Bond-fluctuation method

Carmesin I and Kremer K 1988 The bond fluctuation method—a new effective algorithm for the dynamics of polymers in all spatial dimensions Macromolecules 21 2819... 

I. Carmesin, K. Kremer. The bond fluctuation method a new effective algorithm for dynamics of polymers in all spatial dimensions. Macromolecules 27 2819-2823, 1988. 

Y. Rouault, A. Milchev. Monte Carlo study of living polymers with the bond-fluctuation method. Phys Rev E 57 5905-5910, 1995. 

Version of the Bond Fluctuation Method for Lattice Polymers Erratum Notice, ibid., 71, 343 (1992). 

Polymer Melts A 2-D Monte Carlo Study in the Framework of the Bond Fluctuation Method. 

H. P. Wittman, K. Kremer, and K. Binder, /. Chem. Phys., 96, 6291 (1992). Glass Transition of Polymer Melts A Two-Dimensional Monte Carlo Study in the Framework of the Bond Fluctuation Method. 

I. Carmesin and K. Kremer (1988) The bond fluctuation method - a new effective algorithm for the dynamics of polymers in all spatial dimensions. Macromolecules 21, pp. 2819-2823 H.-P. Deutsch and K. Binder (1991) Interdiffusion and self-diffusion in polymer mixtures - a monte-carlo study. J. Chem. Phys. 94, pp. 2294-2304... 

Carmesin, I. and Kremer, K. The bond fluctuation method a new effective algorithm for the dynamics of polymers in all spatial dimensions. Macromolecules, 21,2819-23 (1988). Hoogerbrugge, P. J. and Koelman, J. M. V. A. Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhys Lett., 19,155-60 (1992). 

MD. On an RISC workstation, Milchev et al. found that the CPU time to reach for their off-lattice MC simulations are only about 30% slower than the bond fluctuation algorithm on the same computer. Generally speaking, the off-lattice bead-spring models are the most flexible but not always the fastest. For those problems in which it is applicable, the bond fluctuation method is currently the most efficient. 

More recently Schulz and Sonuner studied randomly crosslinked polymer networks by the bond fluctuation method and compared their... 

Fig. 9.3 Illustration of the bond fluctuation method for a 2d linear polymer. Possible moves of the two monomers are indicated.

One advantage of the bond fluctuation method is that it works well on a variety of platforms, including vector computers, massively parallel computers, and super scalar processors. For a dense polymer melt in three dimensions, the vectorized code gives ca. 1.7 x 10 attempted moves per second for one processor on the Cray YMP for a volume fractions of (f) = 0.41. On massively parallel computers, the program has only been run to date in such a way that each processor ran one independent system. While the method should be parallelizable across multiple processors, this has not been done yet. 

Batoulis and Kremer were able to make very accurate estimates of the exponent 7 as well as p r) and (R ) for/< 6 in a good solvent. Dynamic MC also works well in this limit, particularly if one invokes nonlocal moves, such the pivot algorithm.However as /increases, the interior becomes very dense and many of these methods fail or become inefficient. In this case, one can use either MD methods or a local stochastic MC method such as the bond fluctuation method on a lattice or a simple off-lattice MC in which one attempts to move one monomer at a time. It is also possible to use nonlocal moves in the dilute, outer regions of the star and local moves near the interior, though this has not been done to the best of our knowledge. 

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