A trajectory-extending kinetic Monte Carlo (TEKMC) method for estimating penetrant diffusion coefficients in molecular dynamics simulations of glassy polymers

Macromolecules

Volumn 43, Issue 21, 2010, Pages 9210-9214

  Neyertz, S ^a   Brown, D ^a  

^a UNIVERSITÉ DE SAVOIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION COEFFICIENTS; GLASSY POLYMERS; KINETIC MONTE CARLO; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; PENETRANT MOLECULES; PENETRANT SYSTEMS; PERIODIC SYSTEM; POLYMER SYSTEMS; SIMPLE METHOD; TIME INTERVAL; TIME RANGE;

DIFFUSION; MOLECULAR DYNAMICS; POLYMERS;

MONTE CARLO METHODS;

EID: 78149255331     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma1019895     Document Type: Article

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