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Volumn 33, Issue 24, 2000, Pages 9098-9108

Bond scission in a perfect polyethylene chain and the consequences for the ultimate strength

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; HEAT TREATMENT; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; MOLECULAR WEIGHT; POLYETHYLENES; QUANTUM THEORY; RELAXATION PROCESSES; STRAIN RATE; THERMAL EFFECTS;

EID: 0034318046     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma000682a     Document Type: Article
Times cited : (29)

References (40)
  • 12
    • 84963399577 scopus 로고
    • The role of intra-and intermolecular cohesion in fracture initiation of high polymers
    • Kaush, H. H., Hassell, J. A., Jaffee, R. I., Eds.; Plenum Press: New York
    • Kausch, H. H.; Becht, J. The role of intra-and intermolecular cohesion in fracture initiation of high polymers. In Deformation and Fracture of High Polymers; Kaush, H. H., Hassell, J. A., Jaffee, R. I., Eds.; Plenum Press: New York, 1974.
    • (1974) Deformation and Fracture of High Polymers
    • Kausch, H.H.1    Becht, J.2
  • 18
    • 0343945904 scopus 로고    scopus 로고
    • note
    • The atoms are treated as classical particles. The effect of treating the atomic coordinates, excluding the reaction coordinate, quantum mechanically is estimated in section 4.2 using the quantum mechanical partition function.
  • 19
    • 0343945903 scopus 로고    scopus 로고
    • note
    • c, apart from degeneracies, define the breaking segment.
  • 21
    • 27744460065 scopus 로고
    • Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558; 1994, 49, 14251.
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
  • 30
    • 0343510113 scopus 로고    scopus 로고
    • note
    • The value of 334 GPa mentioned in the Introduction was for an area at 4 K.
  • 32
    • 0342639879 scopus 로고    scopus 로고
    • note
    • The reader, who would like to use the presented scheme, is cautioned that for very low strains the transition state is found in a larger unit cell: going to lower strains, the breaking bond will at a certain point increase more (it can go to infinity) than the all other bonds will shrink, since they have to have positive strain. This implies that there is a minimal length L*, below which no transition state exists.
  • 34
    • 0342639874 scopus 로고    scopus 로고
    • note
    • An additional correction to the dynamical matrix has been applied since residual interchain interactions led to a spurious imaginary rotation mode in the spectra. The calculated force constants are adjusted in such a way that only the energy of this specific mode was shifted to zero at Γ.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.