2016年度分子模拟学术研讨会
2016年度分子模拟学术研讨会
中国 西安
2nd Workshop on Molecular Simulation, Xi’an, 2016
2016年4月15-17日
April 15-17, 2016
主办单位： 西安交通大学电气学院
Organized by School of Electrical Engineering, Xi’an Jiaotong University
特别鸣谢：电力设备电气绝缘国家重点实验室
西安交通大学钱学森图书馆
Acknowledgement：
State Key Lab. of Electrical Insulation and Power Equipment
Xi’an Jiaotong University Qian Xuesen Library
组委会 Organizing Committee
主席 Chair
Keith Gubbins，美国北卡罗来纳大学教授，美国工程院院士，分子模拟期刊编委会成员
Prof. Keith E. Gubbins, Distinguished Professor in NC State University, US，Editorial Board Member of "Molecular Simulation"
分会主席 Session Chairs
Nick Quirke，英国帝国理工大学化学系教授，英国皇家化学会会士；西安交通大学长江学者讲座教授，分子模拟期刊主编
Prof. Nick Quirke, Department of Chemistry, Imperial College, London, UK; Yangtzi River Award Professor, Xi’an Jiaotong Unversity, China; Editor in Chief of “Molecular Simulation”
汪文川，北京化工大学国际软物质研究中心教授，英国皇家化学会会士，分子模拟期刊区域主编
Prof. Wenchuan Wang, International Research Center for Soft Matter, Beijing University of Chemical Technology, China; Regional Editor of “Molecular Simulation”
David Coker，美国波士顿大学化学系教授，分子模拟期刊编委会成员
Prof. David Coker, Department of Chemistry, Boston University, US; Editorial Board Member of “Molecular Simulation”.
Debra Bernhardt，澳大利亚昆士兰大学理论与计算分子科学研究中心主任，分子模拟期刊区域主编
Prof. Debra Bernhardt, Director of Centre for Theoretical and Computational Molecular Science, University of Queensland, Australia, Regional Editor of "Molecular Simulation".
吴锴，西安交通大学电力设备电气绝缘国家重点实验室教授，西安交通大学长江学者特聘教授
Prof. Kai Wu, State Key Lab. of Electrical Insulation and Power Equipment, Yangtzi River Award Professor, Xi’an Jiaotong University;
会务组秘书 Secretaries:
程道建，副教授，北京化工大学
Asso. Prof. Daojian Cheng, Beijing University of Chemical Technology, China
王洋，博士，西安交通大学电力设备电气绝缘国家重点实验室
Dr. Yang Wang, State Key Lab. of Electrical Insulation and Power Equipment, Xi’an Jiaotong University
周峻，博士，西安交通大学电力设备电气绝缘国家重点实验室
Dr. Jun Zhou, State Key Lab. of Electrical Insulation and Power Equipment, Xi’an Jiaotong University
会议地点：
钱学森图书馆北楼三层iLibrary Space
会议日程 Conference Program
|
2016年4月15日,会议注册 April 15, 2016,Registration |
|
|
12:00-19:00 |
会议注册，入住酒店（馨乐庭服务公寓兴庆店） Arrival&Registration at Citadines, XingQing Palace |
|
19:30-21:00 |
欢迎晚宴 Welcome Dinner |
|
2016年4月16日,交大钱学森图书馆iLibrary April 16, 2016,Qian XueSen Library iLibrary Space |
|||||
|
时间 Time |
题目 Topic |
主讲人 Speaker |
单位 Institution |
||
|
8:30-8:45 |
开幕式 （主持： Nick Quirke, 分子模拟期刊主编） The Opening Ceremony Addressed by Professor Nick Quirke，Imperial College, Editor in Chief of Molecular Simulation |
||||
|
欢迎词（荣命哲，西安交通大学副校长） Welcome Message Addressed by Prof. Mingzhe Rong, Vice President of Xi’an Jiaotong University |
|||||
|
第一场 主持人： Nick Quirke Session One Chair： Prof. Nick Quirke, Imperial College, Editor in Chief of “Molecular Simulation” |
|||||
|
8:45-9:20 |
Confinement-Induced High Pressure Phases in Nanopores. Can the Pressure Be in the Megabar Range? (Plenary Talk) |
Prof. Keith Gubbins |
NC State University |
||
|
9:20-9:40 |
Monte Carlo simulations of single driven macromolecule |
Prof. Wenbin Hu |
Nanjing University |
||
|
9:40-10:00 |
Developments and Applications of Coarse Grained Force Fields |
Prof. Huai Sun |
Shanghai Jiao Tong University |
||
|
10:00-10:20 |
Problems to link the simulations on insulating polymers in different scales |
