Monte Carlo Quantum Calculation for Double-Walled Carbon Nanotubes (DWNTs) Combined to Calixarene[6]
Yazarlar (4)
H. Yahyaei
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
H. Aghaie Islamic Azad University, Science And Research Branch, İran
K. Zare Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2013 |
| Cilt / Sayı / Sayfa | 10 / 10 / 2332–2341 | DOI | 10.1166/jctn.2013.3210 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84886905999&partnerID=MN8TOARS | ||
| Özet |
| In this investigation, the interaction of Calixarene with 20 amino acids, with double-walled carbon nanotubes (DWNTs), are examined, with Amber and OPLS force field in molecular mechanic (MM) method. The calculations achieved by methods of Monte Carlo simulation in different temperatures. The calculations were carried out using HyperChem professional release 7.01 package of program. We investigate effects of gas phase at seven temperatures (298, 300, 302, 304, 306, 308 and 310) on interaction of Calixarene with double-walled carbon nanotubes (DWNTs), utilizing these force fields. The Total energy (E tot), Potential (E pot) and Kinetic (E kin) energy (kcal/mol), calculated by Monte Carlo simulation (Amber and Opls force field) in different Temperature. In this investigation, Amino acids are divided into four categories: Nonpolar amino acids, Polar amino acids, Acidic amino acid and Basic amino acids. Calixarene with connect to each amino acids group, the Total energy, Potential and Kinetic energy (kcal/mol). The calculated data as shown in tables and figures are corresponding with some behavior of nanotubes. This study can be useful for understanding of the electrical behavior of nanotubes in the quantitative structure studies. Copyright © 2013 American Scientific Publishers. |
| Anahtar Kelimeler |
| Amino acid | Calixarene | Double-walled carbon nanotubes (DWNTs) | Force field | Quantum monte carlo (QMC) |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 23 |
| Scopus | 81 |