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Volumn 42, Issue 19, 2009, Pages 7579-7588

Coarse-grained polymer melts based on isolated atomistic chains: Simulation of polystyrene of different tacticities

Author keywords

[No Author keywords available]

Indexed keywords

ATACTIC; ATOMISTIC MODELS; COARSE GRAINED MODELS; COARSE GRAINING; COARSE-GRAINED; DEGREES OF FREEDOM; LENGTH SCALE; LOCAL CHAIN CONFORMATION; MELT PROPERTIES; NONBONDED INTERACTION; PARAMETRIZATIONS; STEREOREGULAR; TACTICITIES;

EID: 70349918314     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma901242h     Document Type: Article
Times cited : (167)

References (41)
  • 25
    • 70349908183 scopus 로고    scopus 로고
    • note
    • Thus, strictly speaking, Vpmfexcl,AA is not a PMF since the sampling was not done with the Hamiltonian for which the forces were evaluated. However, in our tests the difference to a PMF with a repeated sampling was within the error bars. The advantage of reusing the trajectory is a saving of half of the CPU time.
  • 38
    • 70349895803 scopus 로고    scopus 로고
    • note
    • Reference 34 gives an experimental value of 10.6 for the C∞ of syndiotactic PS. This value, however, is calculated with a monomer length lm of 2.52 Å. Taking into account carbon-carbon bonds along the backbone (two per monomer) and their bond length l of 1.53 A gives a value of 14.4 ± 2.8 for the C∞. This way of defining C∞ is used in this work as well as in ref 36.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.