Prof. Kai Wu |
Xi’an Jiaotong University |
||
|
10:20-10:40 |
茶歇、合影 Tea Break and Take Group Photo |
||||
|
第二场 主持人：汪文川 Session Two Chair: Prof. Wenchuan Wang, Beijing University of Chemical Technology , Regional Editor of “Molecular Simulation” |
|||||
|
10:40-11:00 |
Computational Modeling of Borophenes and Borospherenes |
Prof. Jun Li |
Tsinghua University |
||
|
11:00-11:20 |
Hybrid atomistic-LBM modeling of drop movements and replacement on surface |
Prof. Moran Wang |
Tsinghua University |
||
|
11:20-11:40 |
Modeling the dynamics of microdroplets interacting with rough substrates |
Prof. Xianren Zhang |
Beijing University of Chemical Technology |
||
|
11:40-12:00 |
A molecular-level understanding of the superior performances of PdZn intermetallic catalysts in acetylene semi-hydrogenation |
Asso. Prof. Xiaofeng Yang |
Dalian Institute of Chemical Physics, Chinese Academy of Sciences |
||
|
12:00-13:30 |
午餐 Lunch |
||||
|
第三场 主持人：吴锴 Session Three Chair: Prof. Kai Wu, Yangtze River Award Professor, Xi’an Jiaotong University |
|||||
|
14:00-14:35 |
Simulating Energy Transfer and Charge Separation in Light Harvesting at the Nanoscale (Plenary Talk) |
Prof. David Coker |
Boston University |
||
|
14:35-14:55 |
Multiscale Modeling and Simulation of Protein Adsorption |
Prof. Jian Zhou |
South China University of Technology |
||
|
14:55-15:15 |
Surface wettability effect on fluid transport in nanoscale slit pore |
Prof. Shuangliang Zhao |
East China University of Science and Technology |
||
|
15:15-15:35 |
Experimental Evidence for “ the Science of Dirt” |
Asso. Prof. Wenfeng Liu |
Xi’an Jiaotong University |
||
|
15:35-15:55 |
Quantum properties in light harvesting |
Dr. Bo Cui |
Dalian University of Technology, Panjin Campus |
||
|
15:55-16:15 |
茶歇 Tea Break |
||||
|
第四场 主持人：David Coker Session Four Chair： Prof. David Coker，Boston University，Editorial Board Member of “Molecular Simulation” |
|||||
|
16:15-16:50 |
Nonequilibrium flow in nanopores (Plenary Talk) |
Prof. Debra Bernhardt |
University of Queensland |
||
|
16:50-17:10 |
Molecular analysis of nanoparticle-biomembrane interactions |
Prof. Zhiguo Qu |
Xi’an Jiaotong University |
||
|
17:10-17:30 |
A bond model for structural stabilities of boron nanostructures |
Prof. Xiaobao Yang |
South China University of Technology |
||
|
17:30-17:50 |
Porous Graphene as Potential Electrode Materials for Supercapacitors |
Dr. Lizhao Liu |
Dalian University of Technology, Panjin Campus |
||
|
18:30-20:00 |
晚宴 Dinner |
||||
|
2016年4月17日,交大钱学森图书馆iLibrary April 17, 2016,Qian XueSen Library iLibrary Space |
||||
|
时间 Time |
题目 Topic |
主讲人 Speaker |
单位 Institution |
|
|
第一场 主持人：Keith Gubbins Session One Chair：Prof. Keith Gubbins， NC State University，Editorial Board Member of “Molecular Simulation” |
||||
|
8:30-9:05 |
Some challenges in the simulation of biological interfaces (Plenary Talk) |
Prof. Nick Quirke |
Imperial College |
|
|
9:05-9:25 |
Fitting potentials for elemental metals and alloys |
Prof. Jijun Zhao |
Dalian University of Technology |
|
|
9:25-9:45 |
Molecular dynamics calculation of rotational diffusion coefficient of nanoparticles in fluid |
Prof. Bingyang Cao |
Tsinghua University |
|
|
9:45-10:05 |
