The wormhole move: A new algorithm for polymer simulations

被引:21
作者
Houdayer, J [1 ]
机构
[1] Univ Mainz, Inst Phys, D-55099 Mainz, Germany
[2] Max Planck Inst Polymer Res, D-55021 Mainz, Germany
关键词
D O I
10.1063/1.1433500
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
A new Monte Carlo move for polymer simulations is presented. The "wormhole" move is build out of reptation steps and allows a polymer to reptate through a hole in space; it is able to completely displace a polymer in time N-2 (with N the polymer length) even at high density. This move can be used in a similar way as configurational bias; in particular, it allows grand canonical moves, it is applicable to copolymers, and can be extended to branched polymers. The main advantage is speed, since it is exponentially faster in N than configurational bias, but is also easier to program. (C) 2002 American Institute of Physics.
引用
收藏
页码:1783 / 1787
页数:5
相关论文
共 16 条
[1]  
Binder, 1995, MONTE CARLO MOL DYNA
[2]   THE BOND FLUCTUATION METHOD - A NEW EFFECTIVE ALGORITHM FOR THE DYNAMICS OF POLYMERS IN ALL SPATIAL DIMENSIONS [J].
CARMESIN, I ;
KREMER, K .
MACROMOLECULES, 1988, 21 (09) :2819-2823
[3]   Recoil growth: An efficient simulation method for multi-polymer systems [J].
Consta, S ;
Wilding, NB ;
Frenkel, D ;
Alexandrowicz, Z .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (06) :3220-3228
[4]   INTERDIFFUSION AND SELF-DIFFUSION IN POLYMER MIXTURES - A MONTE-CARLO STUDY [J].
DEUTSCH, HP ;
BINDER, K .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (03) :2294-2304
[5]   MONTE-CARLO SIMULATION OF THE CHEMICAL-POTENTIAL OF POLYMERS IN AN EXPANDED ENSEMBLE [J].
ESCOBEDO, FA ;
DEPABLO, JJ .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (07) :2703-2710
[6]   EXTENDED CONTINUUM CONFIGURATIONAL BIAS MONTE-CARLO METHODS FOR SIMULATION OF FLEXIBLE MOLECULES [J].
ESCOBEDO, FA ;
DEPABLO, JJ .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (06) :2636-2652
[7]   Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers [J].
Escobedo, FA ;
dePablo, JJ .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (10) :4391-4394
[8]   NEW MONTE-CARLO TECHNIQUE FOR STUDYING PHASE-TRANSITIONS [J].
FERRENBERG, AM ;
SWENDSEN, RH .
PHYSICAL REVIEW LETTERS, 1988, 61 (23) :2635-2638
[9]   NOVEL SCHEME TO STUDY STRUCTURAL AND THERMAL-PROPERTIES OF CONTINUOUSLY DEFORMABLE MOLECULES [J].
FRENKEL, D ;
MOOIJ, GCAM ;
SMIT, B .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (12) :3053-3076
[10]   Pruned-enriched Rosenbluth method: Simulations of theta polymers of chain length up to 1,000,000 [J].
Grassberger, P .
PHYSICAL REVIEW E, 1997, 56 (03) :3682-3693