Phase diagram for self-assembly of amphiphilic molecule C 12E 6 by dissipative particle dynamics simulation
Abstract
In a previous study, dissipative particle dynamics simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C 12E 6). In the present study, the hydrophilicity dependence of the phase structure was clarified qualitatively by varying the interaction potential between hydrophilic molecules and water molecules in a dissipative particle dynamics (DPD) simulation using the Jury model. By varying the coefficient of the interaction potential x between hydrophilic beads and water molecules as x=-20,0,10, and 20, at a dimensionless temperature of T=0.5 and a concentration of amphiphilic molecules in water of ϕ=50%, the phase structures grew to lamellar ( x=-20), hexagonal ( x=0), and micellar ( x=10) phases. For x=20, phase separation occurs between hydrophilic beads and water molecules.
- Publication:
-
Computer Physics Communications
- Pub Date:
- July 2005
- DOI:
- 10.1016/j.cpc.2005.03.033
- arXiv:
- arXiv:cond-mat/0604298
- Bibcode:
- 2005CoPhC.169..139N
- Keywords:
-
- Condensed Matter - Soft Condensed Matter;
- Condensed Matter - Materials Science
- E-Print:
- Computer Physics Communication, Vol. 169(2005) pp. 139-143