Sharif Digital Repository

A discussion covers the general descriptions and basic properties of ionic liquids (IL); main application areas, e.g., solvent replacement, purification of gases, homogenous and heterogeneous catalysis, biological reactions media, and removal of metal ions; and results of the research and works relating to gas solubility measurement and thermodynamic modeling of gas solubility with focus on acid gas solubility in IL. This is an abstract of a paper presented at the CHISA 2012 - 20th International Congress of Chemical and Process Engineering and PRES 2012 - 15th Conference on Process Integration, Modelling and Optimisation for Energy Saving and Pollution Reduction (Prague, Czech Republic... 

Background and purpose of the study. Carbon nanotubes (CNTs) are emerging drug and imaging carrier systems which show significant versatility. One of the extraordinary characteristics of CNTs as Magnetic Resonance Imaging (MRI) contrasting agent is the extremely large proton relaxivities when loaded with gadolinium ion (Gdn 3+) clusters. Methods. In this study equated Gdn 3+ clusters were loaded in the sidewall defects of oxidized multiwalled (MW) CNTs. The amount of loaded gadolinium ion into the MWCNTs was quantified by inductively coupled plasma (ICP) method. To improve water solubility and biocompatibility of the system, the complexes were functionalized using diamine-terminated... 

Scale formation is one of the major problems in oilfields. Removal of scales is a difficult process due to their relative hardness and low solubility. Therefore it is valuable to find a method which can remove damages caused by scales. Ultrasonic radiation is known have the sufficient energy to remove the scales. Our purpose is to investigate the role of ultrasound on permeability increments due to scale removal. Some experiments were carried out to find these effects and observed that ultrasound has increased volumetric mass transfer, concentration and solubility limits. We also worked on a model presented by Tahmasebi et. al[2010] and applied changes on it to make it able to predict... 

The aim of this study is to simulate the self-assembly of the surfactant molecules with special chemical structure and bending stiffiness into bilayer membranes using a mesoscopic Dissipative Particle Dynamics (DPD) method. The surfactants are modeled with special chemical structure and bending stiffiness. To confirm that the novel model is physical, we determine the interaction parameters based on matching the compressibility and solubility of the DPD system with real physics of the uid. To match the mutual solubility for binary uids, we use the relation between DPD parameters and x-parameters in Flory-Huggins-type models. Unsaturated bonds can change the stiffiness of a lipid membrane,... 

CO2 sequestration in geological formations, such as aquifers, is known to be the best short-term solution to CO2 mitigation. Accurate description of CO2 solubility in brine is important for evaluating the capacity of aquifers to sequester CO2. Currently, EOS-based models are widely used in reservoir compositional simulators for this purpose. However, most of these models involve complex and iterative calculations which take too much time in case of large-scale flow simulation of geological CO2 storage. In this study, a neural network model is presented for prediction of CO2 solubility in brine which is highly accurate with less computational overhead  

An algorithm has been developed to investigate the effect of asphaltene precipitation on calculation of minimum miscibility pressure (MMP), which is one of the key design parameters of any gas injection projects. In fact, this algorithm is the extension of procedure suggested by Jaubert et al. for prediction of MMP whatever the displacement mechanism. The vapor-liquid equilibrium calculation and then liquid-liquid equilibrium calculation are required to be taken account to estimate the amount of asphaltene precipitation. The association equation of state (AEOS) has been applied to determine the phase behavior of asphaltene. The algorithm has been used for the MMP prediction of Weyburn... 

In this article, a new group contribution model is suggested for obtaining the thermodynamic properties of biomolecules in aqueous solutions. Accordingly, a Freed-FV model has been applied for the combinatorial free-volume term. The activity coefficients, solubilities, densities, and vapor pressures of amino acids and simple peptides in aqueous solutions were correlated, using the proposed group contribution model. Group interaction parameters of the proposed model were obtained by use of experimental data from amino acids available in the literature. The results demonstrate that the group contribution model can accurately correlate activity coefficient, solubility, density, and vapor... 

