Predicting experimental results for polyethylene by computer simulation

[Display omitted] This feature article reviews several aspects of computational approaches to polyethylene melt and solid state properties in relation to existing experimental results. Based on 40 years of experience in the field, we offer a personal view of how computer simulations are helping to u...

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Bibliographic Details
Published in:European polymer journal 2018-02, Vol.99, p.298-331
Main Authors: Ramos, J., Vega, J.F., Martínez-Salazar, J.
Format: Article
Language:English
Subjects:
Branching
Computer simulation
Computer simulations
Crystallization
Crystals
Dynamics
Entanglement
Mechanical properties
Molecular architecture
Polyethylene
Polyethylenes
Polymers
Predictions
Rheological properties
Solid state
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Summary:[Display omitted] This feature article reviews several aspects of computational approaches to polyethylene melt and solid state properties in relation to existing experimental results. Based on 40 years of experience in the field, we offer a personal view of how computer simulations are helping to understand the physics of polyethylene as a model polymer. The first issue discussed is the molten state of polyethylene, including static and dynamic properties and entanglement features along with their impacts on rheological behaviour. We then examine the glass transition, crystallization process and solid state structure, including the interlamellar region. This is followed by brief descriptions of the latest advances in simulating mechanical properties and of the various methodologies used to simulate the physics of polyethylene. Throughout the manuscript, references are made to our own work and also to studies by many other authors that have nicely contributed to developments in simulating the physics of polyethylene in close agreement with experimental results.
ISSN:0014-3057
1873-1945
DOI:10.1016/j.eurpolymj.2017.12.027