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فهرست مقالات

Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study


علمی-پژوهشی (وزارت علوم) (6 صفحه - از 277 تا 282)

In this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalled carbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects on the relative energies and dipole moment values by ming molecular dynamics simulation. We used different force field it, deterrnaned energy and other type of geometrical parameters, on the particular SWCNT, because of the differences among force fields, the energy of a molecule calculated using two different force fields will not be the same. In this study difference in force field illustrated by comparing the energy of calculated by using force fields, MM-F, Amber and OPLS The Quantum Mechanics (QM) calculations were earned out vAth the GAUSSIAN 98 program based on density functional theory (OFT) at B I LYP/3-210 level. In this study, we have comparison between vacuum phase and solvent calculations that considered solvents such as water, methanol, and ethanol and mixed of them. Therefore in this study we investigate polar solvents effects on SWCNT mthin the Onsager self-consistent reaction field (SCRF) model at BILYP/3-21G level and the temperature effect on the stability of SWCNT in various solvents.

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