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Volumn 385, Issue 5-6, 2004, Pages 351-356

Order-disorder transitions and melting in a helical polymer crystal: Molecular dynamics calculations of model poly(ethylene oxide)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; HYDROGEN; MACROGOL; OXYGEN; POLYMER;

EID: 1242338853     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.12.116     Document Type: Article
Times cited : (7)

References (33)
  • 9
    • 0001712066 scopus 로고    scopus 로고
    • J. Phys. Chem. B. 101:1997;2745.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 2745
  • 18
    • 85030911683 scopus 로고    scopus 로고
    • note
    • As the polymer chains in our simulation were connected head-to-tail to remove end effects, conformational excitations which produce a helical pitch that is a non-integral divisor of the simulation cell along c -axis are forbidden.
  • 24
    • 85030893556 scopus 로고    scopus 로고
    • note
    • The conformational transition at 390 K can be observed by using time averaged configurations that filters thermal vibrations. The analyses reported in Fig. 2 are obtained over a short run of length 5.4 ps with a time resolution of 27 fs, so as to minimize the effects of chain diffusion.
  • 28
    • 0037109569 scopus 로고    scopus 로고
    • The temperature(s) of the melting transition(s) observed in our simulation are higher than that found in experiment [9]. This could either be due to superheating of the crystalline state in the simulation due to larger heating rates, to an overstabilization of the crystal arising from the interaction potential, and could also arise from the bond that connects the two ends of the polymer chain across the simulation cell. For effects on heating rates on melting of PEO, see. MD runs on finite chains adopt the same crystal structure and exhibit both the premelting and the melting transition, similar to the data reported here
    • The temperature(s) of the melting transition(s) observed in our simulation are higher than that found in experiment [9]. This could either be due to superheating of the crystalline state in the simulation due to larger heating rates, to an overstabilization of the crystal arising from the interaction potential, and could also arise from the bond that connects the two ends of the polymer chain across the simulation cell. For effects on heating rates on melting of PEO, see Madbouly S.A., Wolf B.A. J. Chem. Phys. 117:2002;7357. MD runs on finite chains adopt the same crystal structure and exhibit both the premelting and the melting transition, similar to the data reported here.
    • (2002) J. Chem. Phys. , vol.117 , pp. 7357
    • Madbouly, S.A.1    Wolf, B.A.2
  • 30
    • 0027602422 scopus 로고
    • Ungar G. Polymer. 34:1993;2050.
    • (1993) Polymer , vol.34 , pp. 2050
    • Ungar, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.