Tupitsyna, A. I., Darinskii, Anatoly A., Emri, Igor and Allen, M. P. . (2008) Computer simulation of anisotropic polymer brushes. Soft Matter, Vol.4 (No.1). pp. 108-121. ISSN 1744-683X

Full text not available from this repository.

Abstract

A polymer brush with chains consisting of anisotropic monomers, in a liquid consisting of free spherical particles, is studied by the molecular dynamics method. It is shown that, at some value of the concentration of spheres, a liquid-crystal or oriented- domain transition occurs in the brush. A densely-grafted brush and a sparsely-grafted brush are studied; for this system, the transition point seems not to depend strongly upon the grafting density. In the case of the densely-grafted brush, a liquid-crystal transition proceeds via an intermediate microphase segregated state. One microphase, located near the grafting surface, is characterized by high density and high degree of ordering of monomers. This part of the brush contains only a small concentration of spheres. On the periphery of the brush, a disordered microphase with low monomer density is located. This part of the brush is enriched with spherical particles. The two microphases are separated by a welldefined boundary. On increasing the sphere concentration, the boundary between microphases shifts towards the periphery, and eventually the ordered microphase extends through the whole brush volume. The monomers of the densely-grafted brush in their ordered state form different structures, namely, a smectic structure at relatively low values of sphere concentration, and a structure of orientationally ordered domains at the higher sphere densities.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Anisotropy, Polymers -- Simulation methods, Computer simulation, Molecular dynamics
Journal or Publication Title:	Soft Matter
Publisher:	Royal Society of Chemistry
ISSN:	1744-683X
Date:	7 January 2008
Volume:	Vol.4
Number:	No.1
Number of Pages:	14
Page Range:	pp. 108-121
Identification Number:	10.1039/b711649g
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Rossiĭskiĭ fond fundamentalʹnykh issledovaniĭ [Russian Foundation for Basic Research] (RFBR), Rossiĭskai︠a︡ akademii︠a︡ nauk [Russian Academy of Sciences] (RAS)
Grant number:	05-03-32450 (RFBR)
References:	1 S. Alexander, J. Phys. (Paris), 1977, 38, 977. 2 P.-G. De Gennes, Macromolecules, 1980, 13, 1069. 3 G. J. Fleer, S. M. A. Cohen, J. M. Scheutjens, T. Cosgrove and B. Vincent, Polymers at Interfaces, Chapman and Hall, London, 1993. 4 T. M. Birshtein and E. B. Zhulina, Vysokomol. Soedin., Ser. A, 1983, 25, 1862 (Engl. Transl.: Polym. Sci., Ser. A, 1983, 25, 2165). 5 S. T. Milner, Science, 1991, 251, 905. 6 A. Halperin, M. Tirel and T. P. Lodge, Adv. Polym. Sci., 1992, 100, 31. 7 V. M. Amoskov, T. M. Birshtein and V. A. Pryamitsyn, Macromolecules, 1996, 29, 7240. 8 T. M. Birshtein, V. M. Amoskov, A. A. Mercurieva and V. A. Pryamitsyn, Macromol. Symp., 1997, 113, 151. 9 T. M. Birshtein and V. M. Amoskov, Polym. Sci., Ser. C, 2000, 42, 172. 10 A. A. Darinskii, A. I. Tupitsyna, T. M. Birshtein, M. G. Safyannikova, V. M. Amoskov and I. Emri, Polym. Sci., Ser. A, 2003, 45, 665. 11 L. Onsager, Ann. N. Y. Acad. Sci., 1949, 51, 627. 12 D. Frenkel and B. M. Mulder, Mol. Phys., 1985, 55, 1171. 13 A. Yu. Grosberg and A. R. Khokhlov, Sov. Sci. Rev., Sect. A, 1987, 8, 147. 14 M. P. Allen and M. R. Wilson, Mol. Phys., 1992, 80, 277. 15 M. Dijkstra and D. Frenkel, Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top., 1995, 51, 5891. 16 A. Yethiraj and H. Fynewever, Mol. Phys., 1998, 93, 693. 17 T. M. Birshtein, A. A. Mercurieva, L. J. Klushin and A. Polotsky, Comput. Theor. Polym. Sci., 1998, 8, 179. 18 A. A. Polotsky, T. M. Birshtein and M. N. Chernyavsky, Polym. Sci., Ser. A, 2002, 44, 527. 19 H. Lange and F. Schmid, Eur. Phys. J. E, 2002, 7, 175. 20 H. Lange and F. Schmid, Comput. Phys. Commun., 2002, 147, 276. 21 H. Lange and F. Schmid, J. Chem. Phys., 2002, 117, 362. 22 Y. Sakurai and I. Ono, Mol. Cryst. Liq. Cryst., 2000, 346, 137. 23 M. Dijkstra and R. Van Roij, Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top., 1997, 56, 5594. 24 T. Koda, M. Numajiri and S. Ikeda, J. Phys. Soc. Jpn., 1996, 11, 3551. 25 Z. Dogic, D. Frenkel and S. Fraden, Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top., 2000, 62, 3925. 26 G. Cinacchi, E. Velasco and L. Mederos, J. Phys.: Condens. Matter, 2004, 16, 2003. 27 T. Schilling, S. Jungblut and M. A. Miller, Phys. Rev. Lett., 2007, 98, 108303. 28 L. Helden, R. Roth, G. H. Koenderink, P. Leiderer and C. Bechinger, Phys. Rev. Lett., 2003, 90, 048301. 29 A. Matsuyama and T. Kato, Eur. Phys. J. E, 2001, 6, 15. 30 P. van der Schoot, J. Chem. Phys., 2002, 117, 3537. 31 Y. L. Chen and K. S. Schweizer, J. Chem. Phys., 2002, 117, 1351. 32 Y. L. Chen and K. S. Schweizer, J. Phys. Chem. B, 2004, 108, 6687. 33 P. G. Bolhuis, J. M. Brader and M. Schmidt, J. Phys.: Condens. Matter, 2003, 15, S3421. 34 T. Kihara, J. Phys. Soc. Jpn., 1951, 16, 289. 35 P. Bladon and D. Frenkel, J. Phys.: Condens. Matter, 1996, 8, 9445. 36 A. T. Gabriel, T. Meyer and G. Germano, submitted for publication, http://qmga.sourceforge.net/. 37 T. M. Birshtein and V. M. Amoskov, Comput. Theor. Polym. Sci., 2000, 10, 159.
URI:	http://wrap.warwick.ac.uk/id/eprint/30844

Data sourced from Thomson Reuters' Web of Knowledge

Request changes to a record

Actions (login required)

View Item