Sharif Digital Repository

This research provides an atomistic picture of the role of ions in modulating the microstructural features of an oil-contaminated calcite surface. This is of crucial importance for the rational design of ion-engineered waterflooding, a promising technique for enhancing oil recovery from carbonate reservoirs. Inspired by a conventional lab-scale procedure, an integrated series of molecular dynamics (MD) simulations were carried out to resolve the relative contribution of the major ionic constituent of natural brines (i.e., Na+, Cl-, Mg2+, Ca2+, and SO42-) when soaking an oil-bearing calcite surface in different electrolyte solutions of same salinity, namely, CaCl2, MgCl2, Na2SO4, MgSO4, and... 

Background: Oral rehydration solution (ORS) is a form of oral rehydration therapy (ORT) for diarrhoea that has the potential to drastically reduce child mortality; yet, according to UNICEF estimates, less than half of children younger than 5 years with diarrhoea in low-income and middle-income countries (LMICs) received ORS in 2016. A variety of recommended home fluids (RHF) exist as alternative forms of ORT; however, it is unclear whether RHF prevent child mortality. Previous studies have shown considerable variation between countries in ORS and RHF use, but subnational variation is unknown. This study aims to produce high-resolution geospatial estimates of relative and absolute coverage of... 

In this paper, we aim to account for the partitioning of finite sized ions and electric double layer (EDL) overlapping effects on the electrostatics and hydrodynamics of soft nanofluidics by stablishing a modified Poisson-Boltzmann (MPB) equation enjoying mean field approach. The application of the present MPB equation enables us to describe the interaction between the steric effect and electrostatic repulsion of EDL ions due to permittivity difference of polyelectrolyte layer (PEL) and electrolyte solution. Utilizing the Debye-Hückel approximation pertinent to low surface potentials, we analytically derive the solutions of electric potential and velocity profiles of mixed electroosmotic and... 

It has been attempted to gain a new viewpoint in transient cell modeling of vanadium redox flow battery. This has been achieved by considering electrochemical relations along with conceptual electrical circuit of this kind of battery. The redox flow battery is one of the best rechargeable batteries because of its capability to average loads and output power sources. A model of transient behavior is presented in this paper. The transient features are considered as the most remarkable characteristics of the battery. The chemical reactions, fluid flow, and electrical circuit of the structure govern the dynamics. The transient behavior of the redox flow battery based on chemical reactions is... 

Oil recovery from carbonate reservoirs can be enhanced by altering the wettability from oil-wet toward water-wet state. Recently, silica nanoparticle (SNP) suspensions are considered as an attractive wettability alteration agent in enhanced oil recovery applications. However, their performance along with the underlying mechanism for wettability alteration in carbonate rocks is not well discussed. In this work, the ability of SNP suspensions, in the presence/absence of salt, to alter the wettability of oil-wet calcite substrates to a water-wet condition was investigated. In the first step, to ensure that the properties of nanofluids have not been changed during the tests, stability analysis... 

Thermal transport characteristics of electroosmotic flow of power-law fluids in the presence of pressure gradient through a slit microchannel are studied in this paper. Considering a fully developed flow with a constant wall heat flux as the boundary condition, the governing equations are numerically solved by means of the finite difference method. A complete parametric study is done in order to investigate the effects of different flow parameters on the thermal behaviors of the flow. The results show that the non-Newtonian characteristic of the fluid can influence the thermal behaviors of the flow by affecting the rate of heat convection and viscous dissipation; however, its influence... 

Saturation molality of sodium chloride in mixed aqueous electrolyte solutions containing NaCl, CaSO4 and Na2SO4 was measured at atmospheric pressure over the wide range of temperatures using an equilibrium cell equipped with an accurate temperature control system. The measurements were carried out at different CaSO4 and Na2SO4 concentrations. In order to check the repeatability of the experimental data for the saturation molality of NaCl, the experiments were replicated three times and the values reported were the average of the replicas. To model the data generated in this work, the PDH+UNIFAC-Dortmund activity coefficient model was used. The model used to predict the mean ionic activity... 

