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.
| Author details: | 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 |
| Title of parent work (English): | Colloids and surfaces : an international journal devoted to the principles and applications of colloid and interface science ; A, Physicochemical and engineering aspects |
| Publisher: | Elsevier |
| Place of publishing: | Amsterdam |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2015 |
| Publication year: | 2015 |
| Release date: | 2017/03/27 |
| Tag: | Molecular dynamics simulations; Polyethyleneimine; Surfactant micelles |
| Volume: | 479 |
| Number of pages: | 7 |
| First page: | 18 |
| Last Page: | 24 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
