Our Research GroupMore >>

We are a computational research group in soft condensed matter physics and computational physics. Our group focuses on investigating the behavior of matter at the nanoscale, utilizing state-of-the-art computational tools and techniques.

Research Interests

(a) Water science: Structure and phase transition of water, water under nano confinement, water at two-dimensional interfaces, etc.

(b) Theoretical and computational physics: Phase transitions and supercritical phenomena.

(c) Non-equilibrium statistical physics: dynamic and thermodynamic processes of glass transition and crystallization.

HighlightsMore >>
Unveiling the Amorphous Ice Layer during Premelting Using AFM Integrating Machine Learning

Ice begins to change well before it melts. Even far below freezing, its surface forms a thin, liquidlike layer through premelting—a process relevant in cloud formation, cryopreservation, and planetary science. We provide a machine learning framework that combines high-resolution atomic force microscopy and computer simulations to map the ice surface at the atomic level, identifying an amorphous ice layer. This layer is a disordered, solidlike state that appears between 121 and 180 K prior to the liquidlike layer. Recognizing this previously overlooked phase informs our understanding of ice me...

Atomic-resolution imaging reveals nucleus-free crystallization in two-dimensional amorphous ice on graphite

Crystallization is a fundamental process in materials science and natural systems, underpinning phenomena ranging from mineral formation to the fabrication of functional materials. In three dimensional bulk systems, crystallization is commonly described by classical nucleation theory, which involves the formation and growth of a critical nucleus. However, when crystallization occurs in two-dimensional or interfacial environments, the process becomes more complex and may deviate from this classical picture. …  Nature Communications 16, 8628 (2025).  PKU news  Guangming Daily news  PDF Download

Molecularly resolved mapping of heterogeneous ice nucleation and crystallization pathways using in-situ cryo-TEM

The assembly of water molecules on foreign substrates, forming precipitation such as rain and snow, is a ubiquitous phenomenon that influences Earth’s ecosystems and environments. Despite broad and intense research interests, the scenario of these heterogeneous nucleation and growth process remains far from well-understood. In the well-established ice phase diagram … Nature Communications 16, 7349 (2025).  PDF Download

Probing structural superlubricity of two-dimensional water transport with atomic resolution

Low-dimensional water transport can be drastically enhanced under atomic-scale confinement. However, its microscopic origin is still under debate. In this work, we revealed the atomic structure and transport of two-dimensional water islands on graphene and hexagonal boron nitride surfaces combining experiment and simulation. The lattice of the water island was incommensurate with the graphene surface but commensurate with the boron nitride surface owing to different surface electrostatics. These results provided the microscopic origin of the frictionless water transport at low dimensions and h...

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Xu   Group
Address: W537, Physics Building of Peking University, No.209 Chengfu Road, Haidian District, Beijing, China
Postcode: 100871  |   Office Phone: 010-62755043  |  Email: limei.xu@pku.edu.cn
©Limei Xu's Research Group