Atomistic Simulation of a Thermoplastic Polyurethane and Micromechanical Modeling
| Autor: | Pieter J. in 't Veld, Gregory C. Rutledge, Nikolaos Lempesis |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
Thermoplastic Materials science Polymers and Plastics Organic Chemistry Monte Carlo method Oxide 02 engineering and technology Polymer 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Inorganic Chemistry Thermoplastic polyurethane Molecular dynamics chemistry.chemical_compound chemistry Polymer chemistry Materials Chemistry Copolymer Lamellar structure Composite material 0210 nano-technology |
| Zdroj: | Macromolecules. 50:7399-7409 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/acs.macromol.7b01296 |
| Popis: | Thermoplastic polyurethanes constitute a versatile family of materials with a broad variety of engineering applications. However, connection between their chemical structure and mechanical properties remains elusive, in large part due to their heterogeneous nature, arising from segregation of chemically distinct segments into separate domains, with resulting complex morphologies. Using atomistic simulations, we examine the structure and mechanical properties of a common family of thermoplastic polyurethanes (TPU) comprising 4,4′-diphenylmethane diisocyanate and n-butanediol (hard segment) and poly(tetramethylene oxide) (soft segment). A lamellar stack model previously developed for the study of semicrystalline polymers is applied here for the first time to a phase-segregated copolymer. Equilibrium structure and properties were evaluated for TPUs with different ratios of hard and soft components, using a combination of Monte Carlo and molecular dynamics simulations. Stress–strain behaviors were then evalua... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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