Combined Molecular Dynamics and DFT Simulation Study of the Molecular and Polymer Properties of a Catechol-Based Cyclic Oligomer of Polyether Ether Ketone
The geometrical, energetic, noncovalent, and material properties of a catechol-based cyclic oligomer of Polyether Ether Ketone (PEEK) called o-PEEK were investigated using Molecular Dynamics (MD) and Density Functional Theory (DFT) simulations. The DFT (and MD) calculation performed with the PBEsol...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-05-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/12/5/1054 |