A Molecular Dynamics and Structural Unit Contribution Analysis of Waterborne Polyurethane Structure-property Relationships

Jia-yi Jiang; Zhou-yi Wang; Shi-bo Hong; Hao Long; Xu Ji; Li Zhou

doi:10.11777/j.issn1000-3304.2026.26047

您当前的位置：

首页 >

文章列表页 >

A Molecular Dynamics and Structural Unit Contribution Analysis of Waterborne Polyurethane Structure-property Relationships

Research Article | 更新时间：2026-06-02

- A Molecular Dynamics and Structural Unit Contribution Analysis of Waterborne Polyurethane Structure-property Relationships
- Acta Polymerica Sinica Vol. 57, Issue 6, Pages: 1402-1411(2026)
- 作者机构：
  
  1.四川大学化学工程学院成都 610065
  2.重庆国际复合材料股份有限公司重庆 400082
- 作者简介：
  
  Li Zhou, E-mail: chezli@scu.edu.cn
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2026.26047
  CLC：
- CSTR：32057.14.GFZXB.2026.7584
- Received：09 February 2026，
  
  Accepted：19 March 2026，
  
  Online First：11 May 2026，
  
  Published：20 June 2026
- 稿件说明：
移动端阅览
蒋佳仪, 王洲一, 洪士博, 龙浩, 吉旭, 周利. 基于分子动力学与结构单元贡献的水性聚氨酯构效关系. 高分子学报, 2026, 57(6), 1402-1411.

Jiang, J Y; Wang, Z Y; Hong, S B; Long, H; Ji, X; Zhou, L. A Molecular dynamics and structural unit contribution analysis of waterborne polyurethane structure-property relationships. Acta Polymerica Sinica (in Chinese), 2026, 57(6), 1402-1411.
蒋佳仪, 王洲一, 洪士博, 龙浩, 吉旭, 周利. 基于分子动力学与结构单元贡献的水性聚氨酯构效关系. 高分子学报, 2026, 57(6), 1402-1411. DOI： 10.11777/j.issn1000-3304.2026.26047. CSTR： 32057.14.GFZXB.2026.7584.

Jiang, J Y; Wang, Z Y; Hong, S B; Long, H; Ji, X; Zhou, L. A Molecular dynamics and structural unit contribution analysis of waterborne polyurethane structure-property relationships. Acta Polymerica Sinica (in Chinese), 2026, 57(6), 1402-1411. DOI： 10.11777/j.issn1000-3304.2026.26047. CSTR： 32057.14.GFZXB.2026.7584.

摘要

针对水性聚氨酯材料“结构-性能”关系复杂、微观机理不明确、传统研发依赖经验试错等问题，本研究提出一套基于分子模拟与结构单元贡献法耦合的研究方法. 首先，采用模块化设计策略解构复杂聚氨酯体系，通过分子动力学模拟获取关键组分的热力学参数. 其次，基于结构单元贡献法构建 “配方-性质”计算方法，实现从微观结构单元到链段运动能力的定量关联. 最后，结合构效关系分析与实验验证，建立材料性能调控策略. 基于具体案例，系统归纳了聚氨酯“高强高韧”“高刚高脆”及“刚韧平衡”3类典型力学行为特征及其微观调控机理，为水性聚氨酯材料的优化设计与性能定向调控提供了方法参考.

Abstract

To address the challenges associated with the traditional empirical trial-and-error approach in waterborne polyurethane research

this study presents an integrated methodology that combines molecular simulation and the structural unit contribution method. First

a modular design strategy was employed to deconstruct the polyurethane system

and the key thermodynamic parameters of the components were obtained through molecular dynamics simulations. Second

a "formulation-property" calculation method was established based on the structural unit contribution method

enabling a quantitative correlation from microscopic structural units to segmental mobility. Finally

by integrating the structure-property relationship analysis with experimental validation

a strategy for regulating the material performance was established. Case studies revealed three typical mechanical behavior characteristics of polyurethanes: "high strength and high toughness

" "high stiffness and high brittleness"

and "stiffness-toughness balance" along with their underlying microscopic regulation mechanisms. This study provides a methodological reference for the optimized design and performance-oriented regulation of waterborne polyurethane materials.

