Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation performs as an indispensable tool to provide microscopic understanding of PCET. However, consideration of the quantum nature of transferring protons under an exact grand canon…

At the core of the pursuit of energy and environmental sustainability is the management of carbon and nitrogen cycles to produce high-value carbon-based fuels and nitrogen-based chemicals through new catalytic processes with high efficiency and minimal environmental impact. Electrocatalytic reacti…

This report focuses on the fundamental research of phenomenon-driven deep learning. It will cover common phenomena such as the frequency principle and condensation phenomena, and aim to understand why neural networks exhibit good generalization ability under over-parameterization. On the applicati…

Dripping of molten thermoplastics is a widely observed building fire phenomenon, especially in cable fires and facade fires. These hot molten droplets often carry a flame, fall on other flammable materials, and ignite a new fire, posing a significant fire hazard. The dripping ignition is a dynamic…

基于transformer架构 的分子表示学习（molecular representation learning，MRL）已被广泛应用于新材料的研发中。作为分子表示学习模型的代表，Uni-Mol通过三维空间位置编码和原子对表征学习分子三维空间结构，相较于以分子一维序列或二维拓扑图为输入的MRL模型有更大的表示能力和应用范围。我们通过两个实际应用场景验证…

Many interesting dynamics arise from the collision of two liquid bodies, and their resulting fragmentation into droplets. While worthy of study in themselves, these dynamics also have relevance to processes of interest to science and engineering ranging from inkjet printing to breaking ocean waves…

A series of more than 100 experiments with hydrogen-air mixtures have been performed at cryogenic temperatures from 90 to 130K and ambient pressure. A wide range of hydrogen concentrations from 8 to 60%H2 in a shock tube of 5-m long and 54 mm id was tested. Flame propagation regimes were investiga…

The study of combustion reaction kinetics is crucial in aerospace propulsion systems. However, the complexity of solid propellants and liquid fuels limits the study of combustion kinetics, hindering the resolution of key issues in practical systems. This talk will focus on recent work undertaken b…