Abstract: The knowledge of soil–reinforcement interaction parameters is particularly important in the design of reinforced soil structures. The pull-out test is one of the most widely used tests in this regard. The results of tensile tests may be very sensitive to boundary conditions, and more research is needed for a better understanding of the pull-out response of reinforcement, so numerical analysis using the finite element method can be a useful tool for the understanding of the pull-out response of soil-geogrid interaction. The main objective of the present study is to compare the numerical and experimental results of a pull-out test on geogrid-reinforced sandy soils interactions. Plaxis 2D finite element software is used for simulation. In the present study, the pull-out test modeling has been done on sandy soil. The effect of geogrid hardness was also investigated by considering two different types of geogrids. The numerical results curve had a good agreement with the pull-out laboratory results.
Abstract: In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.
Abstract: The mixed micellization of adiphenine hydrochloride (ADP) with 1-decyl-3-methylimidazolium chloride (C10mim.Cl), was investigated at different mole fractions and temperatures by surface tension measurements. The synergistic behavior (i.e., non-ideal behavior) for binary mixtures was explained by the deviation of critical micelle concentration (cmc) from ideal critical micelle concentration (cmc*), micellar mole fraction (Xim) from ideal micellar mole fraction (Xiideal), the values of interaction parameter (β) and activity coefficients (fi) (for both mixed micelles and mixed monolayer). The excess free energy (ΔGex) for the ADP- C10mim.Cl binary mixtures explain the stability of mixed micelles in comparison to micelles of pure ADP and C10mim.Cl. Interfacial parameters, i.e., Gibbs surface excess (Гmax), minimum head group area at air/ water
interface (Amin), and free energy of micellization (ΔG0m) were also evaluated for the systems.
Abstract: There are many difficulties in the purification of raw components and products. However, researchers are seeking better ways for purification. One of the recent methods is extraction using supercritical fluids. In this study, the phase equilibria of benzoic acid -supercritical carbon dioxide system were investigated. Regarding the phase equilibria of this system, the modeling of solid-supercritical fluid behavior was performed using the Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) and Peng-Robinson equations of state (PR EoS). For this purpose, five PC-SAFT EoS parameters for pure benzoic acid were obtained using its experimental vapor pressure. Benzoic acid has association sites and the behavior of the benzoic acid-supercritical fluid system was well predicted using both equations of state, while the binary interaction parameter values for PR EoS were negative. Genetic algorithm, which is one of the most accurate global optimization algorithms, was also used to optimize the pure benzoic acid parameters and the binary interaction parameters. The AAD% value for the PC-SAFT EoS, were 0.22 for the carbon dioxide-benzoic acid system.
Abstract: Group contribution based models are widely used in
industrial applications for its convenience and flexibility. Although a
number of group contribution models have been proposed, there were
certain limitations inherent to those models. Models based on group
contribution excess Gibbs free energy are limited to low pressures and
models based on equation of state (EOS) cannot properly describe
highly nonideal mixtures including acids without introducing
additional modification such as chemical theory. In the present study
new a new approach derived from quantum chemistry have been used
to calculate necessary EOS group interaction parameters. The
COSMO-RS method, based on quantum mechanics, provides a
reliable tool for fluid phase thermodynamics. Benefits of the group
contribution EOS are the consistent extension to hydrogen-bonded
mixtures and the capability to predict polymer-solvent equilibria up to
high pressures. The authors are confident that with a sufficient
parameter matrix the performance of the lattice EOS can be improved
significantly.