ZecYu Group for
Multiscale Simulation 泽川多尺度模拟研究组

Bridging Scales, from Atoms to Applications 跨越尺度，从原子到应用

About the Group 研究组简介

Our Mission 研究使命

The ZecYu Group for Multiscale Simulation is an independent research organization dedicated to advancing the understanding of materials across length scales. We develop and apply computational methods — from first-principles and molecular dynamics to coarse-grained and mesoscale modeling — to address fundamental challenges in construction materials, composite interfaces, and functional nanomaterials. Our work bridges the gap between atomistic mechanisms and macroscopic performance, enabling the rational design of next-generation materials.

泽川多尺度模拟研究组是一个专注于跨尺度材料研究的独立学术组织。我们开发并应用从第一性原理、 分子动力学到粗粒化和介观尺度的计算方法，以解决建筑材料、复合材料界面和功能纳米材料中的 基础性挑战。我们的工作架起了原子机理与宏观性能之间的桥梁，为下一代材料的理性设计提供支撑。

What We Study 研究领域

Research Areas 研究方向

①

Multiscale Simulation of Cementitious Materials 水泥基材料多尺度模拟

From atomistic calcium-silicate-hydrate (C-S-H) to mesoscale cement matrix — developing coarse-grained models and remapping algorithms to predict transport properties, mechanical performance, and durability of cement-based composites.

从原子尺度的水化硅酸钙（C-S-H）到介观尺度的水泥基体，开发粗粒化模型和重映射算法， 预测水泥基复合材料的传输特性、力学性能和耐久性。

②

Interfacial Mechanics in Composites 复合材料界面力学

Molecular-level understanding of fiber-matrix interfaces — adhesion, creep, and environmental degradation in FRP, CFRP, and steel fiber-reinforced systems. Silane coupling and hydrophobic treatments for enhanced durability.

从分子层面理解纤维-基体界面——FRP、CFRP及钢纤维增强体系中的粘附、蠕变与 环境劣化机制。探索硅烷偶联和疏水处理对界面耐久性的增强。

③

Biomolecular & Polymer Materials 生物分子与高分子材料

Chitin/chitosan interfaces, cellulose nanocrystals, topological gels, and hydrogel mechanics — using molecular dynamics to probe structure-property relationships in biological and soft materials.

甲壳素/壳聚糖界面、纤维素纳米晶体、拓扑凝胶和水凝胶力学——利用分子动力学探索 生物与软材料中的结构-性能关系。

④

Nanoscale Functional Materials 纳米功能材料

Carbon nanotube-reinforced composites, photoacoustic behavior of CNT arrays, nanocellulose dispersibility, and photocatalysis — functional nanomaterials explored through simulation and experiment.

碳纳米管增强复合材料、CNT阵列的光声行为、纳米纤维素分散性以及光催化—— 通过模拟与实验探索功能性纳米材料。

⑤

Data-Driven & ML Methods for Materials 数据驱动与材料机器学习

High-throughput molecular dynamics combined with machine learning for accelerated materials discovery. ML-based anomaly detection for structural health monitoring and predictive modeling of material performance.

高通量分子动力学与机器学习相结合，加速材料发现。基于机器学习的结构健康监测 异常检测方法，以及材料性能预测建模。

People 团队成员

Team 团队

Zechuan Yu 余泽川

Principal Investigator 课题组负责人

Zechuan Yu has over a decade of experience in molecular dynamics and multiscale simulation of materials. His research spans cementitious composites, chitin-based biomaterials, polymer interfaces, and data-driven materials modeling. He has authored more than 50 peer-reviewed publications in leading journals including Scientific Reports, ACS Nano, Cement and Concrete Research, and Composites Part B: Engineering.

余泽川在材料分子动力学与多尺度模拟领域拥有超过十年的研究经验。其研究涵盖水泥基复合材料、 甲壳素生物材料、高分子界面以及数据驱动材料建模。在包括Scientific Reports、 ACS Nano、Cement and Concrete Research和Composites Part B: Engineering 等期刊上发表同行评审论文逾50篇。

Selected Publications ↓ 代表性论文 ↓

Research Output 研究成果

Selected Publications 代表性论文

Multiscale Simulation of Cementitious Materials 水泥基材料多尺度模拟

  1. Yu, Z., Zhou, A., & Lau, D. Mesoscopic packing of disk-like building blocks in calcium silicate hydrate. Scientific Reports, 6, 36967. (2016)
  2. Yu, Z., Zhuo, J., Qin, R., Liu, T., Zhou, A., & Tang, J. Coarse-grained molecular dynamics study on submicron structuring of calcium silicate hydrate with enhanced tensile modulus and strength. Journal of Building Engineering, 82, 108271. (2024)
  3. Zhou, A., Kang, J., Qin, R., Hao, H., Liu, T., & Yu, Z. 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. (2024)

Interfacial Mechanics in Composites 复合材料界面力学

  1. Yu, Z., Zhou, A., Ning, W., & Tam, L.-H. Molecular insights into the weakening effect of water on cement/epoxy interface. Applied Surface Science, 553, 149493. (2021)
  2. Zhou, A., Yu, Z., Wei, H., Tam, L.-H., Liu, T., & Zou, D. 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. (2020)

Biomolecular & Polymer Materials 生物分子与高分子材料

  1. Yu, Z. & Lau, D. Flexibility of backbone fibrils in α-chitin crystals with different degree of acetylation. Carbohydrate Polymers, 174, 941–947. (2017)
  2. Tang, Y., Yu, Z., Tam, L.-H., Zhou, A., & Li, D. M. Reinforcement of topological gels through physical crosslinking: A coarse-grained molecular dynamics study. Computational Materials Science, 253, 113894. (2025)

Nanoscale Functional Materials 纳米功能材料

  1. Wang, Y., Yu, Z., Dufresne, A., Ye, Z., Lin, N., & Zhou, J. Quantitative Analysis of Compatibility and Dispersibility in Nanocellulose-Reinforced Composites: Hansen Solubility and Raman Mapping. ACS Nano, 15(12), 20148–20163. (2021)

Data-Driven & ML Methods for Materials 数据驱动与材料机器学习

  1. Li, X., Xu, M., Zheng, T., Sun, C., Lan, X., Hu, J., & Yu, Z. 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. (2025)
  2. Kang, J., Wang, L., Zhang, W., Hu, J., Chen, X., Wang, D., & Yu, Z. Effective alerting for bridge monitoring via a machine learning-based anomaly detection method. Structural Health Monitoring, 24(6), 3327–3343. (2025)

More than 50 peer-reviewed publications since 2014. 自2014年以来发表同行评审论文逾50篇。

Get in Touch 联系我们

Contact 联系信息

Email: 电子邮箱： imiku@zecyu.com

This email domain matches our group website domain (zecyu.com). 邮箱域名与本课题组网站域名一致（zecyu.com）。