The 2024 International Conference on Molecular Simulation (ICMS 2024) was successfully held from 26th to 27th, August in Wuhan. The conference was hosted by the Research Development Office of Huazhong University of Science and Technology (HUST), and co-organized by the School of Energy and Power Engineering of HUST and the SCI journal Molecular Simulation. The Wuhan Supercomputing Center and the Wuhan Artificial Intelligence Computing Center also supported the event. The conference, themed "Molecular Simulation of Electrochemical Interfaces in Energy Storage and Catalysis, as well as Frontier of AI and Cross-Disciplinary Science related to them", featured presentations from over 40 renowned scholars from both domestic and international institutions. The conference attracted nearly 170 participants who engaged in discussions and exchanges.
At the opening ceremony, the Chair of the Academic Committee, Suojiang Zhang, Professor of the Institute of Process Engineering, Chinese Academy of Sciences, Member of the Chinese Academy of Sciences and President of Henan University, along with the Organizing Committee Chair of the conference, Professor Guang Feng from HUST, delivered speeches. They warmly welcomed all the participating experts and scholars and highlighted that the conference focuses on the application of molecular simulation of electrochemical interfaces in energy storage and catalysis, as well as the latest developments in related fields such as artificial intelligence and interdisciplinary sciences.
The conference then proceeded with plenary presentations. Chaired by the Editor-in-Chief of Molecular Simulation, Prof. Nick Quirke, Academician Alexei Kornyshev from Imperial College London gave a plenary talk titled "New Turns in the Double Layer Theory," shared his deep insights and research findings in the fields of electrochemistry, nanoscience, and energy storage. Prof. Kornyshev's work has significant implications for the theoretical construction of double layers. Following his presentation, Academician Fernando Bresme, also from Imperial College London, delivered an academic report titled "Thermal Transport in Heterogeneous Nanoscale Interfaces." Prof. Bresme's research focuses on the computational and theoretical study of the structure and dynamics of complex interfaces, particularly the mechanisms of lubrication and thermal transport at solid-liquid interfaces. In his presentation, Prof. Bresme introduced the thermal transport behavior at the nanoscale interfaces and demonstrated how molecular simulations are used to quantify energy transfer at these interfaces, which can be applied to the design of high-performance materials for energy management and medical applications.
Following the keynote presentations, the conference transitioned to parallel sessions, with two sessions established for this event. In the session focused on molecular simulation in energy storage, Professor Jianjun Liu from the Shanghai Institute of Ceramics, Chinese Academy of Sciences, delivered a keynote address titled "Design and Synthesis of Electrochemical Energy Storage Materials Driven by Computation and AI," where he discussed the application of computational and artificial intelligence techniques in the design, experimental synthesis, and characterization of electrochemical energy storage materials. Professor Shengli Chen from Wuhan University gave a keynote presentation on "Theoretical and Computational Studies on the Transport Behaviors of Lithium Ions in Olivine Phosphate Materials," detailing his research on the theoretical and computational exploration of lithium-ion transport properties in olivine phosphate materials. Professor Jun Cheng from Xiamen University presented a keynote talk titled "Towards AI⟡ Electrochemistry (AI⟡ = AI × ab initio)," introducing his work on accelerating ab initio electrochemical research through artificial intelligence. Professor Quan Li from Jilin University gave a keynote presentation on "Non-hydrostatic Pressure Induced Superconductivity in Diamond and Solid Molecular Hydrogen," highlighting first-principles calculations related to the superconductivity of diamond and solid hydrogen under non-hydrostatic pressure.
Additionally, several invited talks were delivered by prominent researchers, including Associate Professor Xiang Chen and Associate Professor Kuang Yu from Tsinghua University, Researcher Yanlei Wang from the Institute of Process Engineering, Chinese Academy of Sciences, Researcher Qisheng Wu from Suzhou Laboratory, Researcher Guoping Gao from Xi'an Jiaotong University, Professor Tao Cheng from Soochow University, Professor Cheng Lian from East China University of Science and Technology, Researcher Zhu Liu from Zhejiang University, and Assistant Professor Kui Xu from Nanjing Tech University. These talks covered a wide range of topics, including the application of artificial intelligence and multi-scale computation in molecular simulation force fields, lithium-ion batteries, and the structure and transport of electric double layers.
In the session focused on molecular simulation in catalysis, Professor Yan Zhao from Sichuan University delivered a keynote address titled "Development of Quantum Chemical Methods and Their Applications in Research of Energy and Environmental Materials," where he discussed the development of quantum chemical computational methods and their applications in energy and environmental materials research. Professor Zhen Zhou from Zhengzhou University presented a keynote talk titled "Understanding Electrocatalysis by Simulations in Realistic Electrochemical Environments," emphasizing the importance of computational simulations in studying electrocatalysis within more realistic electrochemical conditions. Professor Limin Liu from Beihang University gave a keynote presentation on "Origin of the Activity for Metal Oxides," highlighting his research on uncovering the activity origins of metal oxides through computational studies. Professor Jianping Xiao from the Dalian Institute of Chemical Physics, Chinese Academy of Sciences, delivered a keynote address on "Computation and Data-Driven Design of Electrochemical Ammonia Synthesis," discussing the progress made in electrochemical ammonia synthesis through computational and data-driven approaches.
Additionally, invited talks were delivered by prominent researchers, including Professor Xian Kong from South China University of Technology, Assistant Professor Shisheng Zheng from Xiamen University, Associate Professor Yun Tian and Researcher Xu Zhang from Zhengzhou University, Professor Wanjian Yin from Soochow University, Researcher Jincheng Liu from Nankai University, Assistant Professor Shenzhen Xu from Peking University, Professor Cheng Zhan from Nanjing University of Science and Technology, and Researcher Jiale Ma from Songshan Lake Materials Laboratory. These talks covered a broad spectrum of topics, including constant potential calculation methods, solar cells, electrolyte design, and the mechanisms of single-atom catalysis.
The successful hosting of this conference also got the supports from professors (Bin Shan, Liming Yang, Rongzhen Liao, et al.) in other departments of HUST, and has strengthened international collaboration and academic exchange in the field of molecular simulation, promoting the advancement of related disciplines. Participants gained a profound understanding of the critical role that molecular simulation plays in driving progress across multiple fields, including chemistry, physics, biology, materials science, and engineering.
