Organizing Committee
Abstract

Many important advances in material and biomedical science will come from controlling the chemical properties and nanoscale morphology of polymer mixtures. Predicting the longtime continuum-level properties of such complex systems poses a canonical computational challenge due to the disparate length and time scales separating the molecular description from the macroscopic behavior, particularly the evolution of morphology. This workshop focuses on four overlapping approaches to bridging this gap: Accelerated Molecular Methods, Coarse-Graining of Molecular Dynamics, Computational Approaches to Self-Consistent Mean Field, and Coupled Molecular and Continuum-Variational models. The goal is to spur the development of hybrid computational methods with the capacity to identify and characterize the rare events and the driving forces which steer the systems towards equilibrium, and connect the burgeoning growth in parallel-computation techniques for particle-based systems with recently developed classes of continuum models.

Image of solvent network within ionomer membrane courtesy of Andrew Christlieb, Jaylan Jones, Keith Promislow and Zhengfu Xu

Confirmed Speakers & Participants

  • Speaker
  • Poster Presenter
  • Attendee

Workshop Schedule

Monday, August 6, 2012
TimeEventLocationMaterials
8:30 - 8:55Registration and Welcome Coffee11th Floor Collaborative Space 
8:55 - 9:00Welcome - Jill Pipher, Director, ICERM11th Floor Lecture Hall 
9:00 - 9:10Opening Remarks - Workshop Organizers11th Floor Lecture Hall 
9:10 - 10:10Studying slow collective phenomena by concurrently coupling particle-based and continuum descriptions - Marcus Muller, Institut fur Theoretische Physik11th Lecture Hall
10:10 - 10:30Coffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30Diffusion and Geometric methods for the Analysis of Molecular Dynamics data - Mauro Maggioni, Duke University11th Floor Lecture Hall
11:30 - 1:30Break for Lunch  
1:30 - 2:30Enhanced sampling methods for the determination of free energy landscapes of peptides and crystalline polymorphs - Mark E. Tuckerman, New York University11th Floor Lecture Hall 
2:30 - 3:00Coffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00Coarse graining the evolution of networks, and some data mining issues - Yannis G. Kevrekidis, Princeton University11th Floor Lecture Hall
4:00 - 5:00Discussion Session11th Floor Lecture Hall 
5:00 - 7:00Welcome Reception11th Floor Collaborative Space 
Tuesday, August 7, 2012
TimeEventLocationMaterials
9:00 - 10:00Temperature accelerated molecular dynamics (TAMD) for free energy calculations - Eric Vanden-Eijnden, New York University11th Floor Lecture Hall
10:00 - 10:30Coffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30Structure-function modeling of proton exchange membranes over several length scales - S. J. Paddison, University of Tennessee11th Floor Lecture Hall
11:30 - 1:30Break for Lunch  
1:30 - 2:30Continuum Models of Amphiphilic Networks - Keith Promislow, Michigan State University11th Floor Lecture Hall
2:30 - 3:00Coffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00Coarse Grained Molecular Simulations of Lipid Self-Assembly - Wataru Shinoda, National Institute of Advanced Industrial Science and Technology (AIST)11th Floor Lecture Hall
4:30 - 5:30Discussion Session11th Floor Lecture Hall 
Wednesday, August 8, 2012
TimeEventLocationMaterials
9:00 - 10:00A multiscale approach to characterize macromolecular dynamics and functions - Cecilia Clementi, Rice University11th Floor Lecture Hall
10:00 - 10:30Coffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30Solid-liquid interface free energies extracted from the reweighted path ensemble - Jutta Rogal, ICAMS, Ruhr University Bochum, Germany11th Floor Lecture Hall
11:30 - 11:45Group Photo11th Floor Lecture Hall 
11:45 - 1:30Break for Lunch  
1:30 - 2:30Coupling Classical and Quantum Mechanics in Adaptive Resolution Molecular Dynamics Simulations - Raffaello Potestio, Max Planck Institute for Polymer Research11th Floor Lecture Hall
2:30 - 3:00Coffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00Field-Theoretic Simulations of Bicontinuous Microemulsions in Polymer Blends - Kris T. Delaney, Materials Research Laboratory, University of California, Santa Barbara11th Floor Lecture Hall
4:30 - 5:30Junior Talks - Nicolas Moreno Chaparro, King Abdullah University of Science and Technology Kellen Petersen, Couratnt Institute, New York University and Jaylan S Jones, Michigan State University11th Floor Lecture Hall 
Thursday, August 9, 2012
TimeEventLocationMaterials
9:00 - 10:00TBA - Andrew Christlieb, Department of Mathematics, Michigan State University, USA11th Floor Lecture Hall 
10:00 - 10:30Coffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30Fast Monte Carlo Simulations- Combining and Comparing Particles with Fields - Qiang (David) Wang, Colorado State University11th Floor Lecture Hall
11:30 - 1:30Break for Lunch  
1:30 - 2:30Discovering Complex Ordered Phases of Block Copolymers - An-Chang Shi, McMaster University11th Floor Lecture Hall
2:30 - 3:00Coffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00Molecular Simulation Methods to Advance Micellar Drug Delivery - Sharon Loverde, University of Pennsylvania11th Floor Lecture Hall
Friday, August 10, 2012
TimeEventLocationMaterials
9:00 - 10:00Polyelectrolyte gels- anisotropy and phase transitions - Carme Calderer, University of Minnesota11th Floor Lecture Hall
10:00 - 10:05Survey Distribution 11th Floor Lecture Hall 
10:05 - 10:30Coffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30Metastability and coarse graining of stochastic systems - Jianfeng Lu, Duke University11th Floor Lecture Hall 
11:30 - 1:30Break for Lunch  
1:30 - 2:30TBA - Zhengfu Xu, Department of Mathematics Sciences, Michigan Technological University, USA11th Floor Lecture Hall 
2:30 - 3:30Accelerated sampling of the conformational space in biopolymers- From small proteins to RNAs - Giovanni Bussi, SISSA11th Floor Lecture Hall
3:30 - 3:45Coffee/Tea Break11th Floor Collaborative Space 
3:45 - 4:15Concluding Discussion11th Floor Lecture Hall 

Lecture Videos