Monte Carlo phase diagram for diblock copolymer melts

被引:52
作者
Beardsley, T. M. [1 ]
Matsen, M. W. [1 ]
机构
[1] Univ Reading, Dept Math, Reading RG6 6AX, Berks, England
基金
英国工程与自然科学研究理事会;
关键词
ORDER-DISORDER TRANSITION; BLOCK-COPOLYMERS; ANISOTROPIC FLUCTUATIONS; SIMULATIONS; POLYDISPERSITY; MORPHOLOGY; MECHANISM; LAMELLAR; NETWORK;
D O I
10.1140/epje/i2010-10651-x
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The phase diagram for diblock copolymer melts is evaluated from lattice-based Monte Carlo simulations using parallel tempering, improving upon earlier simulations that used sequential temperature scans. This new approach locates the order-disorder transition (ODT) far more accurately by the occurrence of a sharp spike in the heat capacity. The present study also performs a more thorough investigation of finite-size effects, which reveals that the gyroid (G) morphology spontaneously forms in place of the perforated-lamellar (PL) phase identified in the earlier study. Nevertheless, there still remains a small region where the PL phase appears to be stable. Interestingly, the lamellar (L) phase next to this region exhibits a small population of transient perforations, which may explain previous scattering experiments suggesting a modulated-lamellar (ML) phase.
引用
收藏
页码:255 / 264
页数:10
相关论文
共 39 条
[21]   Simulation of the gyroid phase in off-lattice models of pure diblock copolymer melts [J].
Martinez-Veracoechea, Francisco J. ;
Escobedo, Fernando A. .
JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (10)
[22]   Fast and accurate SCFT calculations for periodic block-copolymer morphologies using the spectral method with Anderson mixing [J].
Matsen, M. W. .
EUROPEAN PHYSICAL JOURNAL E, 2009, 30 (04) :361-369
[23]   Monte Carlo phase diagram for diblock copolymer melts [J].
Matsen, MW ;
Griffiths, GH ;
Wickham, RA ;
Vassiliev, ON .
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (02)
[24]   Unifying weak- and strong-segregation block copolymer theories [J].
Matsen, MW ;
Bates, FS .
MACROMOLECULES, 1996, 29 (04) :1091-1098
[25]   STABLE AND UNSTABLE PHASES OF A DIBLOCK COPOLYMER MELT [J].
MATSEN, MW ;
SCHICK, M .
PHYSICAL REVIEW LETTERS, 1994, 72 (16) :2660-2663
[26]   The standard Gaussian model for block copolymer melts [J].
Matsen, MW .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (02) :R21-R47
[27]   Origins of complex self-assembly in block copolymers [J].
Matsen, MW ;
Bates, FS .
MACROMOLECULES, 1996, 29 (23) :7641-7644
[28]   Fluctuation effects and the stability of the Fddd network phase in diblock copolymer melts [J].
Miao, Bing ;
Wickham, Robert A. .
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (05)
[29]   On the chain length dependence of local correlations in polymer melts and a perturbation theory of symmetric polymer blends [J].
Morse, David C. ;
Chung, Jun Kyung .
JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (22)
[30]   Calculating the free energy of self-assembled structures by thermodynamic integration [J].
Mueller, Marcus ;
Daoulas, Kostas Ch. .
JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (02)