Title of article
Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA)
Author/Authors
razeghizadeh, a Department of Physics - Faculty of Science, University Payame Noor , rafee, v Department of Physics - Faculty of Science, University Payame Noor
Pages
11
From page
209
To page
219
Abstract
In this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. Also, a direct correlation function of polyethylene based on the RISM theory is used. The free energy of a polyethylene is calculated using the density functional theory. The crystallization and also the solid and liquid densities of polyethylene are calculated and compared with the PRISM simulations and experimental results. It is shown that the results obtained by modified weighted density approximation (MWDA) are in a better agreement with the experimental results rather than the PRISM simulations.
Keywords
Modified weighted density , Polymer , Crystallization , PRISM simulations
Journal title
Physical Chemistry Research
Serial Year
2016
Record number
2509385
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