Advances in Theoretical Calculations for Polymer-derived Ceramics Research

LI Yi-zheng; HOU Ding-yu; TIAN Yue-long; JIANG Jian; XU Cai-hong; ZHANG Zong-bo

doi:10.14028/j.cnki.1003-3726.2025.25.053

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Advances in Theoretical Calculations for Polymer-derived Ceramics Research

更新时间：2025-06-25

- Advances in Theoretical Calculations for Polymer-derived Ceramics Research
- Polymer Bulletin Vol. 38, Issue 7, Pages: 1093-1105(2025)
- 作者机构：
  
  1.中国科学院化学研究所，中国科学院极端环境高分子材料重点实验室，北京 100190
  2.中国科学院大学化学科学学院，北京 100049
  3.中国科学院化学研究所，高分子物理与化学实验室，北京分子科学国家研究中心，北京 100190
  4.航天材料及工艺研究所，北京 100076
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2025.25.053
  CLC：
- Received：18 February 2025，
  
  Accepted：29 March 2025，
  
  Published Online：10 June 2025，
  
  Published：20 July 2025
- 稿件说明：
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李逸征, 侯丁钰, 田跃龙, 江剑, 徐彩虹, 张宗波. 理论计算用于聚合物前驱体转化陶瓷研究的进展. 高分子通报, 2025, 38(7), 1093–1105.

Li, Y. Z.; Hou, D. Y.; Tian, Y. L.; Jiang, J.; Xu, C. H.; Zhang, Z. B. Advances in theoretical calculations for polymer-derived ceramics research. Polym. Bull. (in Chinese), 2025, 38(7), 1093–1105.
李逸征, 侯丁钰, 田跃龙, 江剑, 徐彩虹, 张宗波. 理论计算用于聚合物前驱体转化陶瓷研究的进展. 高分子通报, 2025, 38(7), 1093–1105. DOI： 10.14028/j.cnki.1003-3726.2025.25.053.

Li, Y. Z.; Hou, D. Y.; Tian, Y. L.; Jiang, J.; Xu, C. H.; Zhang, Z. B. Advances in theoretical calculations for polymer-derived ceramics research. Polym. Bull. (in Chinese), 2025, 38(7), 1093–1105. DOI： 10.14028/j.cnki.1003-3726.2025.25.053.

摘要

聚合物前驱体转化法作为一类重要的陶瓷制备方法，已经受到广泛的关注，围绕聚合物前驱体转化过程、转化机理也开展了大量研究，但是因其复杂性及实验方法所限，目前对转化过程中前驱体的微观结构演变仍不清晰。近年来，有研究者将计算模拟手段应用到聚合物前驱体转化陶瓷的研究中，以帮助了解前驱体转化过程。按照计算原理，计算模拟方法可以分为量子化学计算和分子力场模拟两大类。本文将按照计算原理和具体任务类型，综述各类计算模拟方法在聚合物前驱体转化陶瓷研究方面的应用进展，并总结各计算模拟方法的特点，为研究者在实际研究中选择不同的计算模拟方法提供参考。

Abstract

Polymer precursor derived ceramic routes

which represent a significant method in ceramic fabrication

have garnered considerable attention. Extensive investigations have been conducted to elucidate the precursor conversion process and its underlying mechanism. However

owing to the complexity of the process and the limitations of the experimental methods

a clear understanding of the microstructural evolution of the precursors during conversion remains elusive. Recent advances have led to the implementation of computational simulation techniques in the study of precursor-derived ceramics with the objective of facilitating a more nuanced understanding of the precursor conversion process. Based on the underlying computational principles

these methodologies can be broadly categorized into two primary categories: quantum chemical calculations and molecular force field simulations. This review will delineate the application and advancements of various computational simulation methods in polymer precursor derived ceramic research

categorized according to both computational principles and specific tasks. Furthermore

the characteristics of each method are summarized as a reference for researchers to select appropriate computational simulation techniques for their research.

关键词

Keywords

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