Influence of topology on effective potentials: Coarse-graining ring polymers

Soft Matter

Volumn 6, Issue 11, 2010, Pages 2435-2441

  Narros, Arturo ^a   Moreno, Angel J ^b   Likos, Christos N ^a,c  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b CENTRO MIXTO CSIC UPV EHU   (Spain)

^c UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CENTERS-OF-MASS; COARSE GRAINING; EFFECTIVE INTERACTIONS; EFFECTIVE POTENTIALS; INTEGRAL-EQUATION THEORY; INTERACTION POTENTIALS; MANY-BODY; MICROSCOPIC MODELS; MONOMER-MONOMER INTERACTIONS; POLYMER CONCENTRATIONS; RING POLYMERS; SEMIDILUTE REGIME; TOPOLOGICAL CONSTRAINTS;

COMPUTER SIMULATION; MONOMERS; TOPOLOGY;

POLYMERS;

EID: 77952810179     PISSN: 1744683X     EISSN: 17446848     Source Type: Journal    
DOI: 10.1039/c001523g     Document Type: Article

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42. Note that the hard constraints imposed by Model II at r = σh and r = ζσ, necessary for the MC simulations, were actually never approached in the MD simulations. A routine was implemented in the MD code in order to check for this point at each time step. Thus, in practice, only the finite continuous range of the potentials of Model II was explored in the MD simulations, allowing for standard integration of the equations of motion