Dr. Zechuan Yu 余泽川 博士

Email: 电子邮箱： imiku@zecyu.com  |  zecyui@whut.edu.cn  |  Group:课题组： md.zecyu.com

Research Interests 研究方向

Molecular Dynamics Multiscale Simulation Coarse-Grained Modeling Cementitious Materials Composite Interfaces Biomolecular Materials ML for Materials材料机器学习 Structural Health Monitoring结构健康监测

Education 教育背景

Ph.D. in Civil Engineering — City University of Hong Kong, 2017 土木工程博士 — 香港城市大学，2017年

B.E. in Environmental Science — University of Science and Technology of China, 2013 环境科学学士 — 中国科学技术大学，2013年

Experience 工作经历

Lecturer — Wuhan University of Technology (2017–Present) 讲师 — 武汉理工大学 (2017年至今)

School of Civil Engineering and Architecture. Multiscale molecular dynamics simulations of materials — cementitious composites (C-S-H), fiber-reinforced polymers, epoxy, cellulose, hydrogels, and chitin-based biomaterials. Machine learning applications in structural health monitoring and high-throughput materials screening.

土木工程与建筑学院。材料多尺度分子动力学模拟——水泥基复合材料（C-S-H）、纤维增强聚合物、环氧树脂、纤维素、水凝胶和甲壳素生物材料。机器学习在结构健康监测和高通量材料筛选中的应用。

Principal Investigator — ZecYu Group for Multiscale Simulation 课题组长 — 泽川多尺度模拟研究组

Independent research organization focused on bridging atomistic mechanisms with macroscopic material performance through computational methods.

独立学术研究组织，致力于通过计算方法架起原子机理与宏观材料性能之间的桥梁。

Technical Skills 技术技能

  • Simulation:模拟：LAMMPS, OVITO, VMD, GROMACS
  • Programming:编程：Python, C++, MATLAB, Bash
  • HPC:高性能计算：MPI, cluster job management, high-throughput MD workflowsMPI、集群作业管理、高通量MD工作流
  • Data & ML:数据与机器学习：ML for materials, anomaly detection, bridge monitoring analytics材料机器学习、异常检测、桥梁监测分析

Profiles 学术主页

Google Scholar ResearchGate ZecYu Group泽川研究组

Publications 发表论文 55 peer-reviewed papers (2014–2026) 55篇同行评审论文（2014–2026）

2026 1

  • Zhuo, J., Zhou, A., Yu, Z., & Liu, T. (2026). Nanoscale toughening strategy for colloidal calcium silicate hydrate/crystalline calcium hydroxide interface in cementitious composites via molecular bridging in protrusion-induced gap. Composites Part A: Applied Science and Manufacturing, 109597.

2025 10

  • Kang, J., Wang, L., Zhang, W., Hu, J., Chen, X., Wang, D., & Yu, Z. (2025). Effective alerting for bridge monitoring via a machine learning-based anomaly detection method. Structural Health Monitoring, 24(6), 3327–3343.
  • Wang, L., Kang, J., Zhang, W., Hu, J., Wang, K., Wang, D., & Yu, Z. (2025). Online diagnosis for bridge monitoring data via a machine learning-based anomaly detection method. Measurement, 245, 116587.
  • Li, K., Zhou, A., Liu, T., Zou, D., & Yu, Z. (2025). Long-term performance and deterioration mechanism of novel hydrophobic coated fiber reinforced composite in marine environment. Composites Part A: Applied Science and Manufacturing, 190, 108716.
  • Li, Y., Wong, S. Y., Teo, F. Y., Yu, Z., Sun, L., Qin, R., & Zheng, Y. (2025). Performance of surface-modified glass fiber/matrix under coupled humid environments and cyclic loading: An atomistic investigation. Journal of Materials Research and Technology, 36, 2772–2784.
  • Li, X., Xu, M., Zheng, T., Sun, C., Lan, X., Hu, J., & Yu, Z. (2025). Fast probe of hydrogen molecules binding on alpha-iron surface via a machine-learning method and high-throughput molecular dynamics simulations. Materials Today Communications, 47, 113019.
  • Tang, Y., Yu, Z., Li, D. M., Chen, J., & Liu, J. (2025). Reinforcement of topological gels through physical crosslinking: A coarse-grained molecular dynamics study. Computational Materials Science, 253, 113894.
  • Yang, Q., Zhang, Y., Yu, Z., Lv, K., Ye, Y., Zhou, J., & Lin, N. (2025). Mechanical enhancements and structural simulation of reactive poly(ethylene glycol) and cellulose nanocrystals to polyacrylamide hydrogels. International Journal of Biological Macromolecules, 321, 146494.
  • Chen, X., Kang, J., Yu, Z., Su, J., & Liu, K. (2025). Effects of glass fiber and mineral admixtures on the performance of seawater–sea sand coral concrete in various environments. Construction and Building Materials, 500, 144258.
  • Li, K., Fan, C., Ning, W., & Yu, Z. (2025). New insight into water transport in cement paste by a coupled NEMD-LBM approach. Journal of Building Engineering, 114871.
  • Zhou, A., Li, K., Yu, Z., Yang, G., & Liu, T. (2025). Atomic Insight into Durability and Interfacial Stability of Novel Hydrophobic Composite in Concrete Alkaline Environment for Marine Engineering. Engineering.

