Advanced Monte Carlo algorithm for the atomistic simulation of short- and long-chain branched polymers: Implementation for model H-shaped, A 3AA3 multiarm (pom-pom), and short-chain branched polyethylene melts

Macromolecules

Volumn 43, Issue 2, 2010, Pages 986-1002

  Baig, Chunggi ^a   Alexiadis, Orestis ^a   Mavrantzas, Vlasis G ^a  

^a UNIVERSITY OF PATRAS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

1-HEXENE; 1-OCTENE; ATOMIC COORDINATE; ATOMISTIC SIMULATIONS; BRANCH POINTS; BRANCHED POLYMER; BRANCHED SYSTEM; CANONICAL ENSEMBLE; CARBON ATOMS; CHAIN LENGTH DISTRIBUTION; CHAIN STRETCHING; CHAIN SYSTEMS; CONCERTED ROTATIONS; CONFIGURATIONAL BIAS; CONFORMATIONAL PROPERTIES; DETAILED MODELS; H-SHAPED; H-SHAPED POLYMERS; INTERNAL DEGREES OF FREEDOM; LENGTH SCALE; LOCAL STRUCTURE; MOLECULAR ARCHITECTURE; MONTE CARLO; MONTE CARLO ALGORITHMS; PACKING PROPERTIES; ROBUST SIMULATIONS; SHORT-CHAIN BRANCHED POLYETHYLENES; SIMULATED SYSTEM; TENSILE FORCES; UNIFORM DISTRIBUTION;

CHAIN LENGTH; CHAINS; CONFORMATIONS; COPOLYMERIZATION; COPOLYMERS; ETHYLENE; LINEAR SYSTEMS; MACROMOLECULES; MONTE CARLO METHODS; POLYDISPERSITY; POLYETHYLENES;

ALGORITHMS;

EID: 74849110289     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma902199g     Document Type: Article

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