Szczegóły publikacji
Opis bibliograficzny
New structural model of PANI/CSA conducting polymer system obtained by molecular dynamics simulations / Maciej ŚNIECHOWSKI, Remigiusz Borek, Konrad PIWOWARCZYK, Wojciech ŁUŻNY // Macromolecular Theory and Simulations ; ISSN 1022-1344. — 2015 — vol. 24 iss. 4, s. 284-290. — Bibliogr. s. 290
Autorzy (4)
- AGHŚniechowski Maciej
- Borek Remigiusz
- AGHPiwowarczyk Konrad
- AGHŁużny Wojciech
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 93550 |
|---|---|
| Data dodania do BaDAP | 2015-11-16 |
| Tekst źródłowy | URL |
| DOI | 10.1002/mats.201400105 |
| Rok publikacji | 2015 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Macromolecular Theory and Simulations |
Abstract
Structural properties of polyaniline (PANI) protonated with camphorsulfonic acid (CSA) have been investigated by means of molecular dynamics simulations. New OPLS-AA based force field has been applied to calculations done within the Gromacs package. All partial charges were derived from DFT quantum calculations using NWChem package. After testing the force field applied to the simulated macromolecules and ions, we have performed a series of long calculations for the system containing (at least) 42 PANI chains of 7 monomers each, doped with 294 CSA ions (equal amounts of both enantiomers). Our calculations show that the only stable and highly ordered structure of the system studied is characterized by double layers of PANI separated by double layers of CSA. The most important conclusion is that identical final result is reached while starting from several quite different initial arrangements. Here the new model is discussed and justified.
