Sharif Digital Repository

In this paper, a new correlation to calculate the thermal conductivity of supercritical carbon dioxide based on 668 data points from the literature is introduced. The proposed correlation is valid in temperature range from 310 to 960 K, and pressures range between 7.4 and 210 MPa. The average absolute error of the model was found to be 2.7 and 2.4% in the comparison with the literature and NIST data respectively, which demonstrates superiority of the model over other methods  

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... 

An experimental flow-type apparatus has been tested for the separation of phenanthrene from a mixture of solids (phenanthrene, anthracene, and carbazole) and also from anthracene oil of the Isfahan Coal Tar Refining Company based on retrograde crystallization phenomena in supercritical carbon dioxide. The results show that by exploiting the crossover effect it is possible to obtain (82 and 24) mass % of phenanthrene from the solid mixture and anthracene oil, respectively, with a single temperature cycle  

Supercritical fluid extraction (SFE) is a relatively new separation technique that has received much attention in recent years. This process is an alternative to distillation or liquid extraction. Its main advantage over the conventional ones is that the dissolved extract may be completely separated from the supercritical fluid simply by decreasing the pressure. In recent years considerable effort has been devoted to the measurement of equilibrium solubility data for solids in supercritical fluids. A coal tar distillate, anthracene oil, which contains 34.46 mass-% phenanthrene, 33.8 mass-% anthracene, 13.89 mass-% carbazole and other impurities, was used as the model mixture. In this study,... 

Classical molecular dynamics simulations are used to compute the solvation free energy of two pharmaceutical solids, namely ibuprofen and acetaminophen in carbon dioxide (CO2), over the density range of interest in supercritical processes. In order to examine the influence of the solvent model on the resulting free energies, three popular CO2 models (Zhang, EPM2, and TraPPE) are studied. Relatively large discrepancies for the solvation free energy exist between these CO2 models, suggesting that the former is sensitive to the different balances between dispersive and electrostatic forces used in these models. In particular, for the solvation of the highly polar (dipole moment of ∼5.2 Debye)... 

A new simple and explicit reduced temperature and reduced pressure function has been proposed in the present study for modifying Redlich-Kwong equation of state (EoS) to calculate the density of carbon dioxide in the supercritical region. The average absolute error of the model was found to be 1.63 and 2.07% in the comparison with the literature and NIST density data respectively, which demonstrates superiority of the model over other EoSs  

In this study, the essential oil of aerial parts species of a plant called Spearmint was extracted by CO 2 to optimize the results of the supercritical extraction process. In order to achieve maximum total yield extraction and SF-CO 2 concentration, tests were done in a laboratorial pilot considering the Taguchi method under following condition: pressure. 90,100,140,170 bar, temperature. of 35, 40, 45, 50 °C, mean particles size: 250,500,710,1000 μm, flow rate 1,3,5,8 ml/s and dynamic time 30,50,90,120 min. The optimizing conditions for SCE and SF-CO 2 concentration are: 90 bar, 45 °C, 500 μm, 5 ml/s, 120 min and 90 bar, 35 °C, 250 μm, 1 ml/s, 30 min. SCE total yield and CO 2 concentration... 

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... 

Extraction of the essential oil from a medicinal plant called Dracocephalum kotschyi Boiss was performed by green technology of supercritical carbon dioxide (SC-CO2) extraction. A Taguchi orthogonal array design with an OA16 (45) matrix was used to evaluate the effects of five extraction variables: pressure of 150-310bar, temperature of 40-60°C, average particle size of 250-1000μm, CO2 flow rate of 2-10ml/s and dynamic extraction time of 30-100min. The optimal conditions to obtain the maximum extraction yield were at 240bar, 60°C, 500μm, 10ml/s and 100min. The extraction yield under the above conditions was 2.72% (w/w) which is more than two times the maximum extraction yield that has been... 

The solubility of acetaminophen in SuperCritical-Carbon Dioxide (SC- CO 2) with and without menthol as a cosolvent was measured at various temperatures (313, 328 and 343) K, and within pressures ranging from (10 to 25) MPa. It should be stated that the cosolvent, menthol, has chiral isomers with different melting points. Therefore, the effects of both menthol (I) with a lower melting point and menthol (II) with a higher melting point, as cosolvents on the solubility of acetaminophen in SC- CO 2, were studied. The experimental data collected in this work were obtained using a static flow apparatus. The experiments were replicated at least three times and the data reported are the average of... 

Generally, there are different enhanced oil recovery (EOR) methods. One of the most promising EOR method is the gas injection especially carbon dioxide (CO2) injection since it introduce several unique characteristic desired for higher tertiary oil recovery. In this study, the performance and feasibility of supercritical carbon dioxide (SC-CO2) and supercritical nitrogen (SC-N2) injection to enhanced oil recovery was investigated. In this regard, swelling tests and core flooding experiments were performed to find out whether the injections of these gases are efficient to recover trapped oil in the reservoir. Based on the experimental results, the possible active mechanisms were discussed on...