THE EFFECT OF DIFFERENT SOLVENTS AND TEMPERATURES ON STABILITY OF SINGLE-WALLED CARBON NANOTUBE: A QM/MD STUDY
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. Khaleghian
Islamic Azad University, Islamshahr Branch, İran
Islamic Azad University, Islamshahr Branch, İran
N. Tadayonpour
Islamic Azad University, Shahr-E-Rey Branch, İran
Islamic Azad University, Shahr-E-Rey Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Nanoscience (Q4) | ||
| Dergi ISSN | 0219-581X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2010 |
| Cilt / Sayı / Sayfa | 9 / 5 / 517–529 | DOI | 10.1142/S0219581X10007071 |
| Makale Linki | http://dx.doi.org/10.1142/s0219581x10007071 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| 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 … |
| Anahtar Kelimeler |
| DFT | force field | molecular dynamics | quantum mechanics | Solvent effect |
Science Direct
THE EFFECT OF DIFFERENT SOLVENTS AND TEMPERATURES ON STABILITY OF SINGLE-WALLED CARBON NANOTUBE: A QM/MD STUDY
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 62 |
| Scopus | 96 |
| Google Scholar | 100 |