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Plenary Session (Venue: West Lake Hall, The Ramada Plaza Optics Valley Hotel) Chair: Nick Quirke |
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8:20-8:30 |
Opening Ceremony |
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8:30-9:15 |
Old and new puzzles of the electrical double layer in concentrated and diluted ionic systems |
Alexei A. Kornyshev Imperial College London
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9:15-10:00 |
Thermal transport in heterogeneous nanoscale interfaces |
Fernando Bresme Imperial College London |
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10:00-10:15 |
Editorial introduction of molecular simulation |
Hiromi Uchida Publisher of Taylor and Francis |
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10:15-10:35 |
Break |
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Sub-Session 1: Energy Storage (Venue: The No.1 South Lake Hall) Chair: Shengli Chen（陈胜利） |
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10:35-11:10 |
Design and fabrication of electrochemical energy storage materials driven by computation and AI |
Jianjun Liu（刘建军） Shanghai Institute of Ceramics, Chinese Academy of Sciences （中国科学院上海硅酸盐研究所） |
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11:10-11:35 |
Molecular simulations of localized high-concentration electrolytes for lithium batteries |
Qisheng Wu（吴其胜） Suzhou Laboratory （苏州实验室）
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11:35-11:55 |
Molecular force fields enhanced by artificial intelligence techniques |
Kuang Yu（余旷） Tsinghua Shenzhen International Graduate School （深圳大学） |
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11:55-12:15 |
Molecular structure and diffusion transfer mechanism of ionic liquid-based electrical double layer |
Yanlei Wang（王艳磊） Institute of Process Engineering, Chinese Academy of Sciences （中国科学院过程工程研究所） |
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12:15-13:50 |
Lunch |
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Sub-Session 1: Energy Storage (Venue: The No.1 South Lake Hall) Chair: Guang Feng（冯光） |
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14:00-14:35 |
Theoretical and computational studies on the transport behaviors of lithium ions in olivine phosphate materials |
Shengli Chen（陈胜利） Wuhan University （武汉大学） |
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14:35-15:10 |
Towards AI2 electrochemistry (AI2 = AI × ab initio) |
Jun Cheng（程俊） Xiamen University （厦门大学） |
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15:10-15:35 |
Artificial intelligence design of lithium battery electrolytes |
Xiang Chen（陈翔） Tsinghua University （清华大学） |
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15:35-15:55 |
The HER volcano based on the potential of zero charge and hydrogen adsorption energy |
Guoping Gao（高国平） Xi'an Jiaotong University （西安交通大学） |
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15:55-16:10 |
Break |
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Sub-Session 1: Energy Storage (Venue: The No.1 South Lake Hall) Chair: Rongzhen Liao（廖荣臻） |
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16:10-16:45 |
Non-hydrostatic pressure induced superconductivity in diamond and solid molecular hydrogen |
Quan Li（李全） Jilin University （吉林大学） |
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16:45-17:10 |
Modeling of electrochemical interface and interphase: Multiscale simulation and machine learning |
Tao Cheng（程涛） Soochow University （苏州大学） |
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17:10-17:35 |
A mesoscale themodynamics model for electrochemical process |
Cheng Lian（练成） East China University of Science and Technology （华东理工大学） |
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17:35-17:55 |
Impact of potential on the energy storage mechanism of MXenes |
Zhu Liu（刘柱） Zhejiang University （浙江大学） |
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17:55-18:15 |
Topological shape matters the charging mechanism in nanoconfined pores: A molecular understanding |
Kui Xu（徐葵） Nanjing Tech University （南京工业大学）
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Sub-Session 2: Catalyst (Venue: The No.2 South Lake Hall) Chair: Limin Liu（刘利民） |
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10:35-11:10 |
Development of quantum chemical methods and their applications in research of energy and environmental materials |
Yan Zhao（赵焱） Sichuan University （四川大学）
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11:10-11:35 |
Statistical methods-based single-molecule electronics study |
Wei Liu（刘伟） Changchun Institute of Applied Chemistry, Chinese Academy of Sciences （中国科学院长春应化所） |
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11:35-11:55 |
Study on the electrocatalytic mechanism regulated by interfacial water |
Shisheng Zheng（郑世胜） Xiamen University （厦门大学） |
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11:55-12:15 |
AI promotes the development of high-performance membrane separation materials |
Yun Tian（田芸） Zhengzhou University （郑州大学） |
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12:15-13.50 |
Lunch |
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Sub-Session 2: Catalyst (Venue: The No.2 South Lake Hall) Chair: Bin Shan（单斌） |
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14:00-14:35 |
Understanding electrocatalysis by simulations in realistic electrochemical environment |
Zhen Zhou（周震） Zhengzhou University （郑州大学） |
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14:35-15:10 |
Computation and data-driven design of electrochemical ammonia synthesis |
Jianping Xiao（肖建平） Dalian Institute of Chemical Physics, CASs （中国科学院大连化学物理研究所） |
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15:10-15:35 |
De novo inverse materials design by combining optimization algorithm and universal potential |
Wanjian Yin（尹万健） Soochow University （苏州大学） |
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15:35-15:55 |
Constant-potential electrocatalytic reaction simulation framework |
Xu Zhang（张旭） Zhengzhou University （郑州大学） |
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15:55-16:10 |
Break |
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Sub-Session 2: Catalyst (Venue: The No.2 South Lake Hall) Chair: Liming Yang（杨利明） |
16:10-16:45 |
Origin of the activity for the metal oxides |
Limin Liu（刘利民） Beihang University （北京航空航天大学） |
16:45-17:10 |
Theoretical study of supported gold catalysts based on machine learning interatomic potential |
Jincheng Liu（刘锦程） Nankai University （南开大学） |
17:10-17:35 |
Nuclear quantum effects in grand canonical constant potential electrocatalysis |
Shenzhen Xu（许审镇） Peking University （北京大学） |
17:35-18:00 |
Understanding the spin state of single atom catalyst in electrocatalysis |
Jiale Ma（湛诚） Nanjing University of Science and Technology （南京理工大学） |
18:00-18:20 |
Atomistic simulation of electrical double layers on charged interface |
Jiale Ma（马家乐） Songshan Lake Materials Laboratory （松山湖材料实验室） |
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