Computational studies of Ag-Co nanoalloys: From phase diagram and segregation to stability and ORR activity |
Asso. Prof. Daojian Cheng |
Beijing University of Chemical Technology |
|
|
10:05-10:20 |
茶歇 Tea Break |
|||
|
第二场 主持人：Debra Bernhardt Session Three Chair： Prof. Debra Bernhardt，University of Queensland，Editorial Board Member of “Molecular Simulation” |
||||
|
10:20-10:40 |
Ab Initio MD and Fast Reactions of Energetic Materials |
Prof. Dongqing Wei |
Shanghai Jiao Tong University |
|
|
10:40-11:00 |
The effect of hydrophilicity on CO2/CH4 separation of carbon nanotube membrane: insights from molecular simulation |
Prof. Linghong Lv |
Nanjing Tech University |
|
|
11:00-11:20 |
Theoretical Investigation of an Ultrastable 1D-Infinite Monatomic Mixed Valence Gold Wire with Excellent Electronic Properties |
Prof. Jinxia Liang |
Guizhou Education University |
|
|
11:20-11:40 |
Mechanistic Insights into the Promotional Role of Water in Heterogeneous Catalysis from Molecular Simulations |
Dr. Chunran Chang |
Xi’an Jiaotong University |
|
|
11:40-12:00 |
Molecular simulation calculation of polymer solubility parameter |
Dr. Liang Wu |
Shanghai Jiao Tong University |
|
|
12:00-13:30 |
午餐 Lunch |
|||
|
17:00-18:00 |
“分子模拟”期刊编委会内部会议 “Molecular Simulation” Journal Editorial Board Meeting |
|||
|
18:30-20:00 |
“分子模拟”期刊编委会内部晚宴 Dinner for “Molecular Simulation” Journal Editorial Board Members |
|||
展板 Poster Demonstrations
（*Posters can be demonstrated all through the workshop）
|
展板作者 Demonstrator |
单位 Institution |
|
Prof. Zhiyin Wang |
Shaanxi University of Technology |
|
Asso. Prof. Qiong Xu |
Shaanxi University of Technology |
|
Asso. Prof. Tianlei Zhang |
Shaanxi University of Technology |
|
Asso. Prof. Lingxia Jin |
Shaanxi University of Technology |
|
Asso. Prof. Shihao Wei |
Ningbo University |
|
Dr. Shu Zhao |
Tsinghua University |
|
Dr. Xianshu Hu |
Tsinghua University |
|
Dr. Khalil Ahmad |
Tsinghua University |
|
Dr. Soumendra Roy |
Tsinghua University |
|
Dr. Jun Zhou |
Xi’an Jiaotong University |
|
Dr. Bin Zheng |
Xi'an University of Science and Technology |
|
Jincheng Liu |
Tsinghua University |
|
Zhe Shen |
Shanghai Jiao Tong University |
|
Zhengqing Huang |
Xi’an Jiaotong University |
|
Ming Yan |
Xi’an Jiaotong University |
|
Gang Li，Yifei Gai， Zun Wang |
Dalian University of Technology |
其他与会人员 Also Participating:
Prof. Wenchuan Wang, Beijing University of Chemical Technology
(Session Chair of MS 2016, Regional Editor of Molecular Simulation)
Prof. Wenliang Wang, Shaanxi Normal University
Prof. Shiwei Yin, Shaanxi Normal University
Prof. Fengyi Liu, Shaanxi Normal University
Asso. Prof. Yudan Zhu, Nanjing Tech University
Asso. Prof. Jiawei Shen, Hangzhou Normal University
Asso. Prof. Li Zhang, Zhejiang Sci-Tech University
Asso. Prof. Xiang Xu, Qingdao Agricultural University
Dr. Yang Wang, Xi’an Jiaotong University
(Secretary of MS2016, Guest Editor of Molecular Special Issue for MS 2016)
Dr. Liang Dong, China Academy of Engineering Physics
Dr. Weina Wang, Shaanxi Normal University
Dr. Qiangli Zhao, Shaanxi Normal University
Dr. Yan Yang, Southwest Jiaotong University
Nannan Wang, Tsinghua University
Jie Fu, Dalian University of Technology
Tao Xu, Shaanxi Normal University
Yuanyang Ren, Southwest Jiaotong University
会议地点 : 西安交通大学钱学森图书馆北楼三层iLib Space