Recently, carbon dioxide (CO2) flooding into depleted reservoirs regardless of miscible or immiscible displacement is widely investigated not only to improve oil recovery but also to reduce the greenhouse effect of this gas produced by numbers of industries in the globe. In the light of this fact, in the first stage of this investigation, the minimum miscibility pressure (MMP) of CO2 and light crude oil (API° = 35) with low asphaltene content was determined at temperatures of 30, 50 and 80 °C using vanishing interfacial tension (VIT) method. The obtained results demonstrated that the MMP of the studied system is almost linear function of temperature with slope of 0.15 MPa/K. The interesting... 

In this research, the IFT behavior of two different specimens of W/O emulsion with distinctive soluble ingredients of water in contact with CO2 and N2 was examined. The Minimum Miscibility Pressure (MMP) of the mentioned gases with emulsion specimens were measured and compared with the case of the original crude oil with no water content. This study focuses on the quantity of water in the W/O emulsion specimens and its effects on IFT and MMP values. The IFT behavior of W/O emulsions was surveyed for two different cases of distinctive water soluble ingredients, i.e. sea water and reservoir brine. The tests were performed under high pressure-high temperature (HPHT) conditions utilizing... 

Molecular dynamics simulations were employed to both estimate the solubility of nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and lidocaine, in supercritical carbon dioxide and understand the underlying molecular-level driving forces. The solubility calculations involve the estimation of the solute's limiting activity coefficient, which may be computed using conventional staged free-energy calculations. For the case of lidocaine, wherein the infinite dilution approximation is not appropriate, we demonstrate how the activity coefficient at finite concentrations may be estimated without additional effort using the dilute solution approximation and how... 

The solubility of CO2 in the systems of CO2 + benzene, CO2 + n-hexane, and CO2 + toluene was meticulously measured at (293.15, 298.15, and 308.15) K and different pressures using a pressure-volume-temperature (PVT) apparatus. Also the effect of pressure on the solubility of CO2 in the organic solvents used in this work was investigated. The Peng-Robinson equation of state (PR EOS) with only one temperature-independent binary interaction parameter was used in correlating the experimental data. The results showed that the PR EOS can accurately correlate the experimental data for the solubility of CO2 in the organic solvents at high pressure. In case of the systems CO2 + benzene and CO2 +... 

The solubility of sulfur dioxide (SO2) and carbon dioxide (CO2) at P = 1 bar in a series of imidazolium-based room-temperature ionic liquids (RTILs) is calculated by Monte Carlo simulation in NPT ensemble using the OPLS-UA force field and Widom particle insertion method. The studied ILs were 1-butyl-3-methylimidazolium ([bmim]+) tetrafluoroborate ([BF4]-), [bmim]+ hexafluorophosphate ([PF 6]-), [bmim]+ bromide ([Br]-), [bmim]+ nitrate ([NO3]-), [bmim]+ bis-(trifluoromethyl) sulfonylimide ([Tf2N]-), and 1-ethyl-3-methylimidazolium tetrafluoroborate ([emim][BF4]). To validate the simulations, the liquid density of studied ILs and the solubility of CO2 in [bmim][PF6] was compared with... 

The absolute free energy of solvation of methane (CH4) and its fluorinated forms (CH3F, CH2F2, CHF3 and CF4) have been computed via statistical perturbation theory (SPT) in the NPT ensemble at four thermodynamical states (whitin liquid and supercritical regions), in the context of Monte Carlo Simulations. Thermodynamical interpretation of the observed trend in the absolute free energy of solvation in different states reveals an exothermic solvation with ΔSslv < 0 (entropically unfavorable solvation) that the intermolecular interactions play an important role in the solvation process. The fluorinated methanes are confirmed to control the mutual arrangement of neighboring CO2 molecules and the... 

Polyvinyl alcohol (PVA) thin films were reinforced by glutaraldehyde and multiwalled carbon nanotubes (MWCNTs) and then mechanical, water solubility, water swelling, water uptake, water vapor permeability, and antibacterial properties of the films were examined. Cross-linking by glutaraldehyde or incorporation of MWCNT caused a significant increase in tensile strength, decrease in elongation at break, and increase in Young's modulus of the PVA films, while MWCNTs were more effective rather than that of glutaraldehyde. Cross-linking by glutaraldehyde or incorporation of MWCNT caused a significant decrease in water solubility, water swelling and water uptake, with a similar manner.... 