2024 12

  • Yu, Z., Zhuo, J., Qin, R., Liu, T., Zhou, A., & Tang, J. (2024). Coarse-grained molecular dynamics study on submicron structuring of calcium silicate hydrate with enhanced tensile modulus and strength. Journal of Building Engineering, 82, 108271.
  • Wang, Z., Yu, R., Yu, Z., Feng, Y., & Dong, E. (2024). Freezing of water confined between calcium-silicate-hydrate layers: a coarse-grained molecular dynamics study. Journal of Sustainable Cement-Based Materials, 13(6), 799–814.
  • Zhou, A., Kang, J., Qin, R., Hao, H., Liu, T., & Yu, Z. (2024). Weaving the next-level structure of calcium silicate hydrate at the submicron scale via a remapping algorithm from coarse-grained to all-atom model. Cement and Concrete Research, 180, 107501.
  • Kang, J., Wang, K., Cao, Y., Wang, L., Chen, X., Wu, T., & Yu, Z. (2024). Understanding nanoscale mechanism of compression casting on rubber-cement interface: A molecular dynamics study. Cement and Concrete Research, 186, 107700.
  • Zou, L., Ma, C., Hu, J., Yu, Z., & Zhuang, K. (2024). Enhanced predictive modeling of rotating machinery remaining useful life by using separable convolution backbone networks. Applied Soft Computing, 156, 111493.
  • Kang, J., Chen, X., Yu, Z., & Wang, L. (2024). Study on the fatigue life and toughness of recycled aggregate concrete based on basalt fiber. Materials Today Communications, 40, 109397.
  • Tam, L., Moundi, A., Jing, G., Ma, J., Fu, B., Ke, L., Hao, H., Yu, Z., & Wu, C. (2024). Molecular investigation on interfacial toughening between silane coupling agent treated glass fiber and cement. Journal of Building Engineering, 95, 110218.
  • Wang, Z., Zhou, Y., Feng, Y., Zhang, J., Yu, R., & Yu, Z. (2024). Mechanisms of ice crystal growth in nanoconfined spaces of cementitious composites at low temperatures: Insights from molecular dynamics simulations. Journal of the American Ceramic Society, 107(12), 8396–8414.
  • Qin, R., Li, Y., Wong, S. Y., Teo, F. Y., Yu, Z., Sun, L., & Zheng, Y. (2024). Understanding on the creep behavior of fiber reinforced polymer via fiber/matrix interaction. Construction and Building Materials, 451, 138875.
  • Zhang, Y., Lan, P., Yu, Z., Xia, T., & Lin, N. (2024). Grafting kinetics and compatibility simulation in surface modification of cellulose nanocrystals with poly(lactic acid) for composites. Macromolecules, 57(16), 7689–7700.
  • Chen, Y., Yu, Z., Zhu, G., Xu, H., & Lin, N. (2024). High-Throughput Molecular Dynamics Study and Turbidity Analysis on Clustering and Agglomeration of Cellulose Nanocrystals in Suspensions. Langmuir, 41(1), 1013–1023.
  • Liu, J. H., Yu, Z., & Li, D. M. (2024). Role of terminal beads in fracture of topological gels: A coarse-grained molecular dynamics study. Materials Today Communications, 41, 110341.

