The 2024 International Conference on Molecular Simulation
Molecular simulation, as a powerful tool for investigating the science of matter at a molecular level, is widely applied in interdisciplinary fields of chemistry, physics, biology, engineering, and materials science. With the explosive growth of computing capability, molecular simulation provides a platform from which scientists and engineers can analyze, describe, and model complex molecular systems and fascinate molecular behaviors and reactions from microscopic scale to macroscopic properties. Recent years witnessed a rapid rise of interest in molecular simulations from worldwide universities, institutes, and enterprises, driving scientific innovations and technological advances.
The theme of ICMS 2024 would be Molecular Simulation of Electrochemical Interfaces in Energy Storage and Catalysis as well as Frontier of AI and Cross-Disciplinary Science related to them.

Plenary Speakers

Prof. Suojiang Zhang
President of Henan University, China
Vice chairman of the Chinese Chemical Society, China
Academician of Chinese Academy of Sciences (CAS)
Suojiang Zhang, an academician of the CAS Member, president of Henan University, and vice chairman of the Chinese Chemical Society, is the chief editor of Journal of Process Engineering and Green Energy&Environment. He has been engaged in green chemical process and engineering research for many years, revealed the structure-activity relationship of green medium ionic liquids and the special structure of nano micro interfaces, and formed a new molecular design method of ionic liquids; The new reaction transfer coupling mechanism and engineering amplification law of ionic liquid system have been obtained, and the new technology of ionic liquid enhanced reaction/separation has been developed; It has broken through the major technical and engineering problems of large-scale preparation, process innovation and system integration of ionic liquids, and achieved the demonstration and industrial application of a number of green technologies.
Prof. Alexei Kornyshev
Imperial College, UK
Foreign Member of Royal Danish Academy of Sciences and Letters
Fellow of the Institute of Physics (UK)
Fellow of the International Society of Electrochemistry 
Fellow of the Royal Society of Chemistry
Fellow of the Royal Society of Biology 

Professor Alexei Kornyshev is an expert in condensed matter theoretical chemical physics and its applications to biophysics, electrochemistry, nanoscience, and energy generation and storage. Through the years his particular areas of research were electron and proton transfer reactions and processes, hydration, metal/electrolyte and liquid-liquid interfaces, transport phenomena in solid electrolytes and polymer electrolyte membranes, aggregation and recognition of helical biopolymers and the structure of chiral liquid crystals, theory of modern fuel cells (PEFC/DMFC, SOFC) and super-capacitors.

His current research interests focus on:
· DNA biophysics
· Optofluidics and nanophotonics
· Molecular electronics and machines
· Ionic liquids and their applications
. Electrochemical metamaterials

He has over 300 original publications and more than 30 review articles in leading journals, filed several patents, edited 5 multi-author books and a number of special issues. He is an author of a two volume textbook "How to derive a formula", World Scientific, Vol.1 (2020), Vol.2 (2023). Alexei Kornyshev received his Master’s degree from Moscow Physical Engineering Institute (‘MIFI’) in theoretical nuclear physics. After defending his PhD in Physical and Mathematical Sciences (under the guidance of Prof. R.R. Dogonadze), he worked as Research Scientist at the Frumkin Institute of Electrochemistry (Acad.Sci.), Moscow (1973 - 1991), where in 1986 he defended his D.Sci dissertation and became Leading Scientist. In 1991 he received Humboldt Prize in Electrochemistry and Physical Chemistry, and spent consequently a year at TU Munich, as Humboldt Guest Professor. He was then invited to the Research Centre Juelich, Germany, to lead a Theory Group in a new Institute for Energy Processing with a focus on fundamentals of fuel cells. In 1997 he was promoted there to Head of Division of Theoretical Physical Chemistry, and later got a joint appointment between the Research Centre Juelich and the Heinrich-Heine University of Dusseldorf as Professor of Theoretical Physics. In August 2002 he moved from Juelich-Duesseldorf to Imperial College, appointed to the Chair of Chemical Physics at the Chemistry Department, which for 5 years was supported by Royal Society Wolfson Research Merit Award of June 2001. Through his career he had many short term visiting appointments worldwide, Honours and Awards (see the corresponding section).

