Molecular dynamics simulations of branched polyethyleneimine in water-in-heptanol micelles stabilized by zwitterionic surfactants
- We have performed a 50 ns molecular dynamics simulation of a hyperbranched polymer, i.e. polyethyleneimine (PEI), inside inverse micelles formed with zwitterionic surfactants 3-(N, N-dimethyldodecylammoniio)-propansulfonate (SB) in heptanol. The runs were performed using the GROMACS simulation package. During simulation time the PEI molecule undergoes a conformational deformation and compaction. The radius of gyration of the PEI molecule finally located in the center of the water droplet is decreased from 3 nm to 1.7 nm. The unusual shrinking of the PEI molecule inside the micelle explains the extraordinary template effect of these microemulsions by making cadmium sulfide or gold clusters. (C) 2015 Elsevier B.V. All rights reserved.
| Verfasserangaben: | Armen H. PoghosyanORCiD, Levon H. Arsenyan, Lilit A. Antonyan, Aram A. Shahinyan, Joachim KoetzORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1016/j.colsurfa.2015.03.053 |
| ISSN: | 0927-7757 |
| ISSN: | 1873-4359 |
| Titel des übergeordneten Werks (Englisch): | Colloids and surfaces : an international journal devoted to the principles and applications of colloid and interface science ; A, Physicochemical and engineering aspects |
| Verlag: | Elsevier |
| Verlagsort: | Amsterdam |
| Publikationstyp: | Wissenschaftlicher Artikel |
| Sprache: | Englisch |
| Jahr der Erstveröffentlichung: | 2015 |
| Erscheinungsjahr: | 2015 |
| Datum der Freischaltung: | 27.03.2017 |
| Freies Schlagwort / Tag: | Molecular dynamics simulations; Polyethyleneimine; Surfactant micelles |
| Band: | 479 |
| Seitenanzahl: | 7 |
| Erste Seite: | 18 |
| Letzte Seite: | 24 |
| Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer Review: | Referiert |
