ACS Publications. Most Trusted. Most Cited. Most Read

OR SEARCH CITATIONS

My Activity
Publications
CONTENT TYPES

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:Macromolecules 2005, 38, 13, 5817-5825
RETURN TO ISSUEPREVArticleNEXT

Calculation of the Micellar Structure of Polymer Surfactant on the Basis of the Density Functional Theory

View Author Information
Department of Physics, Graduate School of Science, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan and Department of Applied Physics, Graduate School of Engineering, The University of Tokyo, CREST JST, Hongo, Tokyo 113-8656, Japan
Cite this: Macromolecules 2005, 38, 13, 5817–5825
Publication Date (Web):May 27, 2005
https://doi.org/10.1021/ma0507746
Copyright © 2005 American Chemical Society
Request reuse permissions

    Article Views

    724

    Altmetric

    -

    Citations

    38
    LEARN ABOUT THESE METRICS
    Read OnlinePDF (705 KB)
    Get e-Alerts
    SUBJECTS:

    Abstract

    Amphiphilic block copolymer solutions form various micellar structures, including micelles and vesicles. We applied the density functional theory for block copolymers, which we have proposed, to amphiphilic block copolymer systems. The 3-dimensional (3D) simulation for AB diblock copolymer solutions and AB diblock copolymer/A homopolymer blends has been done, and it is shown that the spherical micelles, cylindrical micelles, and spherical vesicles are formed. It is also shown that the phase diagram for AB diblock copolymer/A homopolymer blends qualitatively agrees with the phase diagram obtained by the experiment.

    †

     Kyoto University.

    *

     Author to whom correspondence should be addressed. E-mail:  [email protected].

    ‡

     The University of Tokyo.

    Cited By

    This article is cited by 38 publications.

