Atomic Motion to Macroscopic Models

April 11 - 15, 2005

Mathematics of Materials and Macromolecules: Multiple Scales, Disorder, and Singularities

Content

Overview

Organizers:

Richard James	University of Minnesota, Twin Cities
Mitchell Luskin	University of Minnesota, Twin Cities
John Maddocks	École Polytechnique Fédérale de Lausanne (EPFL)
Christof Schütte	Freie Universität Berlin

This workshop will explore new advances and challenges in modeling and computing for materials and macromolecular systems with multiple time and length scales. Topics to be explored include nonequilibrium statistical mechanics, accelerated molecular dynamics, conformation dynamics, kinetic Monte Carlo, rare events, metastability, and spatial averaging.

Schedule

Monday, April 11, 2005

8:30 am - 9:15 am	Coffee and Registration	EE/CS 3-176
9:15 am - 9:30 am	Welcome and introduction	EE/CS 3-180
9:30 am - 10:30 am	Transition Pathways in Complex Systems Eric Vanden-Eijnden (New York University)	EE/CS 3-180
10:30 am - 11:15 am	Coffee	EE/CS 3-176
11:15 am - 12:15 pm	Calculations of Activated Trajectories with Boundary Value Formulation Ron Elber (Cornell University)	EE/CS 3-180
12:15 pm - 2:30 pm	Lunch
2:30 pm - 3:30 pm	Automated Model Reduction for Complex Molecular Systems Christof Schütte (Freie Universität Berlin)	EE/CS 3-180
3:45 pm - 4:00 pm	Group Photo
4:00 pm - 5:00 pm	IMA Tea and more (with POSTER SESSION)	Lind 400

Tuesday, April 12, 2005

9:00 am - 9:30 am	Coffee	EE/CS 3-176
9:30 am - 10:30 am	Computer Prediction of Protein Docking and Analysis of Binding Interfaces Julie Mitchell (University of Wisconsin, Madison)	EE/CS 3-180
10:30 am - 11:15 am	Coffee	EE/CS 3-176
11:15 am - 12:15 pm	Protein Folding: A Problem in Global Optimization Ken Dill (University of San Francisco)	EE/CS 3-180
12:15 pm - 2:30 pm	Lunch
2:30 pm - 3:30 pm	Cauchy-Born Rule, Generalized Cauchy-Born Rule and Applications to Nanomechanics Weinan E (Princeton University)	EE/CS 3-180

Wednesday, April 13, 2005

9:00 am - 9:30 am	Coffee	EE/CS 3-176
9:30 am - 10:30 am	Modeling Fast Hamiltonian Chaos by Suitable Stochastic Processes Anja Riegert (Max-Planck-Institut für Physik Komplexer Systeme)	EE/CS 3-180
10:30 am - 11:15 am	Coffee	EE/CS 3-176
11:15 am - 12:15 pm	Multi-scale Modelling of DNA John Maddocks (École Polytechnique Fédérale de Lausanne (EPFL))	EE/CS 3-180
12:15 pm - 2:30 pm	Lunch
2:30 pm - 3:30 pm	Macroscopic Equations for Microscopic Dynamics in Periodic Crystals Alexander Mielke (Weierstraß-Institut für Angewandte Analysis und Stochastik (WIAS))	EE/CS 3-180

Thursday, April 14, 2005

9:00 am - 9:30 am	Coffee	EE/CS 3-176
9:30 am - 10:30 am	Interatomic 'van der Waals' Forces and the Schroedinger equation Gero Friesecke (Technical University of Munich )	EE/CS 3-180
10:30 am - 11:15 am	Coffee	EE/CS 3-176
11:15 am - 12:15 pm	Analysis of a Prototypical Multiscale Method Coupling Atomistic and Continuum Mechanics Frédéric Legoll (University of Minnesota, Twin Cities)	EE/CS 3-180
12:15 pm - 2:30 pm	Lunch
2:30 pm - 3:30 pm	From Atomic Scale Ordering to Mesoscale Spatial Patterns in Surface Reactions: Heterogeneous Coupled Lattice-Gas (HCLG) Simulation Approach James Evans (Iowa State University)	EE/CS 3-180
6:00 pm - 8:00 pm	Dinner: Kikugawa at Riverplace

Friday, April 15, 2005

9:00 am - 9:30 am	Coffee	EE/CS 3-176
9:30 am - 10:30 am	Stressed Microstructures in M9R-M18R Martensites Giovanni Zanzotto (Università di Padova)	EE/CS 3-180
10:30 am - 11:15 am	Coffee	EE/CS 3-176
11:15 am - 12:15 pm	Discrete to Continuum Limit for Various Microscopic Lattices: A Static Picture Claude Le Bris (CERMICS)	EE/CS 3-180
12:15 pm - 12:30 pm	Closing remarks	EE/CS 3-180

