新型炭材料（中英文）2026，Vol.41Issue(4)：1069-1077,9.DOI:10.1016/S1872-5805(26)61099-2
基于热塑性结构材料剪切的分子数据集
A molecular dataset for the shear deformation of thermoplastic structural materials
摘要
Abstract
The first molecular dynamics(MD)simulation dataset is reported for the interfacial shear behavior of car-bon fiber/thermoplastic composites(CFRTPs),aimed at over-coming the critical interfacial problem that limits their high-end applications such as aerospace and new energy vehicles.The study features 2 key advances.First,we use the newly developed CHONSi-2024 reactive force field(ReaxFF),which provides high-precision parameters specifically for CFRTP interfacial systems;Second,the atomic models are constructed based on experimental characterization data and rigorously validated across multiple parameters,including shear modulus,yield behavior,stress-strain curves,and frac-ture morphology,ensuring quantitative agreement with ex-perimental results.This dataset provides a complete record of the simulations,encompassing atomic trajectories,local structur-al changes,interfacial stress-strain responses,and system thermodynamic behaviors.These data offer direct atomic-scale in-sights into the interfacial strengthening mechanisms.The generated trajectories are compatible with mainstream software for visualization and analysis.Moreover,the dataset constitutes a high-quality resource for developing machine learning force fields,building structure-property relationships,and enabling the predictive modeling and high-throughput screening of com-posite interfaces.This dataset is anticipated to advance the fundamental understanding of composite interfaces and facilitate the rational design of high-performance CFRTPs.关键词
碳纤维/聚酰胺/复合材料/反应力场/界面Key words
Carbon Fiber/Polyamide/Composites/ReaxFF/Interface分类
通用工业技术引用本文复制引用
高宇钊,李超超,张瑞,马媛媛,路宽..基于热塑性结构材料剪切的分子数据集[J].新型炭材料（中英文）,2026,41(4):1069-1077,9.基金项目
This work was supported by the Youth Talent Development Program of SKLCC(2025BWZ010),the National Natural Science Foundation of China(52503414)and the Natural Science Foundation of Shanxi Province(202203021221219).The authors are grateful for the financial support provided by these funding programs. 煤炭高效低碳利用全国重点实验室青年人才培养计划(2025BWZ010) （2025BWZ010）
国家自然科学基金(52503414) （52503414）
山西省自然科学基金面上项目(202203021221219). （202203021221219）