    1. Qianru Xu, Yiwei Wang, Yi Zheng, Yuling Zhu, Zifen Li, Yang Liu, Mingming Ding. Polymersomes in Drug Delivery─From Experiment to Computational Modeling. Biomacromolecules 2023, Article ASAP.
    2. Philipp Rehner, Benjamin Bursik, Joachim Gross. Surfactant Modeling Using Classical Density Functional Theory and a Group Contribution PC-SAFT Approach. Industrial & Engineering Chemistry Research 2021, 60 (19) , 7111-7123. https://doi.org/10.1021/acs.iecr.1c00169
    3. O. V. Shavykin, F. A. M. Leermakers, I. M. Neelov, and A. A. Darinskii . Self-Assembly of Lysine-Based Dendritic Surfactants Modeled by the Self-Consistent Field Approach. Langmuir 2018, 34 (4) , 1613-1626. https://doi.org/10.1021/acs.langmuir.7b03825
    4. X. Chelsea Chen, David T. Wong, Sergey Yakovlev, Keith M. Beers, Kenneth H. Downing, and Nitash P. Balsara . Effect of Morphology of Nanoscale Hydrated Channels on Proton Conductivity in Block Copolymer Electrolyte Membranes. Nano Letters 2014, 14 (7) , 4058-4064. https://doi.org/10.1021/nl501537p
    5. X. Chelsea Chen, Hengxi Yang, and Peter F. Green . Tethered-Polymer Structures in Thin Film Polymer Melts. Macromolecules 2011, 44 (14) , 5758-5763. https://doi.org/10.1021/ma200022v
    6. Sugata Pikatan Tan,, W. Winoto, and, Maciej Radosz. Statistical Associating Fluid Theory of Homopolymers and Block Copolymers in Compressible Solutions:  Polystyrene, Polybutadiene, Polyisoprene, Polystyrene-block-Polybutadiene, and Polystyrene-block-Polyisoprene in Propane. The Journal of Physical Chemistry C 2007, 111 (43) , 15752-15758. https://doi.org/10.1021/jp073701s
    7. Junhan Cho and, Zhen-Gang Wang. A Simple Field-Theoretic Simulation Method for Compressible Block Copolymer Systems. Macromolecules 2006, 39 (13) , 4576-4584. https://doi.org/10.1021/ma052565r
    8. Xuehao He and, Friederike Schmid. Dynamics of Spontaneous Vesicle Formation in Dilute Solutions of Amphiphilic Diblock Copolymers. Macromolecules 2006, 39 (7) , 2654-2662. https://doi.org/10.1021/ma052536g
    9. Xuan Li,, Ping Tang,, Feng Qiu,, Hongdong Zhang, and, Yuliang Yang. Aggregates in Solution of Binary Mixtures of Amphiphilic Diblock Copolymers with Different Chain Length. The Journal of Physical Chemistry B 2006, 110 (5) , 2024-2030. https://doi.org/10.1021/jp055951j
    10. Gregor Häfner, Marcus Müller. Reaction-driven assembly: controlling changes in membrane topology by reaction cycles. Soft Matter 2023, 19 (38) , 7281-7292. https://doi.org/10.1039/D3SM00876B
    11. Liang Wang, Ghada E. Khedr, Lei Luo, Shiling Zhang, Zhiying Li, Shanmeng Lin, Jinyan Luo, Qi Xing, Jin Geng. Investigating AIE behaviors of amphiphilic AIEgen-based polymers through self-assembly architectures and hydrophobic core arrangements. Polymer Chemistry 2023, 14 (32) , 3749-3760. https://doi.org/10.1039/D3PY00559C
    12. Yuan Chen, Arjen Doelman, Keith Promislow, Frits Veerman. Robust Stability of Multicomponent Membranes: The Role of Glycolipids. Archive for Rational Mechanics and Analysis 2020, 238 (3) , 1521-1557. https://doi.org/10.1007/s00205-020-01571-x
    13. Karl Glasner. Theoretical prediction of morphological selection in amphiphilic systems. Physical Review E 2019, 100 (6) https://doi.org/10.1103/PhysRevE.100.062501
    14. Dung Q. Ly, Charalampos Makatsoris. Effects of the homopolymer molecular weight on a diblock copolymer in a 3D spherical confinement. BMC Chemistry 2019, 13 (1) https://doi.org/10.1186/s13065-019-0541-7
    15. Karl Glasner. Evolution and Competition of Block Copolymer Nanoparticles. SIAM Journal on Applied Mathematics 2019, 79 (1) , 28-54. https://doi.org/10.1137/18M1192809
    16. Karl Glasner, Saulo Orizaga. Multidimensional equilibria and their stability in copolymer–solvent mixtures. Physica D: Nonlinear Phenomena 2018, 373 , 1-12. https://doi.org/10.1016/j.physd.2018.02.001
    17. Yutaka Oya, Toshihiro Kawakatsu. Onsager’s variational principle for the dynamics of a vesicle in a Poiseuille flow. The Journal of Chemical Physics 2018, 148 (11) https://doi.org/10.1063/1.4999049
    18. Qian Zhang, Jiaping Lin, Liquan Wang, Zhanwen Xu. Theoretical modeling and simulations of self-assembly of copolymers in solution. Progress in Polymer Science 2017, 75 , 1-30. https://doi.org/10.1016/j.progpolymsci.2017.04.003
    19. Karl Glasner. Multilayered Equilibria in a Density Functional Model of Copolymer-solvent Mixtures. SIAM Journal on Mathematical Analysis 2017, 49 (2) , 1593-1620. https://doi.org/10.1137/16M1066129
