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Dynamics of a paraffin crystal (1993)

Liang, Guanghe L. ; Noid, Donald W. ; Sumpter, Bobby G. ; [et al.]

Basel : Wiley-Blackwell

Die Makromolekulare Chemie, Theory and Simulations 2 (1993), S. 245-255

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ISSN: 1018-5054

Keywords: Chemistry ; Polymer and Materials Science

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: Recently it has become possible to make a series of simulations on a supercomputer of the molecular motion of a pentacontane (C50H102) crystal containing close to 10000 atoms. Such a crystal is big enough to serve as a model of a macroscopic crystal. It can also serve as a model for polyethylene. The large volume of detailed information on the structure and motion permits a new level of understanding. Information on crystal appearance, pseudo-symmetric crystal structures, picosecond time-scale formation of conformational defects and the beginning of the melting process is presented.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/mats.1993.040020206

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