2004 Fiscal Year Final Research Report Summary
Mesoscale Simulation of Amphiphlic Molecules by VR Network
| Project/Area Number |
15607019
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
計算科学
|
|---|
| Research Institution | National Institute for Fusion Science |
|---|
Principal Investigator |
NAKAMURA Hiroaki Theory and Computer Simulation Center, National Institute for Fusion Science, Associate Professor, 理論・シミュレーション研究センター, 助教授 (30311210)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
FUJIWARA Susumu Department of Polymer Science and Engineering, Kyoto Institute of Technology, Associate Professor, 繊維学部, 助教授 (30280598)
TAMURA Yuichi Theory and Computer Simulation Center, National Institute for Fusion Science, Research Associate, 理論・シミュレーション研究センター, 助教授 (50311212)
|
|---|
| Project Period (FY) |
2003 – 2004
|
| Keywords | Amphiphilic molecule / Nonionic surfactant / Dissipative particle dynamics simulation / Self assembly / Structure formation / Structure formation / VRネットワーク / リアルタイムシミュレーション |
|---|
| Research Abstract |
Meso-scale simulation of structure formation for AB-dimers in solution W monomers was performed by dissipative particle dynamics (DPD) algorithm. As a simulation model, modified Jury Model was adopted [Jury, S. et al. "Simulation of amphiphilic mesophases using dissipative particle dynamics," Phys. Chem. Chem. Phys. Vol.1(1999) pp.2051-2056], which represents mechanics of self assembly for surfactant hexaethylene glycol dodecyl ether(C12E6) and water(H2O). The same phase diagram as Jury's result was obtained. We also found that it takes a longer time to form the hexagonal phase (H1) than to form the lamellar phase (La).
As the second step, 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 xbetween 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.
|
Research Products
(18 results)
