Jinyuan Mao | Molecular Dynamics Simulations | Research Excellence Award

Dr. Jinyuan Mao | Molecular Dynamics Simulations | Research Excellence Award

BYD Auto Industry Company Ltd | China

Dr. Jinyuan Mao is a Senior Simulation Engineer whose work bridges computational materials science and advanced machine-learning methodologies to accelerate innovation in modern engineering materials. He earned his PhD in Soft Matter Science in 2024 from the South China University of Technology, where he received rigorous training in molecular modeling and multiscale simulation under expert mentorship. After completing his doctoral studies, he joined BYD Auto Industry Company Ltd. in collaboration with Fudan University, contributing to cutting-edge research that integrates atomic-scale simulations with data-driven modeling strategies. His professional experience spans the study of mechanical behavior in metals, composites, and soft matter, with an emphasis on understanding deformation mechanisms, reliability, and performance enhancement. Dr. Mao’s research interests include machine-learning-accelerated materials discovery, molecular dynamics simulations, mesoscale modeling, and the development of predictive frameworks for complex material systems. He has contributed to high-impact publications in computational materials science and has been recognized for scientific excellence through academic awards and research achievements during his doctoral years. Committed to advancing simulation-driven design, he continues to explore innovative computational approaches that bridge theory and application, supporting the development of next-generation materials for industrial and technological advancement.

Profiles: Orcid | Google Scholar

Featured Publications

Liu, J., Mao, J., Wang, B., Wang, Q., Zhang, N., & Pan, S. (2025). Study on the mechanical properties and critical temperature of FeNiCrMn alloy using MD-ML-MA framework. Journal of Molecular Modeling.

Mao, J., Zhou, J., & Liu, H. (2024). One-pot strategy for the preparation of nanoparticles grafted with bimodal polymers: An in-silico insight. Composites Science and Technology.

Mao, J., Jia, X.-M., Zhang, G., & Zhou, J. (2024). Excluded volume of slide rings in single-chain polyrotaxane. Macromolecules.

Li, C.-X., Mao, J.-Y., Li, S.-J., Wang, Y., & Liu, H. (2023). A long chain-induced depletion effect for abnormal grafting in the preparation of bimodal bidisperse polymer-grafted nanoparticles. Physical Chemistry Chemical Physics.

Mao, J., Hu, Z., Hu, J., Zhu, X., & Xiong, H. (2019). A Density Functional Theory (DFT) study of the acyl migration occurring during lipase-catalyzed transesterifications. International Journal of Molecular Sciences.