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 >>
Imaging surface structure and premelting of ice Ih with atomic resolution

In the conventional view, the crystalline ice surface is simply considered as a truncated plane from the bulk without any reconstruction. However, it is commonly known that the atoms on solid surfaces tend to rearrange to minimize the surface energy. Whether a similar reconstruction is present on the ice surface and what the proton order is still remain elusive. In addition, ... Nature. (2024)  PDF Download

Nanoscale one-dimensional close packing of interfacial alkali ions driven by water-mediated attraction

The atomic-scale arrangement and transport of hydrated ions under confined geometry play crucial roles in water desalination, aqueous and non-aqueous secondary batteries, biological ion channels and other applied fields or natural phenomena. Ion hydration and dehydration processes are critical for the permeability and selectivity of both biological and artificial ion channels ... Nat. Nanotechnol. 19, 479–484 (2024)  PDF Download

Spin Nernst effect and spatiotemporal dynamic simulation of topological magnons in the antiferromagnet Cu3TeO6

The topological surface state arising from the nontrivial topology of the bulk band structure has attracted a wide range of interest. Compared with electrons, the magnon propagation in magnetic materials can be more intuitively reflected in the spin precession and generate different effects. Using molecular dynamics simulations, we ... Phys. Rev. B 108, 094427  PDF Download 

Harvesting Energy from Changes in Relative Humidity Using Nanoscale Water Capillary Bridges

We show that nanoscale water capillary bridges (WCB) formed between patchy surfaces can extract energy from the environment when subjected to changes in relative humidity (RH). Our results are based on molecular dynamics simulations combined with a modified version of the Laplace-Kelvin equation, which is validated using the nanoscale WCB... Langmuir 2023, 39, 38, 13449-13458  PDF Download 

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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
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