ISSN:
0959-8103
Keywords:
polyethylene
;
pentacontane
;
molecular dynamics simulation
;
density
;
melting
;
speed of sound
;
expansivity
;
vibration
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
In this paper a discussion is given of the change of density with time and temperature within a crystal of 192 (CH2)50 chains, simulated by molecular dynamics computations at temperatures from 65 to 425 K. The highest temperatures exceed the melting temperature (about 365K). On simulation for times of up to 100 ps the temperature dropped through the melting temperature, permitting the study of the behavior of the crystal during initial melting, followed by limited recrystallization. In these short times only a limited number of chains on the surface can begin to coil and melt conformationally, but there is an indication of a disordering transition. A better comparison with experimental data on density, expansivity and speed of sound is possible.
Additional Material:
16 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/pi.1995.210360206
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