关键词

Keywords

references

栾皓幄 , 徐文彪 , 李翔宇 , 时君友 . 水性聚氨酯发展及改性研究概况 . 林产工业 , 2023 , 60 ( 1 ), 20 - 25 . doi: 10.19531/j.issn1001-5299.202301004 http://dx.doi.org/10.19531/j.issn1001-5299.202301004

汪洪 , 向勇 , 项晓东 , 陈立泉 . 材料基因组——材料研发新模式 . 科技导报 , 2015 , 33 ( 10 ), 13 - 19 . doi: 10.3981/j.issn.1000-7857.2015.10.001 http://dx.doi.org/10.3981/j.issn.1000-7857.2015.10.001

任龙芳 , 林聪聪 , 郭悦 , 强涛涛 , 郑永贵 , 邵庆涛 . 多羟基植酸衍生物交联改性水性聚氨酯胶黏剂的制备及其性能研究 . 陕西科技大学学报 , 2022 , 40 ( 4 ), 87 - 93 . doi: 10.3969/j.issn.1000-5811.2022.04.013 http://dx.doi.org/10.3969/j.issn.1000-5811.2022.04.013

瞿金清 , 罗春晖 , 陈焕钦 . 水性聚氨酯-丙烯酸酯的交联改性及涂膜性能 . 华南理工大学学报(自然科学版) , 2009 , 37 ( 6 ), 53 - 57 . doi: 10.3321/j.issn:1000-565X.2009.06.011 http://dx.doi.org/10.3321/j.issn:1000-565X.2009.06.011

瞿金清 , 向波 , 陈焕钦 . 多环氧交联剂改性水性聚氨酯的性能 . 四川大学学报(工程科学版) , 2012 , 44 ( 1 ), 154 - 158 .

田星 , 李杰 , 罗运军 . 超支化水性聚氨酯共混改性聚氨酯乳液的性能研究 . 北京理工大学学报 , 2012 , 32 ( 11 ), 1195 - 1199 . doi: 10.3969/j.issn.1001-0645.2012.11.021 http://dx.doi.org/10.3969/j.issn.1001-0645.2012.11.021

李凯斌 , 沈一丁 , 费贵强 , 王海花 . 聚乙烯醇共混改性紫外光固化水性聚氨酯 . 功能材料 , 2014 , ( 16 ), 16085 - 16089,16095 . doi: 10.3969/j.issn.1001-9731.2014.16.019 http://dx.doi.org/10.3969/j.issn.1001-9731.2014.16.019

宋海香 , 罗运军 , 罗巨涛 , 林洪升 , 瞿少敏 . 羟基硅油共聚改性水性聚氨酯的制备、表征与性能 . 化工学报 , 2006 , 57 ( 10 ), 2486 - 2490 . doi: 10.3321/j.issn:0438-1157.2006.10.042 http://dx.doi.org/10.3321/j.issn:0438-1157.2006.10.042

叶辉 , 席涛 , 姚路路 , 郝文涛 , 崔鹏 . 甲基丙烯酸甲酯共聚改性水性聚氨酯膜制备及膜性能 . 高分子材料科学与工程 , 2017 , 33 ( 7 ), 144 - 149 . doi: 10.16865/j.cnki.1000-7555.2017.07.025 http://dx.doi.org/10.16865/j.cnki.1000-7555.2017.07.025

王靓 , 赵石林 . 纳米氧化锡锑透明隔热涂料的制备及性能研究 . 涂料工业 , 2004 , 34 ( 10 ), 4 - 8 . doi: 10.3969/j.issn.0253-4312.2004.10.002 http://dx.doi.org/10.3969/j.issn.0253-4312.2004.10.002