    20. Takashi Uneyama. Constrution of Coarse-Grained Models of Meso-Scale Structures for Dynamics in Polymeric Systems. Nihon Reoroji Gakkaishi 2017, 45 (5) , 217-223. https://doi.org/10.1678/rheology.45.217
    21. Karl Glasner. Hexagonal phase ordering in strongly segregated copolymer films. Physical Review E 2015, 92 (4) https://doi.org/10.1103/PhysRevE.92.042602
    22. Juan-juan Fan, Yuan-yuan Han, Jie Cui. Solvent property induced morphological changes of ABA amphiphilic triblock copolymer micelles in dilute solution: A self-consistent field simulation study. Chinese Journal of Polymer Science 2014, 32 (12) , 1704-1713. https://doi.org/10.1007/s10118-014-1529-3
    23. Kohtaro Yamada, Emiko Yasuno, Youhei Kawabata, Tohru Okuzono, Tadashi Kato. Mesoscopic simulation of phase behaviors and structures in an amphiphile-solvent system. Physical Review E 2014, 89 (6) https://doi.org/10.1103/PhysRevE.89.062310
    24. , , Yoshihiro Hori, Kenji Yoshimoto, Takashi Taniguchi, Masahiro Ohshima. Multiscale DSA simulations for efficient hotspot analysis. 2014, 90492L. https://doi.org/10.1117/12.2046155
    25. Zhaoxia Jin, Hailong Fan. Self-assembly of nanostructured block copolymer nanoparticles. Soft Matter 2014, 10 (46) , 9212-9219. https://doi.org/10.1039/C4SM02064B
    26. KARL B. GLASNER. Characterising the disordered state of block copolymers: Bifurcations of localised states and self-replication dynamics. European Journal of Applied Mathematics 2012, 23 (2) , 315-341. https://doi.org/10.1017/S0956792511000398
    27. Christopher P. Emborsky, Kenneth R. Cox, Walter G. Chapman. Exploring parameter space effects on structure-property relationships of surfactants at liquid-liquid interfaces. The Journal of Chemical Physics 2011, 135 (8) https://doi.org/10.1063/1.3628452
    28. Karl B. Glasner. Spatially Localized Structures in Diblock Copolymer Mixtures. SIAM Journal on Applied Mathematics 2010, 70 (6) , 2045-2074. https://doi.org/10.1137/080743913
    29. Takashi Uneyama. Density functional simulations for self-assembling micellar structures in amphiphilic block copolymer solutions. Journal of Physics: Conference Series 2009, 184 , 012023. https://doi.org/10.1088/1742-6596/184/1/012023
    30. Violeta Malinova, Serena Belegrinou, Dirk de Bruyn Ouboter, Wolfgang Peter Meier. Biomimetic Block Copolymer Membranes. 2009, 87-111. https://doi.org/10.1007/978-3-642-10479-4_10
    31. Ruzha Ivanova, Thomas Komenda, Tune B. Bonné, Karin Lüdtke, Kell Mortensen, P. Klaus Pranzas, Rainer Jordan, Christine M. Papadakis. Micellar Structures of Hydrophilic/Lipophilic and Hydrophilic/Fluorophilic Poly(2‐oxazoline) Diblock Copolymers in Water. Macromolecular Chemistry and Physics 2008, 209 (21) , 2248-2258. https://doi.org/10.1002/macp.200800232
    32. Yiming Li, GuiYing Xu, AiMin Chen, ShuLi Dong, ShiLing Yuan. Interaction between dodecyl oxypropyl β-hydroxyltrimethylammonium bromide and Xanthan: MesoDyn simulation and binding isotherm measurements. Chinese Science Bulletin 2007, 52 (19) , 2605-2611. https://doi.org/10.1007/s11434-007-0396-5
    33. Jianzhong Wu, Zhidong Li. Density-Functional Theory for Complex Fluids. Annual Review of Physical Chemistry 2007, 58 (1) , 85-112. https://doi.org/10.1146/annurev.physchem.58.032806.104650
    34. G. J. A. Sevink, A.V. Zvelindovsky. Mesoscopic dynamics of complex vesicle formation: kinetic versus thermodynamic factors. Molecular Simulation 2007, 33 (4-5) , 405-415. https://doi.org/10.1080/08927020601133391
    35. Takashi Uneyama. Density functional simulation of spontaneous formation of vesicle in block copolymer solutions. The Journal of Chemical Physics 2007, 126 (11) https://doi.org/10.1063/1.2463426
    36. Chongli Zhong, Dahuan Liu. Understanding Multicompartment Micelles Using Dissipative Particle Dynamics Simulation. Macromolecular Theory and Simulations 2007, 16 (2) , 141-157. https://doi.org/10.1002/mats.200600074
    37. Jun Xia, Chongli Zhong. Dissipative Particle Dynamics Study of the Formation of Multicompartment Micelles from ABC Star Triblock Copolymers in Water. Macromolecular Rapid Communications 2006, 27 (14) , 1110-1114. https://doi.org/10.1002/marc.200600187
    38. Vanessa Ortiz, Steven O. Nielsen, Michael L. Klein, Dennis E. Discher. Computer simulation of aqueous block copolymer assemblies: Length scales and methods. Journal of Polymer Science Part B: Polymer Physics 2006, 44 (14) , 1907-1918. https://doi.org/10.1002/polb.20836
    Download PDF

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect