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

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Monajjemi ¹ , M. Khaleghian ²

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Received: 2015-05-23 Accepted : 2015-05-23 Published : 2010-02-01

Keywords: Solvent effect, Quantum mechanics, Molecular Dynamics, OFT, Force field,

Abstract :

In this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. We used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the particular SWCNT, becauseof the differences among force fields, the energy of a molecule calculated using two different force fields willnot be the same. In this study difference in force field illustrated by comparing the energy of calculated byusing force fields, MM-F, Amber and OPLS The Quantum Mechanics (QM) calculations were earned out vAththe 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 onSWCNT mthin the Onsager self-consistent reaction field (SCRF) model at BILYP/3-21G level and thetemperature effect on the stability of SWCNT in various solvents.