In this study, interfacial tension measurement (IFT) is utilized to assess the impact of temperature, pressure, and paraffin type on a nitrogen injection process as an efficient enhanced oil recovery method. The pure and equilibrium densities of oil in contact with nitrogen are examined to find IFT behavior and gas solubility in oil. The minimum miscible pressure (MMP) of different systems has been measured using the vanishing interfacial tension technique. The experimental results show that IFT decreases linearly with pressure, with two different slopes. The results indicate that IFT values decrease linearly with temperature at different pressure conditions. The obtained IFT values for... 

Organometal halide perovskite solar cells have been constructed using soluble tetra-n-butyl-copper phthalocyanine as hole transporting material. Devices were constructed and characterized under ambient conditions of 50–60% ambient humidity. Soluble copper phthalocyanine gave a modest PCE of 7.3% but when a buffer layer of either Al2O3 or graphene oxide was introduced between the perovskite and the hole transporting layer the cell efficiency extensively increased and reached 14.4% in the presence of graphene oxide. Corresponding data obtained by employing the standard spiro-OMeTAD as hole transporter gave equivalent performance. Combination then of tetra-n-butyl-copper phthalocyanine with... 

Fluorescence spectroscopy in combination with circular dichroism (CD) spectroscopy were used to investigate the interaction of water-soluble amino acid Schiff base complexes, [Zn(L1,2)(phen)] where phen is 1,10-phenanthroline and H2L1,2 is amino acid Schiff base ligands, with bovine serum albumin (BSA) under the physiological conditions in phosphate buffer solution adjusted to pH 7.0. The quenching mechanism of fluorescence was suggested as static quenching according to the Stern-Volmer equation. Quenching constants were determined using the Stern-Volmer equation to provide a measure of the binding affinity between amino acid Schiff base complexes and BSA. The thermodynamic parameters ΔG, ΔH... 

Circular dichroism (CD) spectroscopy, cyclic voltammetry (CV) and differential pulse voltammetry (DPV) were used to investigate the interaction between copper(II) complex of compartmental Schiff base ligand (L), N,N′-bis(3-hydroxysalicylidene)ethylenediamine, and bovine serum albumin (BSA) in 0.1 mol dm-3 phosphate buffer solution adjusted to physiological pH 7.0 containing 20% (w/w) dimethylsulfoxide at room temperature. CD spectra show that the interaction of the copper(II) complex with BSA leads to changes in the α-helical content of BSA and therefore changes in secondary structure of the protein with the slight red shift (2 nm) in CD spectra. From the voltammetric data, i.e. changes in... 

In this study, the biological removal of styrene (STR) and ethylbenzene (EB) was investigated and the effect of carriers on the membrane fouling (MF) and the performance of two MBRs (with and without carrier) were examined. The flocculation ability, sludge particle size distribution (PSD), FTIR analysis, excitation-emission matrix (EEM) fluorescence spectroscopy, microscopic observations, microbial activities, microorganism population, filamentous bacteria, and sludge volume index (SVI) are considered to determine sludge characteristics. The results show that adding suitable dosage of carrier can reduce MF. It was also demonstrated that, biodegradation was the main mechanism for the STR in... 

Integrally skinned asymmetric membranes for the separation of O 2 and N 2 were fabricated by the phase inversion technique from polysulfone, polyetherimide, and polyimide. Two types of surface modifying macromolecules (SMMs) including hydrophilic SMM (LSMM) and charged SMM (cSMM) were synthesized and blended with the casting solution to modify the membrane surface. The cast film was then immersed in the first coagulant alcohol (methanol, ethanol, or isopropanol) for a predetermined period, before being immersed in the second coagulant (water). The SMMs used in these experiments were laboratory synthesized by the two-step process of polyurethane prepolymer synthesis and end capping, before...