| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| In the present work, we have investigated solvent effects on the relative energies and dipole moment values and studied the structural properties of water, methanol, and ethanol surrounding single-walled carbon nanotube (SWCNT) and mixtures of them as well, using Molecular Dynamics simulation. Because some of the physicochemical parameters are related to structural properties of SWCNT, we used different force fields to determine energy and other types 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, the difference in the force fields is illustrated by comparing the calculated energies by using force fields such as MM+, AMBER, and BIO+. The Quantum Mechanics (QM) calculations were carried out with the GAUSSIAN 98 program based on HF/3-21G level. In this study, we have compared gas phase and solvent calculations that considered solvents such as water, methanol, ethanol, and mixtures of them. So, in this work, we investigated polar solvents effects on SWCNT within the Onsager self-consistent reaction field (SCRF) model using a HartreeFock method and the temperature effect on the stability of SWCNT in various solvents. © 2010 World Scientific Publishing Company. |
| Anahtar Kelimeler |
| DFT | force field | molecular dynamics | quantum mechanics | Solvent effect |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | International Journal of Nanoscience |
| Dergi ISSN | 0219-581X |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 10-2010 |
| Cilt No | 9 |
| Sayı | 5 |
| Sayfalar | 517 / 529 |
| Doi Numarası | 10.1142/S0219581X10007071 |
| Makale Linki | http://dx.doi.org/10.1142/s0219581x10007071 |
| Atıf Sayıları | |
| WoS | 41 |
| SCOPUS | 68 |
| Google Scholar | 80 |
