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Volumn 42, Issue 12, 2009, Pages 4300-4309

Modeling entangled dynamics: Comparison between stochastic single-chain and multichain models

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN MODELS; ENTANGLED POLYMERS; GENERALIZED LANGEVIN EQUATION; MEAN-SQUARE; MEAN-SQUARE DISPLACEMENT; PARAMETER VALUES; REPULSIVE POTENTIALS; SPRING MODEL; STATIC STRUCTURES; STOCHASTIC MOLECULAR DYNAMICS; TIME-DEPENDENT STRESS RELAXATION;

EID: 67649223428     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma802059p     Document Type: Article
Times cited : (44)

References (33)
  • 11
    • 67649150230 scopus 로고    scopus 로고
    • 33
    • 33
  • 20
    • 67649153444 scopus 로고    scopus 로고
    • Private communication
    • Ramirez, J. Private communication.
    • Ramirez, J.1
  • 26
    • 67649175888 scopus 로고    scopus 로고
    • 12 it is not necessary to add data to the G(t) correlator at every time step in the slip-spring model. This would result in a further speed-up of the slip-spring model than that quoted in the main text.
    • 12 it is not necessary to add data to the G(t) correlator at every time step in the slip-spring model. This would result in a further speed-up of the slip-spring model than that quoted in the main text.
  • 27
    • 67649193701 scopus 로고    scopus 로고
    • One might wonder why the MD simulations were not performed with 10 chains or the slip-spring simulations with 70 chains for easier comparison. This is due to two reasons. The size of the box used in the MD simulation of a polymer melt must be sufficiently large to ensure that parts of the chain that should not interact with each other actually do not do so; i.e, one should beware of the periodic image in a neighboring box. As the box size is related to the number of chains in the MD box through the density of the system, the number of chains cannot be arbitrarily reduced. We can indeed perform the slip-spring simulations with 70 chains but this is unnecessary to obtain good statistics and therefore a waste of computing resources. Data of excellent quality can be obtained using just 10 chains and hence the comparison used provides a fairer measure of the actual speed-up obtained
    • One might wonder why the MD simulations were not performed with 10 chains or the slip-spring simulations with 70 chains for easier comparison. This is due to two reasons. The size of the box used in the MD simulation of a polymer melt must be sufficiently large to ensure that parts of the chain that should not interact with each other actually do not do so; i.e., one should beware of the periodic image in a neighboring box. As the box size is related to the number of chains in the MD box through the density of the system, the number of chains cannot be arbitrarily reduced. We can indeed perform the slip-spring simulations with 70 chains but this is unnecessary to obtain good statistics and therefore a waste of computing resources. Data of excellent quality can be obtained using just 10 chains and hence the comparison used provides a fairer measure of the actual speed-up obtained.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.