2002
DOI: 10.1016/s0377-0257(02)00132-5
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Brownian dynamics simulations of bead-rod and bead-spring chains: numerical algorithms and coarse-graining issues

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Cited by 168 publications
(169 citation statements)
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“…Phantom chain bead-spring computations done with the semi-implicit predictor corrector scheme of [41] are unconditionally stable. However, entangled chain dynamics algorithms implement the explicit midpoint method of Fixman [21], which needs a significantly smaller than the spring relaxation time step in order to avoid numerical instability due to polymer extension beyond the maximum chain length in flow areas of strong extensional stretching.…”
Section: Algorithmic Information Flow Chartmentioning
confidence: 99%
“…Phantom chain bead-spring computations done with the semi-implicit predictor corrector scheme of [41] are unconditionally stable. However, entangled chain dynamics algorithms implement the explicit midpoint method of Fixman [21], which needs a significantly smaller than the spring relaxation time step in order to avoid numerical instability due to polymer extension beyond the maximum chain length in flow areas of strong extensional stretching.…”
Section: Algorithmic Information Flow Chartmentioning
confidence: 99%
“…(35) are based on implicit schemes. For example, Somasi et al [63] proposed a fully implicit scheme inspired in the two-step semi-implicit algorithm proposed byÖttinger for FENE dumbbells [3]. In general, at each time step, those implicit methods are composed of a predictor step followed by a corrector one.…”
Section: Integration Schemesmentioning
confidence: 99%
“…In the freely-jointed ball-rod model we initially implemented, as with many other current implementations (e.g., [34]), crossing of rod sections is allowed. The resulting behavior has a strong theoretical foundation (e.g., [35]) and is therefore important for algorithm validation, but does not respect the correct noncrossing physical behavior of real molecules.…”
Section: Particle Interactionsmentioning
confidence: 99%