七异辛基三羟基硅倍半氧烷及其锂盐的合成表征与分子动力学模拟

赵贺一; 梁嘉香; 杨荣杰

doi:10.14028/j.cnki.1003-3726.2026.25.317

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七异辛基三羟基硅倍半氧烷及其锂盐的合成表征与分子动力学模拟

研究论文 | 更新时间：2026-04-30

- 七异辛基三羟基硅倍半氧烷及其锂盐的合成表征与分子动力学模拟
- Synthesis and Molecular Dynamics Simulation of Isooctyltriethoxysilane and Its Lithium Salt Compounds
- 高分子通报 2026年39卷第5期页码：764-773
- 作者机构：
  
  北京理工大学材料学院国家阻燃材料工程技术研究中心　北京 100081
- 作者简介：
  
  yrj@bit.edu.cn
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2026.25.317
  中图分类号：
- 收稿：2025-11-03，
  
  录用：2026-02-26，
  
  网络首发：2026-04-09，
  
  纸质出版：2026-05-20
- 稿件说明：
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赵贺一, 梁嘉香, 杨荣杰. 七异辛基三羟基硅倍半氧烷及其锂盐的合成表征与分子动力学模拟. 高分子通报, 2026, 39(5), 764–773.

Zhao, H. Y.; Liang, J. X.; Yang, R. J. Synthesis and molecular dynamics simulation of isooctyltriethoxysilane and its lithium salt compounds. Polym. Bull. (in Chinese), 2026, 39(5), 764–773.
赵贺一, 梁嘉香, 杨荣杰. 七异辛基三羟基硅倍半氧烷及其锂盐的合成表征与分子动力学模拟. 高分子通报, 2026, 39(5), 764–773. DOI： 10.14028/j.cnki.1003-3726.2026.25.317.

Zhao, H. Y.; Liang, J. X.; Yang, R. J. Synthesis and molecular dynamics simulation of isooctyltriethoxysilane and its lithium salt compounds. Polym. Bull. (in Chinese), 2026, 39(5), 764–773. DOI： 10.14028/j.cnki.1003-3726.2026.25.317.

摘要

高产率高纯度地制备了七异辛基三羟基硅倍半氧烷(iO-T

)及其锂盐(iO-T

-OLi)。通过傅里叶变换红外光谱(FTIR)、核磁共振(NMR)和基质辅助激光解吸电离飞行时间质谱(MALDI-TOF MS)多种手段对产物结构进行了系统表征，确认iO-T

-OLi为锂盐二取代结构，拓展了不完全缩合POSS的结构类型。采用示差扫描量热分析(DSC)测定了iO-T

和iO-T

-OLi的玻璃化转变温度(

)，在10 K/min的升温速率下分别为244.05和239.35 K，采用分子动力学(MD)模拟的iO-T

和iO-T

-OLi的

则分别为225.87和216.45 K，揭示了iO-T

和iO-T

-OLi的玻璃化转变行为。计算了iO-T

和iO-T

-OLi的径向分布函数，从分子间相互作用及链运动方面进行了详细分析。

Abstract

Isooctyltriethoxysilane (iO-T

) and its lithium salt compounds (iO-T

-OLi) were prepared with high yield and high purity. The structures of the products were systematically characterized using diverse methods

including Fourier transform infrared spectroscopy (FTIR)

nuclear magnetic resonance spectroscopy (

H-NMR

C-NMR

Si-NMR)

and MALDI-TOF MS. It was confirmed that iO-T

-OLi possesses a disubstituted lithium salt structure

thereby expanding the structural diversity of incompletely condensed POSS. The glass transition temperatures (

) of iO-T

and iO-T

-OLi were determined via differential scanning calorimetry (DSC) at a heating rate of 10 K/min

yielding values of 244.05 and 239.35 K

respectively. Additionally

the

values derived from molecular dynamics (MD) simulations were 225.87 and 216.45 K

respectively

providing insights into the glass transition behaviors of the compounds. Furthermore

radial distribution functions for both iO-T

and iO-T

-OLi were calculated

and a detailed analysis was performed considering intermolecular interactions and chain dynamics.

关键词

Keywords

references

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