Introducing variable cell shape methods in field theory simulations of polymers

被引:70
作者
Barrat, JL
Fredrickson, GH
Sides, SW [1 ]
机构
[1] Univ Lyon 1, Lab Phys Mat Condensee & Nanostruct, F-69622 Villeurbanne, France
[2] CNRS, F-69622 Villeurbanne, France
[3] Univ Calif Santa Barbara, Res Lab, Dept Chem Engn & Mat, Santa Barbara, CA 93106 USA
关键词
D O I
10.1021/jp0455529
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
We propose a new method for carrying out field-theoretic simulations of polymer systems under conditions of prescribed external stress, allowing for shape changes in the simulation box. A compact expression for the deviatoric stress tensor is derived in terms of the chain propagator, and it is used to monitor changes in the box shape according to a simple relaxation scheme. The method allows fully relaxed, stress free configurations to be obtained even in nontrivial morphologies, and it enables the study of morphology transitions induced by external stresses.
引用
收藏
页码:6694 / 6700
页数:7
相关论文
共 25 条
[1]   SECOND-ORDER ELASTIC CONSTANTS OF A SOLID UNDER STRESS [J].
BARRON, THK ;
KLEIN, ML .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1965, 85 (545P) :523-&
[2]   Discovering new ordered phases of block copolymers [J].
Bohbot-Raviv, Y ;
Wang, ZG .
PHYSICAL REVIEW LETTERS, 2000, 85 (16) :3428-3431
[3]  
Doi M., 1988, THEORY POLYM DYNAMIC
[4]   Combinatorial screening of complex block copolymer assembly with self-consistent field theory [J].
Drolet, F ;
Fredrickson, GH .
PHYSICAL REVIEW LETTERS, 1999, 83 (21) :4317-4320
[5]   Theory of polydisperse inhomogeneous polymers [J].
Fredrickson, GH ;
Sides, SW .
MACROMOLECULES, 2003, 36 (14) :5415-5423
[6]   Field-theoretic computer simulation methods for polymers and complex fluids [J].
Fredrickson, GH ;
Ganesan, V ;
Drolet, F .
MACROMOLECULES, 2002, 35 (01) :16-39
[7]   Dynamics and rheology of inhomogeneous polymeric fluids: A complex Langevin approach [J].
Fredrickson, GH .
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (14) :6810-6820
[8]  
Frenkel D., 1996, UNDERSTANDING MOL SI
[9]  
Landau LD, 1986, THEORY ELASTICITY
[10]   Predicting crystal structures:: The Parrinello-Rahman method revisited -: art. no. 075503 [J].
Martonák, R ;
Laio, A ;
Parrinello, M .
PHYSICAL REVIEW LETTERS, 2003, 90 (07) :4