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Structure–property Relationship of Nitramino Oxetane Polymers: a Computational Study on the Effect of Pendant Chains by Yiding Ma; Yingzhe Liu; Tao Yu; Weipeng Lai; Zhongxue Ge; Zhenyi Jiang is a Materials Science article available to read on EtoBox.

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A comprehensive study of the effect of the structure of pendant chains on the energetic and mechanical properties of nitramino oxetane polymers has been conducted. Enthalpy of formation (EOF), density, glass transition temperature, and elastic moduli were calculated quantum mechanics and molecular dynamic simulations. It is shown in this study that -CH groups are unfavorable for EOFs, densities, and elastic moduli of the polymers, whereas -NCHNO groups are favorable for these parameters. The glass transition temperature ( ) shows non-monotonic features with increasing -CH groups; it reaches a minimum value when the pendant chains consist of 1 or 2 -CH groups. Moreover, the location of the pendant chains can strongly affect of the polymers. Our study suggests that the asymmetric structure, distantly located pendant chains and appropriate length of the pendant chains can effectively reduce of the polymers with negligible compromise to other properties.

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Author

Yiding Ma; Yingzhe Liu; Tao Yu; Weipeng Lai; Zhongxue Ge; Zhenyi Jiang

Publisher

The Royal Society of Chemistry

Published

2019

Language

EN

Field

Materials Science (Physical Sciences)