TiO2 a nanotube array was prepared using an anodization process. The process proceeded in a two-electrode cell containing of platinum sheet as the cathode electrode. Two phosphate-base electrolyte solutions containing different amounts of HF and NH4F were prepared. Different concentration of fluorine ions were examined in respected electrolytes. Current transient techniques were used to produce the TiO2 nanotubes at constant voltage of 18-25V. It was revealed that anodization at 18-22V, in so-called electrolytes would end up to nano-tubular structure. However the tubular structure prepared at 20V and from phosphate electrolyte containing of 0.5 wt% NH4F as well as 0.5 wt% HF, was recognized... 

In this study, the values of the surface tension for a number of single aqueous electrolyte solutions were measured at various temperatures and electrolyte concentrations using the well-known and computer-aided pendant-drop method. In order to conduct the experimental measurements, a high-pressure IFT-700 apparatus, equipped with a view cell and a data acquisition system, was used. The systems studied in this study were aqueous solutions of KCl, NaCl, CaCl 2, and Na 2SO 4. The pooled standard deviation and the confidence limit of the surface-tension data for a 95 % confidence level were determined to be 0.17mN · m -1 and σ̄ ± 0.19, respectively. It should be noted that while the surface... 

In this paper, a new Gibbs energy model is proposed to study the thermophysical properties of aqueous electrolyte solutions at various temperatures. The proposed model assumes that the electrolytes completely dissociate in solution. The model also has two temperature-independent adjustable parameters that were regressed using experimental values of the mean ionic activity coefficients (MIAC) for 87 electrolyte solutions at 298.15 K. Results from the proposed model for the MIAC were compared with those obtained from the E-Wilson, E-NRTL, Pitzer and the E-UNIQUAC models, and the adjustable model parameters were used directly to predict the osmotic coefficients at this temperature. The results... 

Experimental values for surface tension of single and mixed electrolyte solutions were correlated using the models based on the perturbation theory. The Mean Spherical Approximation (MSA) model, coupled with the Ghotbi-Vera (GV) and the Mansoori et al. (BMCSL) equations of state, were used to correlate the experimental values of the surface tension. The results showed that the models can favourably correlate the experimental values for single electrolyte solutions. However, it was observed that the GV-MSA model can more accurately predict the surface tension for single electrolytes, especially at higher concentrations. Two different expressions for concentration dependency of cation hydrated... 

In this work, the Ion Pair Modified Ghotbi-Vera Mean Spherical Approximation (IP-MGV-MSA) model was proposed to correlate the mean ionic activity coefficients (MIAC) for a number of symmetric and asymmetric aqueous electrolyte solutions at 25 °C. The new model is based on the recently proposed MGV-MSA model by Mortazavi-Manesh et al. In the IP-MGV-MSA model, the effects arising from the ion pair formation in the electrolyte solution was taken into account. Also, in the proposed model, while the cation diameter as well as the relative permittivity of water was considered to be dependent on electrolyte concentration, the anion diameter was independent of electrolyte concentration. The results... 

In this work, the modified Wilson model was used to obtain the activity coefficients of amino acids and simple peptides in non-electrolyte aqueous solutions. The Wilson model was modified using the new local mole fraction proposed by Zhao et al. and non-random case for the reference state. The binary interaction parameters (BIP) of the modified Wilson model for amino acid-water pairs were obtained using the experimental data of the activity coefficients for amino acids available in the literature. The modified Wilson model was also used to correlate the solubility of amino acids in water and the values of Δh/R, Δs/R, and Δg/R of the solutions studied were reported. The results obtained... 

