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Calculation of rotational barriers in amorphous polymers
Author(s) -
Tiňo Jozef,
Koreň Igor,
Mach Pavol,
Urban Ján
Publication year - 1996
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1996.040050104
Subject(s) - amorphous solid , monte carlo method , diamond , materials science , periodic boundary conditions , tetrahedron , lattice (music) , radius , rotation around a fixed axis , statistical physics , molecular physics , condensed matter physics , boundary value problem , physics , classical mechanics , crystallography , chemistry , mathematics , quantum mechanics , composite material , statistics , computer security , computer science , acoustics
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 Å with periodic boundary conditions imposed.32 chains were generated, each with a length of 100 CH 2 ‐groups (resulting density = 0.81 g·cm −3 ). Small spherical volumes with a radius of 10 Å 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 Γ‐distribution.