Theoretical Study of Different Solvent and Temperature Effects on Double-walled Carbon Nanotubes (DWNTs) and Calixarene with Amino Acid: A QM/MM Study
Yazarlar (2)
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
| 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 | 02-2014 |
| Cilt / Sayı / Sayfa | 22 / 4 / 346–361 | DOI | 10.1080/1536383X.2012.684190 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84893111142&partnerID=MN8TOARS | ||
| Özet |
| In this investigation, the interaction of Calixarene with amino acid (alanine) with double-walled carbon nanotubes (DWNTs) are examined, with OPLS, Amber and MM+ 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 (ε = 1) and in various solvent media with dielectric constants of water (ε = 78.39), DMSO (ε = 46.8), methanol (ε = 32.63), ethanol (ε = 24.55), CH |
| Anahtar Kelimeler |
| Calixarene | double-walled carbon nanotubes (DWNTs) | force field | Quantum Monte Carlo (QMC) | solvent effect |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 17 |
| Scopus | 77 |