In this work we have applied the Dense System Equation of State (DSEOS) to electrolyte solutions. We have found that this equation of state can predict the density of electrolyte solutions very accurately. It has been tested for different electrolytes solutions at different temperatures and compositions. A hypothetical binary model has been applied to find the dependencies of parameters of this equation of state on solution temperature and composition. Using such a simple model the heat capacity of NaCl solution was calculated for which the absolute percent deviation is less than 2 %. The DSEOS is tested for the following electrolytes: Na2SO4, MgCl2, MgSO4, KCl, NaCl, and NaBr. We found that... 

In this work the effect of electrolytes on hydrate formation was investigated. To do so, a new model was used in predicting the hydrate formation conditions in presence of both single and mixed electrolyte solutions. The new model is based on the van der Waals - Platteeuw hydrate equation of state. In order to evaluate the values for the activity of water in electrolyte solutions the simplified version of the Ghotbi-Vera Mean Spherical Approximation (SGV-MSA) model was used. According to the SGV-MSA model the ions in the solutions are considered as charged hard spheres with different sizes. The values of the parameters for the SGV-MSA model are independent of temperature and depend only on... 

In this work a modified form of the Ghotbi-Vera Mean Spherical Approximation model (MGV-MSA) has been used to correlate the mean ionic activity coefficients (MIAC) for a number of symmetric and asymmetric aqueous electrolyte solutions at 25 °C. In the proposed model the hard sphere as well as the electrostatic contributions to the MIAC and the osmotic coefficient of the previously GV-MSA model has been modified. The results of the proposed model for the MIAC of the electrolyte solutions studied in this work are used to directly calculate the values of the osmotic coefficients without introducing any new adjustable parameter. In the MGV-MSA model the cation diameter as well as the relative... 

An equation of state based on the statistical associating fluid theory for potentials of variable range (SAFT-VR) is used to model 7 hydrogen-bonding solvents and 23 electrolyte solutions. Solvent-solvent hydrogen bonding interactions are explicitly taken into account as in other versions of the SAFT approach. In addition, long-range Coulombic interactions between ionic species are accounted for using the non-restricted mean-spherical approximation, while solvent-solvent and solvent-ion dispersion interactions are included and are treated using Yukawa potentials. Previously a similar approach had been proposed in which the dispersion interactions were treated using square-well potentials. In... 

In this work the Ghotbi-Vera mean spherical approximation (GV-MSA) model, coupled with two different expressions for the cation-hydrated diameters, was used in predicting the mean ionic activity coefficients (MIAC) of electrolytes for a number of the mixed-solvent and mixed-salt electrolyte solutions at 25 °C. In all cases the cation diameters in solutions changed with concentration of electrolyte while the anion diameters were considered to be constant and equal to the corresponding Pauling diameters. In application of the GV-MSA model to the electrolyte systems, two different expressions were used for concentration dependency of cation-hydrated diameters, i.e., the GV-MSA1 and GV-MSA2... 

The GV-MSA, the BMCSL-MSA and the Pitzer models were used to correlate the individual, the mean ionic activity coefficients and the osmotic coefficients of symmetric and asymmetric electrolyte solutions. In order to compare the results obtained from the GV-MSA with those obtained from the Pitzer and the BMCSL-MSA models, the same experimental data and the same minimization procedure were used and the new sets of parameters for the BMCSL-MSA and the Pitzer models were also reported. The values for the osmotic coefficients of electrolyte solutions were calculated directly using the values of the mean ionic activity coefficients obtained from the models studied in this work. The results for the... 

The non-primitive mean spherical approximation (NP-MSA) based models were used to correlate the individual and the mean ionic activity coefficients of the symmetric and asymmetric aqueous electrolyte solutions. The results of the models for the mean ionic activity coefficients were directly used to calculate the osmotic coefficient for the electrolyte solutions studied in this work. In the NP-MSA models, the Ghotbi-Vera and the Boublik-Mansoori-Carnahan-Starling- Leland hard sphere equation of state as the reference system coupled with the non-primitive mean spherical approximation model (NP-GV-MSA and NP-BMCSL-MSA models, respectively). In correlating the mean ionic activity coefficients of...