何秋星 , 胡剑青 , 涂伟萍 . 纳米铋掺杂二氧化锡/水性聚氨酯复合材料 . 化工学报 , 2007 , 58 ( 11 ), 2920 - 2925 . doi: 10.3321/j.issn:0438-1157.2007.11.040 http://dx.doi.org/10.3321/j.issn:0438-1157.2007.11.040

侯孟华 , 刘伟区 , 陈精华 . 蒙脱土改性水性聚氨酯的研究 . 化学世界 , 2006 , 47 ( 2 ), 88 - 90, 98 . doi: JournalArticle/5ae12c11c095d71bbc8482eb http://dx.doi.org/JournalArticle/5ae12c11c095d71bbc8482eb

欧华林 , 张宝庆 , 刘琛阳 . 结构可控的聚合物长短刷接枝纳米粒子 . 高分子学报 , 2022 , 53 ( 11 ), 1388 - 1398 . doi: 10.11777/j.issn1000-3304.2022.22110 http://dx.doi.org/10.11777/j.issn1000-3304.2022.22110

罗艳龙 . 实验和分子模拟法对石墨烯修饰及溶聚丁苯橡胶复合材料的设计与制备研究 . 北京化工大学博士学位论文 , 2018 . doi: 10.7666/d.Y3389046 http://dx.doi.org/10.7666/d.Y3389046

Cai F. ; You G. H. ; Luo K. Q. ; Zhang H. ; Zhao X. Y. ; Wu S. Z. Click chemistry modified graphene oxide/styrene-butadiene rubber composites and molecular simulation study . Compos. Sci. Technol. , 2020 , 190 , 108061 . doi: 10.1016/j.compscitech.2020.108061 http://dx.doi.org/10.1016/j.compscitech.2020.108061

Schwab F. K. ; Denniston C. Reaction and characterisation of a two-stage thermoset using molecular dynamics . Polym. Chem. , 2019 , 10 ( 32 ), 4413 - 4427 . doi: 10.1039/c9py00521h http://dx.doi.org/10.1039/c9py00521h

Yilgör I. ; Yilgör E. ; Wilkes G. L. Critical parameters in designing segmented polyurethanes and their effect on morphology and properties: a comprehensive review . Polymer , 2015 , 58 , A1 - A36 . doi: 10.1016/j.polymer.2014.12.014 http://dx.doi.org/10.1016/j.polymer.2014.12.014

Guo R. ; Zhang Q. ; Wu Y. S. ; Chen H. B. ; Liu Y. H. ; Wang J. J. ; Duan X. L. ; Chen Q. ; Ge Z. S. ; Zhang Y. F. Extremely strong and tough biodegradable poly(urethane) elastomers with unprecedented crack tolerance via hierarchical hydrogen-bonding interactions . Adv. Mater. , 2023 , 35 ( 21 ), 2212130 . doi: 10.1002/adma.202212130 http://dx.doi.org/10.1002/adma.202212130

雷环宇 , 田国峰 , 肖美凤 , 李小兰 , 齐胜利 , 武德珍 . 分子模拟在聚酰亚胺研究中的应用 . 高分子学报 , 2019 , 50 ( 12 ), 1253 - 1262 . doi: 10.11777/j.issn1000-3304.2019.19157 http://dx.doi.org/10.11777/j.issn1000-3304.2019.19157

张荣纯 . 多相聚合物微观结构和分子间相互作用的固体NMR研究 . 高分子学报 , 2020 , 51 ( 2 ), 136 - 147 . doi: 10.11777/j.issn1000-3304.2019.19175 http://dx.doi.org/10.11777/j.issn1000-3304.2019.19175

梁馨元 , 张磊 , 刘琳琳 , 都健 . 基于分子动力学的橡胶聚合物计算机辅助设计方法 . 化工学报 , 2019 , 70 ( 2 ), 525 - 532 . doi: 10.11949/j.issn.0438?1157.20181068 http://dx.doi.org/10.11949/j.issn.0438?1157.20181068

