| 报告题目 | A careful view of long-ranged electrostatics in computer simulations |
| 报告人 | 胡中汉 教授 |
| 报告人单位 | 吉林大学超分子结构与材料国家实验室 |
| 报告时间 | 2015-04-10 |
| 报告地点 | 合肥微尺度物质科学国家实验室（9004） |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | 报告摘要： In this talk, I will brief our very recent advances toward developing efficient and accurate methods to treat long-ranged electrostatics in computer simulations [1-3]. I will show that the “de facto” standard Ewald type methods with the tin-foil boundary condition in general introduce artifacts that may often suggest seemingly interesting but in fact very misleading structural and thermodynamical properties [4-5]. In contrast, by introducing the symmetry-preserving operator and the well-defined infinite boundary terms, we are able to solve the conceptually and computationally vexing problem of boundary conditions [2-3]. I will detail how this advance might influence the way that computer simulations are carried out. [1] Cong Pan and Zhonghan Hu, “Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces” J. Chem. Theory Comput. 10, 534-542 (2014). [2] Zhonghan Hu, “Infinite boundary terms of Ewald sums and pairwise interactions for electrostatics in bulk and at interfaces” J. Chem. Theory Comput. 10, 5254-5264 (2014). [3] Zhonghan Hu, “Symmetry-preserving mean field theory for electrostatics at interfaces” Chem. Commun. 50,14397-14400 (2014). [4] N. Giovambattista, P. G. Debenedetti, and P. J. Rossky “Enhanced surface hydrophobicity by coupling of surface polarity and topography” 106,15181 (2009). [5] N. Giovambattista, P. G. Debenedetti, and P. J. Rossky, “Correction for “Enhanced surface hydrophobicity by coupling of surface polarity and topography” http://www.pnas.org/content/110/16/6608.2.full (2014). |
