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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Detalles Bibliográficos
Autor principal: Varadwaj, Pradeep R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7285100/
https://www.ncbi.nlm.nih.gov/pubmed/32375392
http://dx.doi.org/10.3390/polym12051054

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7285100/
https://www.ncbi.nlm.nih.gov/pubmed/32375392
http://dx.doi.org/10.3390/polym12051054

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