邓竞科 , 李国平 , 罗运军 . GAP黏合剂体系交联网络结构研究 . 高分子学报 , 2016 , ( 4 ), 464 - 470 . doi: 10.11777/j.issn1000-3304.2016.15232 http://dx.doi.org/10.11777/j.issn1000-3304.2016.15232

胡剑青 , 涂伟萍 , 瞿金清 , 陈焕钦 . 聚酯型水性聚氨酯合成工艺 . 华南理工大学学报(自然科学版) , 2002 , 30 ( 4 ), 73 - 76 . doi: 10.3321/j.issn:1000-565X.2002.04.020 http://dx.doi.org/10.3321/j.issn:1000-565X.2002.04.020

He Y. ; Xie D. L. ; Zhang X. Y. The structure, microphase-separated morphology, and property of polyurethanes and polyureas . J. Mater. Sci. , 2014 , 49 ( 21 ), 7339 - 7352 . doi: 10.1007/s10853-014-8458-y http://dx.doi.org/10.1007/s10853-014-8458-y

Zhang P. ; Dai Y. D. ; Liu H. S. ; Dong B. T. ; Yao Y. L. ; Sun J. S. ; Yang T. ; Zhong X. Y. ; Bao J. W. The relationship between structure and performance of different polyimides based on molecular simulations . Polymers , 2023 , 15 ( 3 ), 646 . doi: 10.3390/polym15030646 http://dx.doi.org/10.3390/polym15030646

Zheng X. R. ; Guo Y. F. ; Douglas J. F. ; Xia W. J. Competing effects of cohesive energy and cross-link density on the segmental dynamics and mechanical properties of cross-linked polymers . Macromolecules , 2022 , 55 ( 22 ), 9990 - 10004 . doi: 10.1021/acs.macromol.2c01719 http://dx.doi.org/10.1021/acs.macromol.2c01719

黄聪聪 , 张宝庆 , 刘琛阳 . 聚酰亚胺玻璃化转变温度预测:基团贡献加和法与未知基团赋值 . 高等学校化学学报 , 2021 , 42 ( 8 ), 2617 - 2626 . doi: 10.7503/cjcu20210178 http://dx.doi.org/10.7503/cjcu20210178

唐若谷 . Fox公式的热力学推导 . 科技资讯 , 2018 , 16 ( 26 ), 186 - 187 .

殷开梁 , 邹定辉 , 杨波 , 张雪红 , 夏庆 , 徐端钧 . Materials Studio软件涉及力场中氢键的研究 . 计算机与应用化学 , 2006 , 23 ( 12 ), 1335 - 1340 .

Views

549

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Structure-Property Relationships of Metallocene Polyalphaolefin: From the Molecular Structure of Catalysts to the Performance of Base Oils

Molecular Design and Performance of a Low-Temperature Resistant and Waterborne Polyurethane Adhesive

Structural Design and Property of High Strength and High Transparency Bio-based Waterborne Polyurethane

Structure and Property Regulation of Polymer Semiconductors via Epitaxial Crystallization

Research Progress in Polymers for Humanoid Robots

Related Author

Yu-fei Qin

Jian Xu

Yu-lian Li

Lin Liu

Xin-yue Liu

Yu-fei Bian

Jiu-sheng Li

Pei-qian Yu

Related Institution

Laboratory of Advanced Lubricating Materials, Shanghai Advanced Research Institute, Chinese Academy of Sciences

National Institute of Clean-and-Low-Carbon Energy, CHN Energy Investment Group

Beijing Perfect-Protection Technology Incorporated

School of Materials Science and Engineering, TianGong University

State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology

AI问答

Postal code：100190
Tel：010-62588927 Email：gfzxb@iccas.ac.cn
Technical support is provided by Beijing Founder electronics co., LTD 京ICP备05002797号-8 京公网安备11010802046899号
It is recommended to read the content of this site in Chrome&IE9+. Please switch to extreme mode in browser 360.
Cookies We use cookies to help provide and enhance our service and tailor content. By continuing, you agree to the use of cookies.

⁰