2023 7

  • Tam, L., Wu, R., Minkeng, M. A. N., Jiang, J., Zhou, A., Hao, H., Yu, Z., & Wu, C. (2023). Understanding creep behavior of carbon fiber/epoxy interface via molecular dynamics simulation. Mechanics of Advanced Materials and Structures, 30(19), 4052–4064.
  • Liu, T., Li, K., Zhou, A., Yu, Z., Qin, R., & Zou, D. (2023). Atomic insight into the functionalization of cellulose nanofiber on durability of epoxy nanocomposites. Nano Research, 16(2), 3256–3266.
  • Wang, N., Li, Z., Zhu, G., Yu, Z., Qin, R., Zhou, J., & Lin, N. (2023). Chemical modifications on cellulose nanocrystals for composites: surface chemistry to tailored compatibility and mechanical enhancement. Macromolecules, 56(18), 7505–7519.
  • Yu, R., Wang, Z., Sun, M., Yu, Z., Dong, E., & Fan, D. (2023). Effect of natural zeolite on water distribution and migration in low water/binder cement-based composites (LW/B-CC) mixed with seawater: An experimental and computational investigation. Construction and Building Materials, 379, 131242.
  • Nie, F., Jian, W., Yu, Z., Chow, C. L., & Lau, D. (2023). Mesoscale modeling to study isolated asphaltene agglomerates. Construction and Building Materials, 379, 131249.
  • Kang, J., Chen, X., & Yu, Z. (2023). Effect of polypropylene fiber on frost resistance and carbonation resistance of manufactured sand concrete. In Structures, 56, 104896.
  • Tam, L., Zhou, A., Yu, Z., & Wu, C. (2023). Microstructures and mechanical properties of cement-based composites. Materials, 16(20), 6636. (Editorial)

2022 3

  • Kang, J., Liu, Y., Yuan, J., Chen, C., Wang, L., & Yu, Z. (2022). Effectiveness of surface treatment on rubber particles towards compressive strength of rubber concrete: A numerical study on rubber-cement interface. Construction and Building Materials, 350, 128820.
  • Liu, J., Guo, Y., Hu, Z., Zhao, H., Yu, Z., Chen, L., Li, Y., Van Tendeloo, G., & Su, B. (2022). Slow Photon-Enhanced Heterojunction Accelerates Photocatalytic Hydrogen Evolution Reaction to Unprecedented Rates. CCS Chemistry.
  • Tang, Y., Yu, Z., Tam, L., Zhou, A., & Li, D. M. (2022). Behaviors of water molecules in polyvinyl alcohol gel amid stretch and temperature changes: A molecular dynamics study. Materials Today Communications, 33, 104834.

2021 7

  • Li, J., Wang, Z., Jiang, L., Yu, Z., Ge, X., Ou-Yang, J., Yang, X., Tian, X., Tian, H., & Zhu, B. (2021). High Efficiency and Anomalous Photoacoustic Behavior in Vertical CNTs Array. Energy & Environmental Materials.
  • Wang, Y., Yu, Z., Dufresne, A., Ye, Z., Lin, N., & Zhou, J. (2021). Quantitative Analysis of Compatibility and Dispersibility in Nanocellulose-Reinforced Composites: Hansen Solubility and Raman Mapping. ACS Nano, 15(12), 20148–20163.
  • Qin, R., Zhou, A., Yu, Z., Wang, Q., & Lau, D. (2021). Role of carbon nanotube in reinforcing cementitious materials: An experimental and coarse-grained molecular dynamics study. Cement and Concrete Research, 147, 106517.
  • Ma, L., He, J., Gu, Y., Zhang, Z., Yu, Z., Zhou, A., Tam, L., & Wu, C. (2021). Structure design of GFRP composite leaf spring: An experimental and finite element analysis. Polymers, 13(8), 1193.
  • Yu, Z., Zhou, A., Ning, W., & Tam, L. (2021). Molecular insights into the weakening effect of water on cement/epoxy interface. Applied Surface Science, 553, 149493.
  • Zhang, Z., Wang, D., Wang, T., Yu, Z., Huang, Z., & Zhang, D. (2021). Aeroelastic wind tunnel testing on the wind-induced dynamic reaction response of transmission line. Journal of Aerospace Engineering, 34(1), 04020105.
  • Tam, L., Jiang, J., Yu, Z., Orr, J., & Wu, C. (2021). Molecular dynamics investigation on the interfacial shear creep between carbon fiber and epoxy matrix. Applied Surface Science, 537, 148013.

