Academician Lai Yuanming’s Latest Research Published in Nature Communications

Recently, a research paper titled “Two-dimensional bilayer ice in coexistence with three-dimensional ice without confinement,” authored by Academician Lai Yuanming of Chongqing Jiaotong University as the corresponding author, has been published online in Nature Communications, a subsidiary journal of Nature, with the Institute of Future Civil Engineering Sciences and Technology of Chongqing Jiaotong University as a co-authoring institution.

Icing plays an important role in various physical-chemical process. Although the formation of two-dimensional ice requires nanoscale confinement, two-dimensional bilayer ice in coexistence with three-dimensional ice without confinement remains poorly understood.

In this paper, a critical value of a surface energy parameter is identified to characterize the liquid-solid interface interaction, above which two-dimensional and three-dimensional coexisting ice can surprisingly form on the surface. The two-dimensional ice growth mechanisms could be revealed by capturing the growth and merged of the metastable edge structures. The phase diagram about temperature and pressure vs energy parameters is predicted to distinguish liquid water, two-dimensional ice and three-dimensional ice. Furthermore, the deicing characteristics of coexisting ice demonstrate that the ice adhesion strength is linearly related to the ratio of ice-surface interaction energy to ice temperature.

In addition, for gas-solid phase transition, the phase diagram about temperature and energy parameters is predicted to distinguish gas, liquid water, two-dimensional ice and three-dimensional ice. This work gives a perspective for studying the singular structure and dynamics of ice in nanoscale and provides a guide for future experimental realization of the coexisting ice.

Dr. Fan Dong, a young teacher of the Materials Science and Engineering School, published a high-level theoretical simulation paper in Nature Communications

Recently, the Materials Science and Engineering School published a paper titled “Unconventional mechanical and thermal behaviours of MOF CALF-20” in the international journal Nature Communications (link: https://doi.org/10.1038/s41467-024-47695-6). Nature Communications is a top-tier international comprehensive academic journal under the Nature Portfolio, dedicated to publishing high-quality research in all areas.

The first author of the paper is Dr. Fan Dong, a young teacher from the Materials Science and Engineering School, while the corresponding author is Professor Guillaume Maurin from the French National Center for Scientific Research. Materials Science and Engineering School of Chongqing Jiaotong University is also a co-authoring unit for this research.

CALF-20 was recently identified as a benchmark sorbent for CO2 capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this study, we developed a general-purpose machine-learned potential (MLP) for the CALF-20 MOF framework that predicts the thermodynamic and mechanical properties of the structure at finite temperatures within first-principles accuracy. Interestingly, CALF-20 was demonstrated to exhibit both negative area compression and negative thermal expansion. Most strikingly, upon application of the tensile strain along the [001] direction, CALF-20 was shown to display a distinct two-step elastic deformation behaviour. These abnormal thermal and mechanical properties make CALF-20 as attractive material for flexible and stretchable electronics and sensors.

Dr. Fan Dong has long been dedicated to studying the structure-property relationships in condensed matter systems using multi-scale simulation methods such as first-principles calculations and molecular dynamics. His research interests primarily encompass novel two-dimensional materials, porous materials represented by Metal-Organic Frameworks (MOFs), and large-scale simulations of complex systems (>10,000 atoms). To date, he has published over 40 SCI-indexed papers with an H-index of 18, among which 12 are pure theoretical calculation papers as the first author. He collaborates closely with experimentalists, and the related achievements have been published in high-impact journals such as Science, J. Amer. Chem. Soc., Adv. Energy Mater., Adv. Fun. Mater., and others.

This research represents a significant breakthrough in the development of our university’s materials science discipline. It is of great importance in strengthening the connotation development of this discipline and continuously enhancing the university’s academic influence internationally. At the same time, it fully demonstrates the notable achievements made by the Materials Science and Engineering School in recent years in terms of “building platforms and stages” to strengthen organized scientific research, vigorously promoting talent recruitment and cultivation, and enriching the academic atmosphere.