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 for "Bridging Scales in Computational Polymer Chemistry"
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
  • Virtual Attendee

Workshop Schedule

Monday, August 6, 2012
TimeEventLocationMaterials
8:30 - 8:55am EDTRegistration and Welcome Coffee11th Floor Collaborative Space 
8:55 - 9:00am EDTWelcome - Jill Pipher, Director, ICERM11th Floor Lecture Hall 
9:00 - 9:10am EDTOpening Remarks - Workshop Organizers11th Floor Lecture Hall 
9:10 - 10:10am EDTStudying slow collective phenomena by concurrently coupling particle-based and continuum descriptions - Marcus Muller, Institut fur Theoretische Physik11th Lecture Hall
10:10 - 10:30am EDTCoffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30am EDTDiffusion and Geometric methods for the Analysis of Molecular Dynamics data - Mauro Maggioni, Duke University11th Floor Lecture Hall
11:30 - 1:30pm EDTBreak for Lunch  
1:30 - 2:30pm EDTEnhanced 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 - 3:00pm EDTCoffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00pm EDTCoarse graining the evolution of networks, and some data mining issues - Yannis G. Kevrekidis, Princeton University11th Floor Lecture Hall
4:00 - 5:00pm EDTDiscussion Session11th Floor Lecture Hall 
5:00 - 7:00pm EDTWelcome Reception11th Floor Collaborative Space 
Tuesday, August 7, 2012
TimeEventLocationMaterials
9:00 - 10:00am EDTTemperature accelerated molecular dynamics (TAMD) for free energy calculations - Eric Vanden-Eijnden, New York University11th Floor Lecture Hall
10:00 - 10:30am EDTCoffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30am EDTStructure-function modeling of proton exchange membranes over several length scales - S. J. Paddison, University of Tennessee11th Floor Lecture Hall
11:30 - 1:30pm EDTBreak for Lunch  
1:30 - 2:30pm EDTContinuum Models of Amphiphilic Networks - Keith Promislow, Michigan State University11th Floor Lecture Hall
2:30 - 3:00pm EDTCoffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00pm EDTCoarse Grained Molecular Simulations of Lipid Self-Assembly - Wataru Shinoda, National Institute of Advanced Industrial Science and Technology (AIST)11th Floor Lecture Hall
4:30 - 5:30pm EDTDiscussion Session11th Floor Lecture Hall 
Wednesday, August 8, 2012
TimeEventLocationMaterials
9:00 - 10:00am EDTA multiscale approach to characterize macromolecular dynamics and functions - Cecilia Clementi, Rice University11th Floor Lecture Hall
10:00 - 10:30am EDTCoffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30am EDTSolid-liquid interface free energies extracted from the reweighted path ensemble - Jutta Rogal, ICAMS, Ruhr University Bochum, Germany11th Floor Lecture Hall
11:30 - 11:45am EDTGroup Photo11th Floor Lecture Hall 
11:45 - 1:30pm EDTBreak for Lunch  
1:30 - 2:30pm EDTCoupling Classical and Quantum Mechanics in Adaptive Resolution Molecular Dynamics Simulations - Raffaello Potestio, Max Planck Institute for Polymer Research11th Floor Lecture Hall
2:30 - 3:00pm EDTCoffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00pm EDTField-Theoretic Simulations of Bicontinuous Microemulsions in Polymer Blends - Kris T. Delaney, Materials Research Laboratory, University of California, Santa Barbara11th Floor Lecture Hall
4:30 - 5:30pm EDTJunior 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 - 10:00am EDTTBA - Andrew Christlieb, Department of Mathematics, Michigan State University, USA11th Floor Lecture Hall 
10:00 - 10:30am EDTCoffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30am EDTFast Monte Carlo Simulations- Combining and Comparing Particles with Fields - Qiang (David) Wang, Colorado State University11th Floor Lecture Hall
11:30 - 1:30pm EDTBreak for Lunch  
1:30 - 2:30pm EDTDiscovering Complex Ordered Phases of Block Copolymers - An-Chang Shi, McMaster University11th Floor Lecture Hall
2:30 - 3:00pm EDTCoffee/Tea Break11th Floor Collaborative Space 
3:00 - 4:00pm EDTMolecular Simulation Methods to Advance Micellar Drug Delivery - Sharon Loverde, University of Pennsylvania11th Floor Lecture Hall
Friday, August 10, 2012
TimeEventLocationMaterials
9:00 - 10:00am EDTPolyelectrolyte gels- anisotropy and phase transitions - Carme Calderer, University of Minnesota11th Floor Lecture Hall
10:00 - 10:05am EDTSurvey Distribution 11th Floor Lecture Hall 
10:05 - 10:30am EDTCoffee/Tea Break11th Floor Collaborative Space 
10:30 - 11:30am EDTMetastability and coarse graining of stochastic systems - Jianfeng Lu, Duke University11th Floor Lecture Hall 
11:30 - 1:30pm EDTBreak for Lunch  
1:30 - 2:30pm EDTTBA - Zhengfu Xu, Department of Mathematics Sciences, Michigan Technological University, USA11th Floor Lecture Hall 
2:30 - 3:30pm EDTAccelerated sampling of the conformational space in biopolymers- From small proteins to RNAs - Giovanni Bussi, SISSA11th Floor Lecture Hall
3:30 - 3:45pm EDTCoffee/Tea Break11th Floor Collaborative Space 
3:45 - 4:15pm EDTConcluding Discussion11th Floor Lecture Hall 

Lecture Videos