Prof. Peter T. Cummings
Bicentennial Professor at Edinburgh campus of Heriot-Watt, UK
Member of the US National Academy of Engineers
Fellow of the Royal Society of Chemistry, UK
Fellow of the American Physical Society
Fellow of the American Association for the Advancement of Science
Fellow of the American Institute of Chemical Engineers
Fellow of the American Society of Mechanical Engineers
Peter T. Cummings holds the position of Bicentennial Professor at Edinburgh campus of Heriot-Watt.  Prior to this, he was the John R. Hall Professor of Chemical Engineering at Vanderbilt University for just over 20 years, from 2002 to 2022. For the last 9 years(2013-2022), he held the position of Associate Dean for Research in the Vanderbilt University School of Engineering. For 20 years (1994-2013), he was associated with Oak Ridge National Laboratory (ORNL) at levels of effort ranging from 40 to 50%. Most recently (2007-2013), he served as the chief scientist (with title Principal Scientist) of the ORNL’s Center for Nanophase Materials Sciences (CNMS); previous to this, he was the founding director of the Nanomaterials Theory Institute, the theory program within the CNMS. His research interests include statistical mechanics, molecular simulation, computational materials science, computational and theoretical nanoscience, and computational biology. He is the author of over 460 refereed journal publications. He was elected to the US National Academy of Engineers in 2023.  He is the recipient of many awards, including the 1998 Alpha Chi Sigma award given annually to the member of the American Institute of Chemical Engineers (AIChE) with the most outstanding research contributions over the previous decade, the 2007 AIChE Nanoscale Science and Engineering Forum Award, the 2010 AIChE Founders Award for Outstanding Contributions to the Field of Chemical Engineering in recognition of his “outstanding contributions through research, service to the Institute, and national leadership on behalf of the profession,” the 2012 Yeram S. Touloukian Award from the American Society of Mechanical Engineers, the 2013 John Prausnitz award, the most prestigious research award – presented every three years – in chemical engineering thermodynamics, and the 2018 Foundations of Molecular Modeling and Simulation Founder’s Medal. He has been elected fellow of the American Physical Society, of the American Association for the Advancement of Science (AAAS), of the American Institute of Chemical Engineers, of the American Society of Mechanical Engineers (ASME), and of the Royal Society of Chemistry. His reputation within his field is evident from title of a profile published in a special issue of the journal Molecular Physics celebrating Peter’s 60th birthday: “Peter Cummings – a pillar in the field of statistical mechanics and molecular simulation,” Molecular Physics, 117 (2019) 3479-3483. 
Prof. Fernando Bresme
Imperial College, UK
Member of the Royal Norwegian Academy of Sciences and Letters
Fellow of the Royal Society of Chemistry
Prof. Fernando Bresme,Our research is concerned with the computational and theoretical investigation of the structure and dynamics of complex interfaces of chemical relevance; colloids, biopolymers, membranes and nanomaterials, which form the buiding blocks of soft materials. The interfacial physico-chemical behaviour often confers striking properties to these materials, by mediating and promoting a whole range of chemical processes. One of our main areas of interest is the investigation of transport phenomena at nanoscale interfaces. Current efforts are directed towards the development of computational tools to quantify energy transport across these interfaces, and the application of these tools to design high performance materials for energy management problems (e.g., super-insulating and highly conductive media) and nanomaterials with chemical and medical applications (e.g. catalysis, medical therapies). We are particularly interested in the investigation of novel physical concepts for energy conversion and energy recovery applications (e.g., recovery of waste heat). In our group we combine non-equilibrium and equilibrium computer simulations, non-equilibrium thermodynamics theory and experiments to investigate the equilibrium and non-equilibrium response of soft matterials.










Opening Ceremony


Invited Talks




Invited Talks


Closing Ceremony