behzad haghighi

This study presents the implementation of distinct fluid-fluid and wall-fluid interaction potentials to investigate the adsorption behavior of methane on a graphite surface. The Lennard-Jones (LJ) family of potentials with tunable softness and the Mie potential were utilized for fluid-fluid pair interactions, while Crowell-Steele (10-4) and Steele (10-4-3) potentials were employed for wall-fluid interactions. A parameter denoted as α was introduced to modulate the strength of wall-fluid attractions within the Steele (10-4-3) potential, enabling a transition from purely repulsive to strongly attractive wall-fluid interactions.Grand canonical Monte Carlo (GCMC) simulations were conducted to compute the isosteric heat of adsorption of methane on a graphite surface. These simulations were performed using an in-house Mathematica® code, which effectively incorporated the α parameter and accurately delineated fluid-fluid and wall-fluid interaction potentials. The results demonstrate precise estimation of the isosteric heat of adsorption, thereby validating the separation of interaction types and the efficacy of the proposed methodology.

Separation based on the adsorption of hydrogen and deuterium molecules in the binary mixtures were carried out by fifteen different zeolites at 77K and the ambient pressure using the classical Grand-Canonical Mont-Carlo simulation method. To simulate hydrogen and deuterium gases, their three-sites models were used to consider the effect of 77K as cryo-temperature. The separation factor was calculated based on the amount of adsorption of hydrogen and deuterium gases, the probability of energy distribution in the nano-cavities of zeolites and intermolecular, electrostatic, and van der Waals energies and the total energy of all systems were calculated. The results have shown that some zeolites, such as VSV, ZON, ACO and EUO, have a better ability to separate hydrogen and deuterium molecules with separation values between 1.28 and 1.46. Also, the temperature factor as a thermodynamic parameter as well as the chemistry of the nanometer cavities of zeolites and the shape variety of cavities in a zeolite can be effective on the adsorption of gases and therefore in their separation.

In this paper, the validity of Stokes-Einstein (SE) equation for estimating the transport properties (e.g. viscosity) of imidazolium-based ionic liquids [Cnmim]Br (n=2,4,5,6) was examined. In order to achieve this goal, the “hole theory” has been utilized for estimating the mean radius of hole. According to the hole theory formalism, the mean radius of hole is related to surface tension. To do so, the Fowler recipe of Kirkwood-Buff (FKB) equation is implemented the calculation of Lennard-Jones's contribution to surface tension of ILs. In the following, assessment of the SE equation is depicted by drawing of  versus . Our test confirms the linearity of diagram and then verifies the validity of the aforementioned approach. The results show that within the imidazolium family, as the cation alkyl chain length increases due to the increased Coulombic forces between the cation and the anion, surface tension decreases.

ABO/Rh incompatibilities are common causes of hemolytic disease of newborn. Alloimmunization due to minor RBC antigens may also cause severe hemolysis and hyperbilirubinemia necessitating exchange transfusion in the early neonatal period.

Here we report a rare case (first such report to our knowledge in Iran) of severe hemolytic disease of the newborn due to anti-Rh17 antibody (an antibody to the RhCc/Ee antigen protein) in a newborn with maternal blood group BRhd

Presenting this case would improve the insight and knowledge about managing severe hemolytic anemia due to minor group alloantibodies postnatally, and highlight the importance of prenatal surveillance and diagnosis for the optimal management of alloimmune hemolytic disease.

Due to some important applications of guanine electrode in scientific and technology research such as electro-chemical DNA based biosensors, and a problem of high redox potential of guanine (0.81 V), our research study concentrates on reducing guanine redox potential by substituting Cu, Ag, Au, CH3, C2H5 and Cl on sites of 1, 2 and 9 of guanine. A 5.0% reduction of redox potential for 9-Ag-guanine was the sign of favorable result. In order to have further lower potential, sliver clusters (Ag2 andAg3) were used. The obtained percentages of reduction of potentials were 53.6% and 36.8% for 9-Ag2 and 9-Ag3-guanine, respectively. In this research, Gaussian 09 was used and DFT was applied with long-range corrected xc-functional (LC-BLYP).