Dissipative Dynamics Simulation of phase transition of amphiphilic molecules
| Project/Area Number |
17540384
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Biophysics/Chemical physics
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| Research Institution | National Institute for Fusion Science |
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Principal Investigator |
NAKAMURA Hiroaki National Institute for Fusion Science, Department of Simulation Science, Associate Professor (30311210)
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| Co-Investigator(Kenkyū-buntansha) |
TAMURA Yuichi National Institute of Fusion Science, Department of Simulation Science, Assistant Professor (50311212)
KATO Tadashi Tokyo Metropolitan University, Department of Chemistry, Faculty of Science, Professor (30142003)
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| Project Period (FY) |
2005 – 2007
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| Project Status |
Completed (Fiscal Year 2007)
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| Budget Amount *help |
¥3,540,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥240,000)
Fiscal Year 2007: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2006: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2005: ¥1,700,000 (Direct Cost: ¥1,700,000)
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| Keywords | Amohiphilic molecule / Nonionic surfactant / Dissipative particle dynamics simulation / Self assembly / Structure formation / Graphene / グラフェン / 可視化 / 粗視化 |
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| Research Abstract |
Dissipative particle dynamics (DPD) simulation was used to qualitatively clarify the phase diagram of the amphiphilic molecule hexaethylene glycol dodecyl ether (C12E6). In the present research, 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.
Moreover, we perform another DPD simulation using the previous model to investigate the dependence of the interaction potential between adjacent hydrophilic groups on the phase structure. By varying the coefficient of the interaction potential between adjacent hydrophilic groups a AA (a AA=15, 25, 40 and 250) at a dimensionless temperature of T=0.5 and a concentration of amphiphilic molecules in water of φ=50%, hexagonal (a AA=14, 25, 40) and micellar (a AA=250) phases were observed. In comparison with the previous results, the dependence of the A-B dimer's shape on a AA was determined to be weaker than that on a AW. Therefore, it is concluded that the solvent water W plays an important role in aggregation of the A-B dimers.
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Report
(4 results)
Research Products
(47 results)
