnosed using the clinical tests. Thus, the discovery of proper methods would be a major step towards CD diagnosis. The aim of this study was to seek the metabolic biomarkers causes of CD compare to control group. Materials and Methods: In present study, we employed metabolic profiling using proton nuclear magnetic resonance spectroscopy (1HNMR) to find metabolites in serum which are helpful for the diagnosis of CD. Classification of CD and healthy subject was done using classification and regression trees (CART). The metabolites that caused changes in people... 

In this research, a two-stage process consisting of cultivation in nutrient rich and nitrogen starvation conditions was employed to enhance lipid production in Chlorella vulgaris algal biomass. The effect of supplying different organic and inorganic carbon sources on cultivation behavior was investigated. During nutrient sufficient condition (stage I), the highest biomass productivity of 0.158. ±. 0.011. g/L/d was achieved by using sodium bicarbonate followed by 0.130. ±. 0.013, 0.111. ±. 0.005 and 0.098. ±. 0.003. g/L/d for sodium acetate, carbon dioxide and molasses, respectively. Cultivation under nitrogen starvation process (stage II) indicated that the lipid and fatty acid content... 

Sulfur mustard (SM) is a vesication chemical warfare agent for which there is currently no antidote. Despite years of research, there is no common consensus about the pathophysiological basis of chronic pulmonary disease caused by this chemical warfare agent. In this study, we combined chemometric techniques with nuclear magnetic resonance (NMR) spectroscopy to explore the metabolic profile of sera from SM-exposed patients. A total of 29 serum samples obtained from 17 SM-injured patients, and 12 healthy controls were analyzed by Random Forest. Increased concentrations of seven amino acids, glycerol, dimethylamine, ketone bodies, lactate, acetate, citrulline and creatine together with the... 

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... 

In this study, two moving-bed biofilm reactors (MBBR1 and MBBR2) filled with different size of carrier media (Kaldnes K1 and Kaldnes K1 micro, respectively) were subjected to soluble (sugar and sodium acetate (Ac)) substrate and mixture of soluble and particulate (particulate potato starch (PS)) substrate in a very high organic loading rate (12 kgCOD/m3·d) at different temperatures (26 and 15°C, in MBBR1 and MBBR2, respectively). The effects of carrier type and substrate on biofilm structure and reactor performance have been studied. Starch was removed by adsorption at the biofilm surface and hydrolyzed which caused substrate gradient in MBBR1, however, hydrolyzed uniformly within biofilm in... 

The present work deals with a novel approach for grafting a sol-gel based sorbent, using diazonium salts for preparation of an unbreakable capillary microextraction (CME) device in on-line combination with high performance liquid chromatography (HPLC). The use of diazonium salts modifier allowed all types of metallic and non-metallic substrates to be used without any limitation. Substrates including copper, brass, stainless steel and polytetrafluoroethylene (PTFE) were chosen to be functionalized by chemical or electrochemical reduction of 4-amino phenyl acetic acid. Then, 3-(trimethoxysilyl)propylamine (3TMSPA) was selected as the precursor and the only reagent for preparation of the... 

Wastewater of purified terephthalic acid (PTA) from a petrochemical plant was examined in a membrane-less single chamber microbial fuel cell for the first time. Time course of voltage during the cell operation cycle had two steady phases, which refers to the fact that metabolism of microorganisms was shifted from highly to less biodegradable carbon sources. The produced power density was 31.8 mW m-2 (normalized per cathode area) and the calculated coulombic efficiency was 2.05 % for a COD removal of 74 % during 21 days. The total removal rate of different pollutants in the PTA wastewater was observed in the following order: (acetic acid) > (benzoic acid) > (phthalic acid) > (terephthalic... 

The electrochemical oxidation of sumatriptan on the surface of carbon paste electrode modified with multi-walled carbon nanotube and cobalt methyl-salophen complex is studied by using cyclic voltammetry and polarization studies. The results indicate that the drug is irreversibly oxidized in a one electron oxidation mechanism. It was found that the peak potential shifted negatively with increasing pH, confirms that H + participate in the oxidation process. The electrode is shown to be very effective for the detection of sumatriptan in the presence of other biological reductant compounds. The prepared modified electrode exhibits a very good resolution between the voltammetric peaks of... 

Fuzzy C-means clustering (FCM) is proposed as a promising method for the clustering of chromatographic fingerprints of complex samples, such as essential oils. As an example, secondary metabolites of 14 citrus leaves samples are extracted and analyzed by gas chromatography-mass spectrometry (GC-MS). The obtained chromatographic fingerprints are divided to desired number of chromatographic regions. Owing to the fact that chromatographic problems, such as elution time shift and peak overlap can significantly affect the clustering results, therefore, each chromatographic region is analyzed using multivariate curve resolution-alternating least squares (MCR-ALS) to address these problems. Then,...