Investigation of Solvent Effects on Armchair Single-Walled Carbon Nanotubes: A QM/MD Study
Yazarlar (4)
M. Khaleghian
Islamic Azad University, Islamshahr Branch, İran
Islamic Azad University, Islamshahr Branch, İran
M. Zahmatkesh Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures | ||
| Dergi ISSN | 1536-383X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 19 / 4 / 251–261 | DOI | 10.1080/15363831003721757 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-79953084492&partnerID=MN8TOARS | ||
| Özet |
| In this research, we studied solvent effects on the relative energies, dipole moment values, and structural properties of water, methanol, ethanol, and mixtures of them surrounding single-walled carbon nanotubes (SWCNT), by using molecular dynamics simulation. Calculations were carried out with the Hyper Chem program. 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, differences in force fields was illustrated by comparing the energy calculated by using force fields MM+, Amber and OPLS. The quantum Mechanics (QM) calculations were carried out with the GAUSSIAN 98 program based on density functional theory (DFT) at the B1LYP/3-21G level. In this study, we have compared gas phase and solvent calculations that considered solvents such as water, methanol and ethanol and a mixture of them. Therefore, we investigate polar solvents effects on SWCNT within the Onsager self-consistent reaction field (SCRF) model using a Hartree-Fock method and the temperature effect on the stability of SWCNT in various solvents. Copyright © Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| DFT | force field | molecular dynamics | Quantum mechanics | Solvent effect |
Science Direct
Investigation of Solvent Effects on Armchair Single-Walled Carbon Nanotubes: A QM/MD Study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 55 |
| Scopus | 104 |