Crystalline Moduli of Polymers, Evaluated from Density Functional Theory Calculations under Periodic Boundary Conditions

[Image: see text] A theoretical methodology based on quantum chemistry to calculate mechanical properties of polymer crystals has been developed and applied to representative polymers. By density functional theory calculations including a dispersion force correction under three-dimensional periodic...

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Detalles Bibliográficos
Autores principales: Kurita, Taiga, Fukuda, Yuichiro, Takahashi, Morihiro, Sasanuma, Yuji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641976/
https://www.ncbi.nlm.nih.gov/pubmed/31458699
http://dx.doi.org/10.1021/acsomega.8b00506

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641976/
https://www.ncbi.nlm.nih.gov/pubmed/31458699
http://dx.doi.org/10.1021/acsomega.8b00506

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