TY  - JOUR
A1  - Poghosyan, Armen H.
A1  - Arsenyan, Levon H.
A1  - Antonyan, Lilit A.
A1  - Shahinyan, Aram A.
A1  - Koetz, Joachim
T1  - Molecular dynamics simulations of branched polyethyleneimine in water-in-heptanol micelles stabilized by zwitterionic surfactants
JF  - Colloids and surfaces : an international journal devoted to the principles and applications of colloid and interface science ; A, Physicochemical and engineering aspects
N2  - 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.
KW  - Surfactant micelles
KW  - Molecular dynamics simulations
KW  - Polyethyleneimine
Y1  - 2015
U6  - https://doi.org/10.1016/j.colsurfa.2015.03.053
SN  - 0927-7757
SN  - 1873-4359
VL  - 479
SP  - 18
EP  - 24
PB  - Elsevier
CY  - Amsterdam
ER  -