Molecular dynamics simulation for phase behavior of amphiphilic solution
The phase behavior of amphiphilic solution is investigated by molecular dynamics simulation of amphiphilic rigid dimers with explicit solvent molecules. Our simulations show that three kinds of phases (isotropic micellar, hexagonal and lamellar phases) are formed at a lower temperature by quenching...
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Published in | Computer physics communications Vol. 182; no. 1; pp. 192 - 194 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
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Elsevier B.V
2011
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Abstract | The phase behavior of amphiphilic solution is investigated by molecular dynamics simulation of amphiphilic rigid dimers with explicit solvent molecules. Our simulations show that three kinds of phases (isotropic micellar, hexagonal and lamellar phases) are formed at a lower temperature by quenching from a random configuration of amphiphilic molecules in solution at a higher temperature. It is ascertained that an isotropic micellar phase changes into a hexagonal phase, and then into a lamellar phase as the amphiphilic concentration increases. It is also found that the global orientational order parameter can be used to distinguish these three kinds of phases. From the detailed analyses of the phase behavior, it is concluded that the hydrophilic repulsion plays an important role in the formation of the hexagonal phase while the hydrophobic attraction plays a crucial role in the formation of the lamellar phase. |
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AbstractList | The phase behavior of amphiphilic solution is investigated by molecular dynamics simulation of amphiphilic rigid dimers with explicit solvent molecules. Our simulations show that three kinds of phases (isotropic micellar, hexagonal and lamellar phases) are formed at a lower temperature by quenching from a random configuration of amphiphilic molecules in solution at a higher temperature. It is ascertained that an isotropic micellar phase changes into a hexagonal phase, and then into a lamellar phase as the amphiphilic concentration increases. It is also found that the global orientational order parameter can be used to distinguish these three kinds of phases. From the detailed analyses of the phase behavior, it is concluded that the hydrophilic repulsion plays an important role in the formation of the hexagonal phase while the hydrophobic attraction plays a crucial role in the formation of the lamellar phase. |
Author | Fujiwara, Susumu Hashimoto, Masato Funaoka, Daiki Itoh, Takashi |
Author_xml | – sequence: 1 givenname: Susumu surname: Fujiwara fullname: Fujiwara, Susumu email: fujiwara@kit.ac.jp organization: Department of Macromolecular Science and Engineering, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan – sequence: 2 givenname: Daiki surname: Funaoka fullname: Funaoka, Daiki organization: Research Center, TOYOBO Co., Ltd., 1-1, Katata 2-chome, Otsu, Shiga 520-0292, Japan – sequence: 3 givenname: Takashi surname: Itoh fullname: Itoh, Takashi organization: Department of Macromolecular Science and Engineering, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan – sequence: 4 givenname: Masato surname: Hashimoto fullname: Hashimoto, Masato organization: Department of Macromolecular Science and Engineering, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan |
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Cites_doi | 10.1063/1.3105341 10.1039/f19837900975 10.1063/1.476160 10.1080/08927020601052948 10.1080/08927020412331298720 10.1021/jp000762g 10.1039/a809824g 10.1021/jp001898h 10.1017/S0022377806005125 |
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Keywords | Isotropic micellar phase Molecular dynamics simulation Hexagonal phase Phase behavior Amphiphilic solution Lamellar phase |
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References | Jury, Bladon, Cates, Krishna, Hagen, Ruddock, Warren (br0080) 1999; 1 Goetz, Lipowsky (br0030) 1998; 108 Fujiwara, Itoh, Hashimoto, Horiuchi (br0070) 2009; 130 Hamley (br0010) 2007 Fujiwara, Itoh, Hashimoto, Tamura (br0060) 2007; 33 Nakamura (br0090) 2004; 30 Matsui, Pan, Gologan, Jonas (br0020) 2000; 104 Marrink, Tieleman, Mark (br0040) 2000; 104 Fujiwara, Hashimoto, Itoh (br0050) 2006; 72 Mitchell, Tiddy, Waring, Bostock, McDonald (br0100) 1983; 1 Goetz (10.1016/j.cpc.2010.07.013_br0030) 1998; 108 Matsui (10.1016/j.cpc.2010.07.013_br0020) 2000; 104 Nakamura (10.1016/j.cpc.2010.07.013_br0090) 2004; 30 Fujiwara (10.1016/j.cpc.2010.07.013_br0070) 2009; 130 Mitchell (10.1016/j.cpc.2010.07.013_br0100) 1983; 1 Fujiwara (10.1016/j.cpc.2010.07.013_br0060) 2007; 33 Jury (10.1016/j.cpc.2010.07.013_br0080) 1999; 1 Hamley (10.1016/j.cpc.2010.07.013_br0010) 2007 Marrink (10.1016/j.cpc.2010.07.013_br0040) 2000; 104 Fujiwara (10.1016/j.cpc.2010.07.013_br0050) 2006; 72 |
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SubjectTerms | Amphiphilic solution Attraction C (programming language) Computer simulation Hexagonal phase Isotropic micellar phase Lamellar phase Mathematical models Molecular dynamics Molecular dynamics simulation Phase behavior Phase transformations Quenching Solvents |
Title | Molecular dynamics simulation for phase behavior of amphiphilic solution |
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