Zhaoru Sun

Zhaoru Sun Associate Professor, PI

Institute	School of Physical Science and Technology
Research Area	Computational Physics, Statistical Physics, Water and Amorphous System
Contact Info.	sunzhr@@shanghaitech.edu.cn

Biography

2005.9-2009.7, B.S. in Physics, Shandong University
2009.9-2014.7, Ph.D in Condensed matter physics, ICQM, Peking University
2014.11-2018.7, Postdoc, Temple University
2018.9-2026.7, Assistant Professor, ShanghaiTech University
2026.7-now, Associate Professor (tenured), ShanghaiTech University

Research Interests

Our group specialises in the theoretical and computational study of complex disordered systems, with a particular focus on aqueous solutions, amorphous materials, and antifreeze proteins. We develop machine-learning-assisted theoretical and computational methods to resolve microscopic structures and dynamical mechanisms at the atomic scale, and to explore principles of property modulation and new strategies for rational design.

We plan to recruit one or two graduate students each year. Students with backgrounds in physics, chemistry, materials science, or related fields who have a solid foundation in mathematics, good programming skills, and a strong passion for scientific research are welcome to join us in exploring frontier scientific questions in complex systems.

About the PI: https://orcid.org/0000-0002-2092-9779

Selected Publications

Weiyu Li, Yankai Ding and Zhaoru Sun*. Electronic origin of ion-specific structural responses: The role of charge density and self-interaction error. J. Chem. Phys. 165, 134311 (2026).

Hao Yang, Qiaotong Luan, Qing Zhang, Yongqing Sun, Weijie Zheng, Zhen Wang, Huan-hua Wang, Xiaohui Liu, Zheng Wen*, Zhaoru Sun*. Doping-induced polyamorphic transitions in fluorite oxides. Phys. Rev. Lett., 137, 036101 (2026).

Weiyu Li and Zhaoru Sun*. Machine learning molecular dynamics for aqueous systems: Structure, dynamics, and reactivity. Invited Review on Front. of Phys., 21, 102301 (2026).

Wentao Yang and Zhaoru Sun*. Adsorption Barrier Limits the Ice Inhibition Activity of Glycan-Rich Antifreeze Glycoproteins. Langmuir, 41, 32959 (2025).

Qiaotong Luan, Hao Yang, Qing Zhang, Weijie Zheng, Xinyu Jiang, Jiufu Li, Xiaohui Liu, Zhaoru Sun*, Zheng Wen*. Ehnanced Dielectric Energy Storage in Hf0.5Zr0.5O2-Based Oxides by Structural-Evolution Amorphization. ACS Applied Electronic Materials, 7,7594 (2025).

Wentao Yang, Yucong Liao, Zhaoru Sun*. Atomistic insights into the chain-length-dependent antifreeze activity of oligoprolines. Biomacromolecules, 26, 4886 (2025).

Yueqi Zhao, Feifei Tian, Zhaoru Sun*. 'Ab initio deep neural network simulations reveal that carbonic acid dissociation is dominated by minority cis-trans conformers' Sci. Adv. 11, eadu6525 (2025)

Weiwen Pu, Zhaoru Sun*. “Synergistic Effects of Confinement Size and Interface on the anomalous ultrafast transport in nanofluidics” Comm. Phys. 8, 167 (2025)

Weiwen Pu, Zhaoru Sun*. 'Atomic insights into the ion-conducting channels of poly(arylene piperidinium) anion exchange membranes' Phys. Chem. Chem. Phys., 27, 4634（2025）

Liaoyu Cong, Wentao Yang, Zhaoru Sun*. 'Cooperative Role of Conformation and Ice-Binding Groups in Ice Growth Inhibition of Antifreeze Glycoproteins' Langmuir, 41, 663−670（2025）

Weiyu Li; Zhaoru Sun*. 'Second Hydration Shell of Mg2+: Competition between Ion–Water Interaction and Hydrogen Bonding Interaction' J. Phys. Chem. Lett. 16, 503 (2025)

Xiaoqian Liu, Ran Peng, Zhaoru Sun*, Jianpeng Liu*. 'Moire phonons in magic-angle twisted bilayer graphene' Nano Lett. 22, 7791 (2022)

Xujie Zhu, Yanan Liu, Weiwen Pu,Fang-Zi Liu, Zhijie Xue, Zhaoru Sun*, KaKing Yan*, and Ping Yu*. 'On-Surface Synthesis of C144 Hexagonal Coronoid with Zigzag Edges' ACS Nano 16, 10600 (2022)

Shaojie Chen, Zhiwei Nie, Feifei Tian, Lu Nie, Ran Wei, Jiameng Yu, Tianyi Gao, Zhaoru Sun*, Nan Yang*,and Wei Liu*. 'The influence of surface chemistry on critical current density for garnet electrolyte' Adv.Funct. Mater. 32, 2113318 (2022)

Congcong Wu, Jun Peng, Weiwen Pu, Shengnan Lu, Chao Zhang, Nan Wu, Zhaoru Sun, Hongti Zhang, Hung-Ta Wang*. Elastic Properties of High-Symmetry Sb4O6Cage-Molecular Crystal J. Phys. Chem. Lett. 12, 9011 (2021)

Jun Peng, Weiwen Pu, Shengnan Lu, Xianzhong Yang, Congcong Wu, Nan Wu, Zhaoru Sun*, and Hung-Ta Wang*. 'Inorganic Low k Cage-molecular Crystals' Nano Lett. 21, 203 (2020)

Jianhang Xu, Zhaoru Sun, Chunyi Zhang, Mark DelloStritto, Deyu Lu, Michael L. Klein, and Xifan Wu. 'Importance of nuclear quantum effects on the hydration of chloride ion' Phys. Rev. Materials (2020).

Qingyang Du, Weiwen Pu, Zhaoru Sun*, and Ping Yu*. 'On-Surface Synthesis of All-Cis Standing Phenanthrene Polymers upon Selective C-H Bond Activation' J. Phys. Chem. Lett. 11, 5022 (2020).

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Selected Publications before joining ShanghaiTech

Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Francesco Paesani, Xifan Wu. “Electron-hole theory of the effect of quantum nuclei on the X-ray absorption spectra of liquid water” Phys. Rev. Lett. 121, 137401 (2018).

Zhaoru Sun, Mohan Chen, Lixin Zheng, Jianping Wang, Biswajit Santra, Huaze Shen, Limei Xu, Wei Kang, Michael L. Klein, Xifan Wu. “X-ray absorption of liquid water by advanced ab initio methods” Phys. Rev. B 96, 104202 (2017).

Zhaoru Sun, Gang Sun, Yixuan Chen, Limei Xu. “Liquid-liquid phase transition in water” Invited review on SCIENCE CHINA Physics, Mechanics & Astronomy. 5 (2014).

Meng Cheng, Duoming Wang, Zhaoru Sun (co-first author), Limei Xu, Enge Wang, Guangyu Zhang. “A Route towards digital Manipulation of Water Nanodroplets on Surface” ACS Nano, 8, 3955 (2014).

Zhaoru Sun, Ding Pan, Limei Xu, Enge Wang. “Role of proton ordering in adsorption preference of polar molecule on ice surface” Proc. Natl. Acad. Sci. 109, 13177 (2012).

Group Pictures