Participants

Name	Department	Affiliation
Douglas Arnold	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Donald Aronson	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Marino Arroyo	Mathematica de Catalunya	Polytechnical University of Cataluña (Barcelona)
Gerard Awanou	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Carme Calderer	School of Mathematics	University of Minnesota, Twin Cities
Eric Cances	ENPC	CERMICS
Qian-Yong Chen	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Ludovica Cotta-Ramusino	EPFL SB MATHGEOM LCVMM	École Polytechnique Fédérale de Lausanne (EPFL)
Antonio DeSimone	Department of Applied Mathematics	International School for Advanced Studies (SISSA/ISAS)
Antonio DiCarlo	Department of Studies on Structures	Universita` degli Studi Roma Tre
Brian DiDonna	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Ken Dill	Department of Pharmaceutical Chemistry	University of San Francisco
Qiang Du	Department of Mathematics	The Pennsylvania State University
Witold Dzwinel	Institute of Computer Science	Stanisław Staszic Technical University of Mining and Metallurgy (AGH)
Weinan E	Department of Mathematics and Applied Computational Mathematics	Princeton University
Yalchin Efendiev	Department of Mathematics	Texas A & M University
Ron Elber	Department of Computer Science	Cornell University
Ryan Elliott		University of Michigan
Maria Emelianenko	Department of Mathematics	The Pennsylvania State University
James Evans	Department of Mathematics	Iowa State University
Alexander Fischer	Courant Institute of Mathematical Sciences	New York University
Gero Friesecke	Zentrum Mathematik	Technical University of Munich
Tim Garoni	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Eugene Gartland Jr.	Department of Mathematical Sciences	Kent State University
Robert Gulliver	School of Mathematics	University of Minnesota, Twin Cities
Mirko Hessel-von Molo	Department of Mathematics	Universität Paderborn
Viet Hoang	Department of Applied Mathematics and Theoretical Physics	University of Cambridge
Wilhelm Huisinga	Institute of Mathematics and Computer Science	Free Institute (FU) Berlin
Richard James	Department of Aerospace Engineering and Mechanics	University of Minnesota, Twin Cities
Shi Jin	Department of Mathematics	University of Wisconsin, Madison
Sookyung Joo	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Chiu-Yen Kao	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
David Kinderlehrer	Department of Mathematics	Carnegie-Mellon University
Richard Kollar	Institute of Mathematics and its Application	University of Minnesota, Twin Cities
Matthias Kurzke	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Claude Le Bris	Ecole Nationale des Ponts et Chaussées (ENPC)	CERMICS
Frédéric Legoll		University of Minnesota, Twin Cities
Richard Lehoucq	Computational Mathematics and Algorithms	Sandia National Laboratories
Benedict Leimkuhler	Department of Mathematics and Computer Science	University of Leicester
Tony Lelievre	Centre de Recherches Mathématiques	University of Montreal
Debra Lewis	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Xiantao Li	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Chun Liu	Department of Mathematics	The Pennsylvania State University
Hailiang Liu	Department of Mathematics	Iowa State University
Mitchell Luskin	School of Mathematics	University of Minnesota, Twin Cities
John Maddocks	SB IMB (Bernoulli Institute for Mathematics) LCVMM	École Polytechnique Fédérale de Lausanne (EPFL)
Igor Mezic	Department of Mechanical Engineering	University of California
Alexander Mielke	Research Group 1: Partial Differential Equations	Weierstraß-Institut für Angewandte Analysis und Stochastik (WIAS)
Julie Mitchell	Departments of Mathematics and Biochemistry	University of Wisconsin, Madison
Sharareh Noorbaloochi	Department of Electrical Engineering	University of Minnesota, Twin Cities
Jonathan Othmer	Department of Applied and Computational Mathematics	California Institute of Technology
Peter Palffy-Muhoray	Liquid Crystal Institute	Kent State University
Peter Philip	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Petr Plechac	Mathematics Institute	University of Warwick
Lea Popovic	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Klaus Regenauer-Lieb		Johannes Gutenberg-Universität Mainz
Weiqing Ren	Mathematics Department	Princeton University
Anja Riegert		Max-Planck-Institut für Physik Komplexer Systeme
Rolf Ryham	Department of Mathematics	The Pennsylvania State University
Arnd Scheel	Institute for Mathematics and its Applications	University of Minnesota, Twin Cities
Christof Schütte	Fachbereich Mathematik und Informatik	Freie Universität Berlin
George Sell	School of Mathematics	University of Minnesota, Twin Cities
Tien-Tsan Shieh	Department of Mathematics	Indiana University
Suzanne Shontz	Department of Computer Science	University of Minnesota, Twin Cities
Peter Sternberg	Department of Mathematics	Indiana University
Vladimir Sverak	School of Mathematics	University of Minnesota, Twin Cities
Eugene Terentjev	Cavendish Laboratory	University of Cambridge
Luciano Teresi	Mathematical Structures of Materials Physics	Universita` degli Studi Roma Tre
Florian Theil	Mathematics Institute	University of Warwick
Lev Truskinovsky	Laboratoire de Mécanique des Solides	École Polytechnique
Eric Vanden-Eijnden	Courant Institute of Mathematical Sciences	New York University
Stephen Watson	ESAM	Northwestern University
Guowei Wei	Department of Mathematics	Michigan State University
Maria Westdickenberg		Rheinische Friedrich-Wilhelms-Universität Bonn
Michael Westdickenberg	Institute for Applied Mathematics	Rheinische Friedrich-Wilhelms-Universität Bonn
Baisheng Yan	Department of Mathematics	Michigan State University
Nung Kwan (Aaron) Yip	Department of Mathematics	Purdue University
Giovanni Zanzotto	DMSA	Università di Padova
Wen Zhang	Oak Ridge National Lab	Oak Ridge National Laboratory