基于PTFE-PAI聚合物涂层与Si3N4的分子动力学模拟与实验之间对应关系的探究
The investigation of correspondence between molecular dynamics simulations and experiments of PTFE-PAI polymer coating with Si3N4
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| DOI |
https://doi.org/10.1016/j.porgcoat.2025.109867 |
| 刊名 |
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| 年，卷(期) |
2025, 212(0) |
| 作者 |
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| 作者单位 |
温州大学
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| 摘要 |
传统涂层设计受制于耗时的实验过程。本研究采用分子动力学（MD）模拟作为高效替代方案。在实验数据和MD数据之间建立了经验数学关系，以提高预测的准确性和可靠性。以氮化硅（Si3N4）增强PTFE/聚酰胺酰亚胺涂层为模型系统，设计了四种成分：0 wt%、0.3 wt%、0.9 wt%和1.2 wt%的Si3N4。MD模拟预测了它们的摩擦系数和磨损体积。球盘试验对这些预测进行了实验验证。通过硬度测量、表面形态分析和能量色散谱（EDS）映射研究了差异机制。对独立设计的0.5 wt% Si3N4涂层的验证证实，预测误差低于10%。
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| Abstract |
Traditional coating design suffers from time-consuming experimental processes. This study employs molecular dynamics (MD) simulations as an efficient alternative. Established an empirical mathematical relationship between experimental and MD data to enhance prediction accuracy and reliability. Using silicon nitride (Si3N4)- reinforced PTFE/polyamide-imide coatings as a model system, four compositions were designed: 0 wt%, 0.3 wt %, 0.9 wt%, and 1.2 wt% Si3N4. MD simulations predicted their friction coefficients and wear volumes. Ball-ondisc tests experimentally validated these predictions. Discrepancy mechanisms were investigated through hardness measurements, surface morphology analysis, and EDS mapping. A validation with an independently designed 0.5 wt% Si3N4 coating confirmed prediction errors below 10 %.
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| 关键词 |
摩擦；聚合物涂层；分子动力学；数学模型
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| KeyWord |
Friction； Polymer coating； Molecular dynamics simulation ；Mathematical formula
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| 基金项目 |
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| 页码 |
1-13 |
Chensheng Wang, Tao Dang, Michel Fillon, Xiaoqiang Fan, Zhongliang Xie, Jun Cao*.
基于PTFE-PAI聚合物涂层与Si3N4的分子动力学模拟与实验之间对应关系的探究 [J].
Progress in Organic Coatings.
2025; 212; (0).
1 - 13.