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Calculation of rotational barriers in amorphous polymers

✍ Scribed by Jozef Tiňo; Igor Koreň; Pavol Mach; Ján Urban

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
464 KB
Volume
5
Category
Article
ISSN
1022-1344

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✦ Synopsis

The Monte Carlo method was used for generation of amorphous polyethylene configurations on a diamond lattice. Chain building was performed on the tetrahedral lattice of edges 36,62 and 43 A with periodic boundary conditions imposed. 32 chains were generated, each with a length of 100 CH,-groups (resulting density = 0.81 g . ~m -~) .

Small spherical volumes with a radius of 10 A were chosen at random from the total volume for the calculation of rotational barriers. The rotating bond was chosen to be close to the center of this sphere. We employed the method of molecular mechanics in order to calculate the rotational barriers. The calculation was made for 578 rotating bonds and the obtained distribution of rotational barriers is approximated by the corresponding r-distribution.

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