【卢嘉锡讲座】汪林望:First principles calculations for electrochemistry studies

发布日期:2023-06-09     浏览次数:次   

卢嘉锡讲座


报告题目:First principles calculations for electrochemistry studies

报告时间:2023-06-14 10:00

报告人: 汪林望 研究员

中国科学院半导体所

报告地点:化学楼234会议室(国重)

转播:翔安校区能源材料大楼3号楼会议室5,漳州校区生化主楼307教室


报告摘要:

In this talk, I will discuss a few new developments in first principles calculations, which are particularly relevant for electrochemistry studies. The first is the fixed potential method for electrochemistry reaction. The widely used first principles calculation for electrochemistry is the computational hydrogen electrode (CHE), which uses neutral charge calculation to approximate the fixed potential cases. We show that there could be significant error in that approximation, and the fixed potential method is really necessary for many cases. The second method is to calculation of ion and molecule solvation energies. Due to the difficulty of calculating the liquid entropy contribution, it is a challenge to calculate the Gibbs free energy of small molecules in a solvent. We show that how a thermal dynamic integration method can calculate the solvation energy accurately. The third method is a new type of machine learning force field for electrolytes. In this force field, the electron charge density is approximated, which is then used to calculate the electrostatic interactions. This can be particularly useful for systems with strong electrostatic interaction, but no chemical bond formation or breaking.

 

报告人简介:

    汪林望,男,1985年本科毕业于上海交通大学;1991年毕业于美国康奈尔大学,获得理学博士学位。1992-1999年,任职于美国再生能源实验室,分别担任博士后以及研究员职位。1999-2021年,任职于美国劳伦斯伯克利国家实验室,担任研究员与资深研究员职位。2022年至今,担任中国科学院半导体所研究员。

    汪林望博士主要从事大规模材料计算的算法研究,在半导体低维结构、计算材料科学以及能源材料科学等多方面取得了多项具有国际重要影响力的原创性研究成果,发展了包括已被广泛使用的PEtotEscanLCBBLS3DF等在内的十多种算法和材料计算与器件模拟程序,于2006年荣获美国物理学会会士(APS Fellow),2008年获得国际高性能计算应用领域最高奖戈登贝尔奖。汪林望至今共发表SCI论文400余篇,包括10ScienceNature80余篇PRLJACSNanoLett 级别论文。论文总引用次数达33000余次,H-index92

 

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