Sharif Digital Repository

HYPOTHESIS: The saltwater-oil interface is of broad implication in geochemistry and petroleum disciplines. To date, the main focus has been on the surface contribution of polar, heavy compounds of crude oil, widely neglecting the role of non-polar hydrocarbons. However, non-polar compounds are expected to contribute to characteristics of oil-brine interfaces. METHODOLOGY: Utilizing molecular dynamics simulation, we aim to characterize ion behavior adjacent to hydrophobic organic phases. Concerning natural environments, NaCl, CaCl2 and Na2SO4 electrolytes at low (5 wt%) and high (15 wt%) concentrations were brought in contact with heptane and/or toluene which account for aliphatic and... 

Like-charge ion pairing is commonly observed in protein structures and plays a significant role in biochemical processes. Density functional calculations combined with the conductor-like polarizable continuum model were employed to study the formation possibilities of doubly charged noncovalently linked complexes of a series of model compounds and amino acids in the gas phase and in solution. Hydrogen bond interactions were found to offset the Coulombic repulsion such that cation-cation clusters are minima on the potential energy surfaces and neither counterions nor solvent molecules are needed to hold them together. In the gas phase the dissociation energies are exothermic, and the... 

Synchronous heterogeneous catalytic hydrogenation of cyclohexene and acetone, catalyzed by Pt/Al2O3, was carried out in solutions of 2-hydroxy ethylammonium formate (a room temperature ionic liquid, RTIL) with ethanol and propan-1-ol at 25 °C. Rate constants and selectivity of the reaction (relative to cyclohexene hydrogenation) increase with mole fraction of the ionic liquid (IL). The reactants tendency to the catalyst surface increases by addition of the ionic liquid and thus the reaction rate increases, especially for cyclohexene hydrogenation. Consequently the selectivity to cyclohexene hydrogenation was increased. Single-parameter correlations of log k vs. π* (dipolarity/polarizibility)... 

A new gelator based of oleylamide has been introduced, which was gelled nonpolar hydrocarbon and CCl4 solvents through self-assembly. Also, the gelator formed a two-component hydrogel in combination with SDS, an anionic surfactant. UV-Vis studies revealed that the H-type and J-type aggregation of organogels in hexane and hydrogel in water, respectively. The xerogel, obtained by evaporating the solvent of organogel, selectively gelled and adsorbed oil spills on water surfaces. The effect of the various parameters, including temperature, water acidity and pH on the oil spill adsorption was studied, revealing the high ability of the xerogel to removing the oil contamination from water in up to... 

We present gas sensing property of carbon nanotubes (CNTs) polymethylmethacrylate (PMMA) composite as the active element for acetone vapour detection at room temperature. The polymeric films were formed by spin coating method on SiO2 substrates. Then they were activated by dropping the CNTs suspension in acetone on the PMMA films. The CNT/PMMA films were characterised by SEM, TEM and Raman spectroscopy. Variation of film's electrical resistance after exposure polar and non-polar gases is utilised as the principle of gas sensing. The experimental results showed that the samples present chemical selectivity and reversibility toward polar gases especially acetone vapour  

A simple functional form for a general equation of state based on an effective near-neighbor pair interaction of an extended Lennard-Jones (12,6,3) type is given and tested against experimental data for a wide variety of fluids and solids. Computer simulation results for ionic liquids are used for further evaluation. For fluids, there appears to be no upper density limitation on the equation of state. The lower density limit for isotherms near the critical temperature is the critical density. The equation of state gives a good description of all types of fluids, nonpolar (including long-chain hydrocarbons), polar, hydrogen-bonded, and metallic, at temperatures ranging from the triple point... 

Polyurethane elastomer networks were designed and synthesized based on hydroxyl terminated polybutadiene/polypropyleneoxide (HTPB/PPO) mixtures, 2,4-toluene diisocyanate and 1,4-butanediol. Various networks with different molar ratio of HTPB to PPO (0/100, 25/75, 50/50, 75/25 and 100/0) had been prepared. Depending on the length of soft segment, average functionality of polyol mixtures, mechanical and thermal properties of samples were varied. Our observations confirmed that final properties of the networks can be attributed to two synergistic factors: (a) formation of chemical network (crosslinking) and (b) soft segment length. An optimum composition was found. This optimum composition... 

The gas chromatography retention indices of 100 different components of essential oils, on three columns with stationary phases of different polarities, were used to develop robust quantitative structure-retention relationship (QSRR) models. Two linear models with only one variable, i.e. solvation entropy, were developed, which explain 95 and 94% of variances of the test set for dimethyl silicone and dimethyl silicone with 5% phenyl group columns, respectively. These models are extremely simple and easy to interpret, but they show higher errors compared with more robust models such as partial least square (PLS) and ridge regressions. For the third column (polyethylene glycol (PEG)), 24... 

To evaluate the selectivity and efficiency of solid phase microextraction (SPME) fiber coatings, synthesized by sol-gel technology, roles of precursors and coating polymers were extensively investigated. An on-line combination of capillary microextraction (CME) technique and high performance liquid chromatography (HPLC) was set up to perform the investigation. Ten different fiber coatings were synthesized in which five of them contained only the precursor and the rests were prepared using both the precursor and coating polymer. All the coatings were chemically bonded to the inner surface of copper tubes, intended to be used as the CME device and already functionalized by self-assembly... 

A method based on solid-phase microextraction (SPME) followed by on-fiber derivatization and gas chromatography-mass spectrometry detection (GC-MS) for determination of phenol in air was developed. Three different types of SPME fibers, polar and non-polar poly(dimethylsiloxane) (PDMS) and polyethylene glycol (PEG) were synthesized using sol-gel technology and their feasibility to the sampling of phenol were investigated. Different derivatization reagents for post on-fiber derivatization of phenol were studied. Important parameters influencing the extraction and derivatization process such as type of fiber coating, type and volume of derivatizing reagent, derivatization time and temperature,...