2020 2

  • Liu, C., Ning, W., Tam, L., & Yu, Z. (2020). Understanding fracture behavior of epoxy-based polymer using molecular dynamics simulation. Journal of Molecular Graphics and Modelling, 101, 107757.
  • Zhou, A., Yu, Z., Wei, H., Tam, L., Liu, T., & Zou, D. (2020). Understanding the toughening mechanism of silane coupling agents in the interfacial bonding in steel fiber-reinforced cementitious composites. ACS Applied Materials & Interfaces, 12(39), 44163–44171.

2018 1

  • Lau, D., Jian, W., Yu, Z., & Hui, D. (2018). Nano-engineering of construction materials using molecular dynamics simulations: Prospects and challenges. Composites Part B: Engineering, 143, 282–291.

2017 6

  • Yu, Z. & Lau, D. (2017). Flexibility of backbone fibrils in α-chitin crystals with different degree of acetylation. Carbohydrate Polymers, 174, 941–947.
  • Yaphary, Y., Yu, Z., Lam, R., & Lau, D. (2017). Molecular dynamics simulations on adhesion of epoxy-silica interface in salt environment. Composites Part B: Engineering, 131, 165–172.
  • Yaphary, Y., Yu, Z., Lam, R., & Lau, D. (2017). Effect of triethanolamine on cement hydration toward initial setting time. Construction and Building Materials, 141, 94–103.
  • Zhou, A., Yu, Z., Chow, C. L., & Lau, D. (2017). Enhanced solar spectral reflectance of thermal coatings through inorganic additives. Energy and Buildings, 138, 641–647.
  • Tam, L., Zhou, A., Yu, Z., Qiu, Q., & Lau, D. (2017). Understanding the effect of temperature on the interfacial behavior of CFRP-wood composite via molecular dynamics simulations. Composites Part B: Engineering, 109, 227–237.
  • Yu, Z. & Lau, D. (2017). Evaluation on mechanical enhancement and fire resistance of carbon nanotube (CNT) reinforced concrete. Coupled Systems Mechanics, 6(3), 335–349.

2016 2

  • Yu, Z., Zhou, A., & Lau, D. (2016). Mesoscopic packing of disk-like building blocks in calcium silicate hydrate. Scientific Reports, 6(1), 36967.
  • Cui, J., Yu, Z., & Lau, D. (2016). Effect of acetyl group on mechanical properties of chitin/chitosan nanocrystal: a molecular dynamics study. International Journal of Molecular Sciences, 17(1), 61.

2015 6

  • Lau, D., Yu, Z., & Buyukozturk, O. (2015). Mesoscale modeling of cement matrix using the concept of building block. MRS Online Proceedings Library (OPL), 1759, mrsf14-1759.
  • Zhou, A., Tam, L., Yu, Z., & Lau, D. (2015). Effect of moisture on the mechanical properties of CFRP–wood composite: an experimental and atomistic investigation. Composites Part B: Engineering, 71, 63–73.
  • Yu, Z. & Lau, D. (2015). Molecular dynamics study on stiffness and ductility in chitin–protein composite. Journal of Materials Science, 50, 7149–7157.
  • Yu, Z. & Lau, D. (2015). Nano- and mesoscale modeling of cement matrix. Nanoscale Research Letters, 10, 173.
  • Yu, Z. & Lau, D. (2015). Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield. Journal of Molecular Modeling, 21, 128.
  • Lau, D., & Yu, Z. (2015). Cement modeled as poly-dispersed assemblage of disk-like building blocks. In The 2015 World Congress on Advances in Civil, Environmental and Materials Research (ACEM15), 25–29.

2014 1

  • Yu, Z., Xu, Z., & Lau, D. (2014). Effect of acidity on chitin–protein interface: a molecular dynamics study. BioNanoScience, 4(3), 207–215.

ZecYu Group for Multiscale Simulation泽川多尺度模拟研究组  |  md.zecyu.com