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Volumn 72, Issue 6, 1999, Pages 1203-1211

Side chain dynamics in poly(ethyl acrylate) studied by molecular dynamics simulation

Author keywords

[No Author keywords available]

Indexed keywords

ACRYLIC ACID DERIVATIVE; POLY(ETHYL ACRYLATE); UNCLASSIFIED DRUG;

EID: 0033028623     PISSN: 00092673     EISSN: None     Source Type: Journal    
DOI: 10.1246/bcsj.72.1203     Document Type: Article
Times cited : (4)

References (75)
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    • note
    • The program was written by S. Kuwajima mainly at CRC Research Institute, Inc., and partly elsewhere. The executable program was commercially available from CRC Research Institute, Inc. Now the modified program "NanoBox" is commercially available from Nano-simulation Associates.
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    • note
    • If the relative hardness of the program coding is put aside, the Parrinello-Rahman (PR) type approach is best because it gives polymer samples full degrees of freedom to relax. However, more restrictive approaches like ours should work as well unless polymer samples are too small. In the MD studies of amorphous polymers the PR type approach is rather exceptional (e.g., Refs. 15 and 31).
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    • note
    • Among the experiments which can be compared with MD results, the X-ray diffraction study will be the most important one with regard to the structure. On the other hand, global quantities such as the radius of gyration and end-to-end distance are unsuitable because these quantities do not equilibrate in the practical duration of the MD run (see Ref. 41).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.