Molecular Mechanic and Ab initio study for Zigzag (3, 0) Carbon Nanotube: investigation of Solvent effects

In this work, we have theoretically investigated the solvent effects on thermodynamic parameters such as Gibbs free energy, enthalpy, entropy and dipole moment values of water, methanol, Dichloromethane and chloroform encircling Zigzag (3, 0) Carbon Nanotube and mixed of them either. The first stage, calculations were done through molecular dynamics simulation by the program HYPERCHEM. In this paper, we utilized different force field to determined energy. so difference in force field demonstrated by comparing the energy of computed by utilizing force fields, MM+, Amber and OPLS. The next stage, The Quantum mechanic calculation based on Hartree-Fock theory at the 3-21G level has been carried out with the GAUSSIAN 98 program. Furthermore, we have compared gained thermodynamic values between gas phase and solvents such as water, methanol, Dichloromethane and chloroform when surround the Zigzag (3, 0) Carbon Nanotube. So in this paper, We survey various solvents effects on Zigzag (3, 0) Carbon Nanotube by using the Onsager reaction field model based on Hartree-Fock theory and also we obtained the effects of temperature on thermodynamic values of Zigzag (3, 0) Carbon Nanotube in gas phase and solvents such as water, methanol, Dichloromethane and chloroform.