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Workshop on “computational challenges in complex charged systems”

Introduction

Predicting the properties of a complex system with accuracy sufficient to guide and interpret experiments not only requires realistic modeling but also demands efficient computational methods. This problem has been faced in a large number of cases including the study of equilibrium thermodynamic and dynamic properties. Whereas liquid state theories (including but not limited to simulation and classical density functional theory etc.) have achieved great developments in past decades, fast yet accurate computation of the electric forces and correlation effects remain challenging. In this workshop, focusing on the computational challenges, we aim to bring together expertise on theoretical and computational charged systems from different disciplines, and attempt to explore advanced computational methods that allow us to quantitatively address the properties of complex charged systems.

All invited participants have been working in the involved fields, and are expected to cast their valuable insights from different backgrounds varying from mathematics and physics to chemistry and to compute science. We expect high-level output on the various strategies that can be deployed, and meanwhile we are aware that this is not a project about coming up with an engineering methodology. Rather, it is a chance of paradigm about exploring efficient computational methods for describing the static and dynamic properties of complex charged systems including bio-systems and ionic liquids etc.. The route to infer such methods should not be uniquely restricted to realistic systems, even though this is our first motivation. We hope this workshop is a first call to revitalize the field of liquid state theory that virtually plays pivotal role in the application of statistical theory, especially in the current context of a worldwide need for detailed microscopic investigations of liquid and biological matter.

Finally, this workshop is in conjunction with the International Conference on Scientific Computing at Extreme Scale to be held next May (http://icsc2014.sjtu.edu.cn/) in Shanghai Jiao Tong University. We acknowledge the financial supported by the National Science Foundation of China.

Organizers

Participant list

Programme

Each speaker has 40 minutes including at least 10 minutes for questions and discussion. Workshop will be held in the Institute of Natural Sciences (Room 520, Pao Yue-Kong Library, North Entrance).

Day 1 (Sept. 9 afternoon)

1:00pm-1:10pm David Cai, Honglai Liu Opening Remarks
1:10pm-1:50pm Bo Li Continuum Electrostatics and Variational Implicit Solvation of Charged Molecules
1:50pm-2:30pm Yi He Molecular Simulation Studies on Biomaterials at Interfaces
2:30pm-3:10pm Zhijie Tan RNA-ion interaction: a tightly bound ion theory
3:10pm-3:30pm Coffee break
3:30pm-4:10pm Xianren Zhang The interaction between nanoparticles and membranes: from cytotoxicity to drug delivery
4:10pm-4:50pm Zhonghan Hu Development of JEMS and rigorous error bounds for Ewald summation of electrostatics at planar interfaces
4:50pm-5:30pm Changming Xiao Ion transport properties of supercapacitor in charge-discharge processes
7:00pm- Dinner (上海小田园:鹤庆路16号近江川路)

Day 2 (Sept. 10 Morning)

8:20am-9:00am Jian Zhou Multiscale Simulation of Complex Charged Fluids
9:00am-9:40am Linghong Lv Simulation of Separation of CO2/CH4 Mixtures with Nanoscale Pore --the Effect of Pore Architecture and Chemical Composition
9:40am-10:20am Minzhu Xie Parameterized algorithms in the haplotype assemble problem
10:20am-10:40am Coffee break
10:40am-11:20am Shuangliang Zhao Site density functional theory for rapid predictions of hydration
11:20am-11:35am Manman Ma A numerical method for electro-osmotic flow with deformable interfaces
11:35am-11:50am Xi Zhang Partition function calculation for charge system by Monte Carlo-based thermodynamics integration method
11:50am-12:05pm Cheng Lian Lattice Model for Stimuli-Responsive Hydrogel and Brushes
12:05pm-12:20pm Zecheng Gan Fast algorithms for treating dielectric discontinuities in spherical colloidal suspensions
12:25pm- Lunch (留园:校内)

Hotel

沪华国际大酒店 (上海市闵行区鹤庆路300号)

Directions to Minhang Campus, SJTU(如何到达交大闵行校区或宾馆)

By Taxi (乘出租车)

从浦东机场、虹桥机场、虹桥火车站出发,推荐乘出租车直达

By Subway(乘地铁)

从浦东机场、虹桥机场、虹桥火车站出发,可搭乘地铁2号线至人民广场站换乘地铁1号线,乘至莘庄站换乘地铁5号线,5号线东川路站下车。下车后乘出租车至闵行校区或宾馆。

By bus(乘机场巴士)

从浦东机场出发,可搭乘机场巴士七号线到火车南站,然后转地铁或者搭乘的士到上海交通大学闵行校区或宾馆。

Directions to the workshop room (如何到达会场)

1) From hotel to SJTU campus

2) The workshop location (包玉刚图书馆,从北门进,520室)