Computational Characterization of Nylon 4, a Biobased and Biodegradable Polyamide Superior to Nylon 6.

ABSTRACT: This study is an attempt to develop a theoretical methodology to elucidate or predict the structural characteristics and the physical properties of an isolated polymeric chain and its crystalline state precisely and quantitatively. To be more specific, conformational characteristics of a biobased and biodegradable polyamide, nylon 4, in the free state have been revealed by not only ab initio molecular orbital calculations on its model compound but also nuclear magnetic resonance experiments for the model and nylon 4. Furthermore, the crystal structure and solid-state properties of nylon 4 have been elucidated by density functional theory calculations with a dispersion force correction under periodic boundary conditions. In the free state, the nylon 4 chain forms intramolecular N-H···O=C hy

SUBMITTER: Fukuda Y 

PROVIDER: S-EPMC6645086 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature