Issue 32, 2018, Issue in Progress
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RSC Advances

Examining the effect of hydroxyl groups on the thermal properties of polybenzoxazines: using molecular design and Monte Carlo simulation

Kan Zhang,a   Lu Han,b   Yijing Nie,*a   Matthew Louis Szigetib  and  Hatsuo Ishida ORCID logo *b  

* Corresponding authors

a School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China
E-mail: nieyijing@ujs.edu.cn

b Department of Macromolecular Science and Engineering, Case Western Reserve University, Cleveland, OH, USA
E-mail: hxi3@cwru.edu

Abstract

The influence of methylol and phenolic hydroxyl on the thermal properties of polybenzoxazines has been studied using two monofunctional benzoxazine monomers synthesized from para methylol-/ethyl- phenol, aniline and paraformaldehyde. The chemical structures of the synthesized monomers are confirmed by 1H nuclear magnetic resonance (NMR), 13C NMR and Fourier transform infrared spectroscopy (FT-IR). Polymerizations are monitored by differential scanning calorimetry (DSC). The glass transition temperature (Tg) of each polybenzoxazine is measured by DSC as well as dynamic mechanical analysis (DMA), indicating the greatly increased Tg via incorporation of methylol functionality into benzoxazine moiety. Monte Carlo simulations are also applied to further investigate the underlying structure-property relationship between intermolecular hydrogen-bonding network originating from different types of hydroxyl groups and thermal properties of polybenzoxazines. The agreement between the experimental and simulation results provide us with a fundamental understanding of the designing roles in highly thermally stable polybenzoxazines.

Graphical abstract: Examining the effect of hydroxyl groups on the thermal properties of polybenzoxazines: using molecular design and Monte Carlo simulation

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Article information

DOI
https://doi.org/10.1039/C8RA02033G
Article type
Paper
Submitted
07 Mar 2018
Accepted
11 May 2018
First published
18 May 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 18038-18050

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Examining the effect of hydroxyl groups on the thermal properties of polybenzoxazines: using molecular design and Monte Carlo simulation

K. Zhang, L. Han, Y. Nie, M. L. Szigeti and H. Ishida, RSC Adv., 2018, 8, 18038 DOI: 10.1039/C8RA02033G

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