Development of AMBER-Compliant Transferable Force Field Parameters for Polytetrafluoroethylene
Yazarlar (3)
Dr. Öğr. Üyesi Orhan KAYA P.C. Rossin College Of Engineering & Applied Science, Amerika Birleşik Devletleri
Alparslan Oztekin P.C. Rossin College Of Engineering & Applied Science, Amerika Birleşik Devletleri
Edmund B. Webb P.C. Rossin College Of Engineering & Applied Science, Amerika Birleşik Devletleri
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Open Chemistry (Q3) | ||
| Dergi ISSN | 2391-5420 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2024 |
| Cilt / Sayı / Sayfa | 22 / 1 / 20240072–0 | DOI | 10.1515/chem-2024-0072 |
| Makale Linki | https://doi.org/10.1515/chem-2024-0072 | ||
| Özet |
| New transferable parameters for polytetrafluoroethylene (PTFE) compatible with the Assisted Model Building with Energy Refinement (AMBER) force field were developed by including many conformational states to improve accuracy. The Austin–Frisch–Petersson functional with dispersion hybrid density functional theory, advantageous for treating dispersion, was used to obtain quantum mechanical reference data. The restrained electrostatic potential method was used to compute the partial charges. The bonds, angles, and dihedral parameters were obtained via Paramfit software fitted to quantum mechanical data. The optimization of van der Waals parameters was obtained in the condensed phase through molecular dynamics simulations and the simplex method. These parameters were transferred to various molecular weights of PTFE assembly systems to calculate the density, radial distribution functions … |
| Anahtar Kelimeler |
| AMBER force field | density functional theory | molecular dynamics simulation | parameter optimization | polytetrafluoroethylene |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |
| Google Scholar | 3 |