پديدآورندگان :
Hosseini Seyedeh Zeinab zhosseini81@yahoo.com Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran; Fax: +98 511 8438032; Tel: +98 511 8432022; E-mail: , Bozorgmehr Mohammad Reza bozorgmehr@mshdiau.ac.ir Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran ;Fax: +98 511 8438032; Tel: +98 511 8432022 ; E-mail: , Masrurni Mahbubeh mah.masrour@gmail.com Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran; Fax: +98 511 8438032; Tel.: +98 511 8432022; E-mail: , Beyramabadi Safar Ali bozorgmehr@mshdiau.ac.ir Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran;Fax: +98 511 8438032; Tel: +98 511 8432022; E-mail:
چكيده فارسي :
The diffusion coefficient of the propranolol, phenazopyridine and methimazol in triple systems including drugs, carbon dioxide and co-solvent was calculated by molecular dynamics simulation. Methanol, Ethanol and Propanol were used as co-solvents. Density of designed systems was calculated at 65 ° C and pressures 122, 152, 182, 213, and 243 bar. There is a good agreement between the calculated density values and the experimental values of density. The results show that with increasing pressure, the error in the density values is reduced. Thus, the molecular dynamics simulation was carried out under supercritical (65 ° C, 243 bar) and subcritical (25 ° C, 1 bar) conditions. Calculating the diffusion coefficients of various system components indicates that the supercritical carbon dioxide diffusion coefficient is larger than the diffusion coefficient under subcritical conditions. The results also show that propanol has a greater effect on the diffusion coefficient of drugs, especially phenazopyridine. The diffusion coefficient of alcohols in the supercritical conditions is greater than their diffusion coefficient in subcritical conditions.
