Methanol-single walled carbon nano tubes nano sensors: A quantum mechanics/molecular mechanic simulation
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2015 |
| Cilt / Sayı / Sayfa | 12 / 11 / 4785–4793 | DOI | 10.1166/jctn.2015.4440 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84964685318&partnerID=MN8TOARS | ||
| Özet |
| In this manuscript we chose Monte Carlo simulation in MM+, AMBER and OPLS force field to calculate potential energy. Then, we investigated vibrational analysis in semi empirical method. These two mentioned methods have been done by HyperChem 8.0 software. Single walled carbon nano tubes (SWCNT) are common interested nano-vehicle to make biosensors more sensitive. Carbon nanotubes (CNTs) have many distinct properties makes them to be exploited to develop the next generation of such nano sensors. Some chemicals with the properties of alcohol are substituted to CNTs and the Physico chemical properties are simulated. HyperChem is used as main software to design the CNT Sensor and the main physical properties are calculated after Monte Carlo simulation. In all situations the energy minimization has been done by MM+ and the fully optimized systems have transferred to Gaussian 98. |
| Anahtar Kelimeler |
| AMBER | Methanol | Monte carlo simulation | Single-walled carbon nanotube |
| Atıf Sayıları | |
| Scopus | 21 |