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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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