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 PKU news PKU news (English version) Nature Comments
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
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
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
The plastic deformation of crystalline materials can be understood by considering their structural defects such as disclinations and dislocations. Although also glasses are solids, their structure resembles closely the one of a liquid and hence the concept of structural defects becomes ill-defined... Nature Communications (2023) 14:2955 PDF Download Pkuphyers news Nat. Comm. Comments
Based on large-scale density matrix renormalization group techniques, we investigate the critical behaviors of quantum three-state Potts chains with long-range interactions. Using fidelity susceptibility as an indicator, we obtain a complete phase diagram of the system. The results show that as the long-range interaction power 𝛼 increases... Phys. Rev. E 107, 054122 PDF Download
In recent years, programmable Rydberg-atom arrays have been widely used to simulate new quantum phases and phase transitions, generating great interest among theorists and experimentalists. Based on the large-scale density matrix renormalization group method... Phys. Rev. B.106.165124. PDF Download
Relevant to broad applied fields and natural processes, interfacial ionic hydrates have been widely studied by ultrahigh-resolution atomic force microscopy (AFM). However, the complex relationship between AFM signal and the investigated system makes it difficult to determine the atomic structure of such a complex system from AFM images alone... National Science Review, nwac282. PDF Download
Hydrated protons play a critical role in numerous physical and chemical processes. However, their atomic-level characterization remains experimentally challenging, especially for interfacial systems. Using qPlus-based atomic force microscopy and path integral molecular dynamics... Science 377(6603) 315-319 (2022). PDF Download
Using the potential energy landscape (PEL) formalism and molecular dynamics simulations, we investigate a phase transformation between two amorphous solid states of gallium, namely, a low-density amorphous solid (LDA) and a high-density amorphous solid (HDA), and compare with its equilibrium counterpart, the liquid–liquid phase transition (LLPT)... J. Chem. Phys. 154, 134503 (2021). PDF Download
Water and hydrogen are examples of substances proposed to exhibit a liquid-liquid critical point (LLCP) at conditions where nuclear quantum effects are relevant. The LLCP is usually accompanied by lines of maxima in density ρ and thermodynamic response functions... Phys. Rev. Research 2, 013153. PDF Download