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 canonical(GC) constant potential condition is a great challenge for theoreticalelectrocatalysis. Here, we d…
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 reactions, driven by solar/wind electricity, allow the conversion of CO2,N2,and nitrate, into chemicals an…
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 application side, we will discuss the acceleration of combustion simulations using neural network algorithms.
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 process and involves multiple fuels, different from conventional ignition processes. Microgravity e…
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了Uni-Mol作为材料性质预测模型的高度可行性。第一个场景为有机发光二极管（organic light-emitting diode…
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. In this presentation, direct numerical simulations will be presented of an idealised splashing pro…
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 investigated for all hydrogen compositions at three different blockage ratios 0, 30% and 60% as a function of…
Title：Combustion Kinetics: From Solid Propellant to Liquid FuelSpeaker:Prof. Dongping ChenBeijing Institute of TechnologyTime: Dec.1st (Friday) 3pmLocation:A-559，Lee Shau Kee Building of Science and TechnologyAbstract: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 combustio.…
