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

Abstract

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