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Bridging Scales in Computational Polymer Chemistry (August 6-10, 2012)


Organizing Committee

Bridging Scales in Computational Polymer Chemistry

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

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.



  • Giovanni Bussi*
    (Scuola Normale Superiore)
  • Carme Calderer*
    (University of Minnesota)
  • Nicolas Moreno Chaparro
    (King Abdullah University of Science and Technology)
  • Andrew Christlieb*
    (Michigan State University)
  • Cecilia Clementi*
    (Rice University)
  • Kris Delaney*
    (University of California, Santa Barbara)
  • Jaylan Jones
    (Michigan State University)
  • Yannis Kevrekidis*
    (Princeton University)
  • Chun Liu*
    (Pennsylvania State University)
  • Sharon Loverde*
    (University of Pennsylvania)
  • Jianfeng Lu*
    (Princeton University)
  • Mauro Maggioni*
    (Duke University)
  • Markus Mueller*
    (Institute for Theoretical Physics,
    Georg-August-Universitat)
  • Stephen Paddison*
    (University of Tennessee)
  • Kellen Petersen
    (New York University)
  • Raffaello Potestio*
    (Max Planck Institute for Polymer Research)
  • Keith Promislow*
    (Michigan State University)
  • Jutta Rogal*
    (Max-Planck Institute)
  • An-Chang Shi
    (McMaster University)
  • Wataru Shinoda*
    (National Institute of Advanced Industrial Science and Technology)
  • Mark Tuckerman*
    (New York University)
  • Eric Vanden-Eijnden
    (New York University)
  • David (Qiang) Wang*
    (Colorado State University)
  • Xiaoming Wang
    (Florida State University)
  • Zhengfu Xu*
    (Michigan Technological University)
MondayAugust 6, 2012
TimeDescriptionSpeakerLocationAbstractsSlides
8:30 - 8:55Registration and Welcome Coffee11th Floor Collaborative Space
8:55 - 9:00WelcomeJill Pipher, Director, ICERM11th Floor Lecture Hall
9:00 - 9:10Opening RemarksWorkshop Organizers11th Floor Lecture Hall
9:10 - 10:10Studying slow collective phenomena by concurrently coupling particle-based and continuum descriptionsMarcus Muller, Institut fur Theoretische Physik11th Lecture Hall
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10:10 - 10:30Coffee/Tea Break11th Floor Collaborative Space
10:30 - 11:30Diffusion and Geometric methods for the Analysis of Molecular Dynamics dataMauro Maggioni, Duke University11th Floor Lecture Hall
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11:30 - 1:30Break for Lunch
1:30 - 2:30Enhanced sampling methods for the determination of free energy landscapes of peptides and crystalline polymorphsMark 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 issuesYannis G. Kevrekidis, Princeton University11th Floor Lecture Hall
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4:00 - 5:00Discussion Session11th Floor Lecture Hall
5:00 - 7:00Welcome Reception11th Floor Collaborative Space

TuesdayAugust 7, 2012
TimeDescriptionSpeakerLocationAbstractsSlides
9:00 - 10:00Temperature accelerated molecular dynamics (TAMD) for free energy calculationsEric Vanden-Eijnden, New York University11th Floor Lecture Hall
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10:00 - 10:30Coffee/Tea Break11th Floor Collaborative Space
10:30 - 11:30Structure-function modeling of proton exchange membranes over several length scalesS. J. Paddison, University of Tennessee11th Floor Lecture Hall
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11:30 - 1:30Break for Lunch
1:30 - 2:30Continuum Models of Amphiphilic NetworksKeith Promislow, Michigan State University11th Floor Lecture Hall
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2:30 - 3:00Coffee/Tea Break11th Floor Collaborative Space
3:00 - 4:00Coarse Grained Molecular Simulations of Lipid Self-AssemblyWataru Shinoda, National Institute of Advanced Industrial Science and Technology (AIST)11th Floor Lecture Hall
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4:30 - 5:30Discussion Session11th Floor Lecture Hall

WednesdayAugust 8, 2012
TimeDescriptionSpeakerLocationAbstractsSlides
9:00 - 10:00A multiscale approach to characterize macromolecular dynamics and functionsCecilia Clementi, Rice University11th Floor Lecture Hall
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10:00 - 10:30Coffee/Tea Break11th Floor Collaborative Space
10:30 - 11:30Solid-liquid interface free energies extracted from the reweighted path ensembleJutta Rogal, ICAMS, Ruhr University Bochum, Germany11th Floor Lecture Hall
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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 SimulationsRaffaello Potestio, Max Planck Institute for Polymer Research11th Floor Lecture Hall
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2:30 - 3:00Coffee/Tea Break11th Floor Collaborative Space
3:00 - 4:00Field-Theoretic Simulations of Bicontinuous Microemulsions in Polymer BlendsKris T. Delaney, Materials Research Laboratory, University of California, Santa Barbara11th Floor Lecture Hall
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4:30 - 5:30Junior TalksNicolas 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

ThursdayAugust 9, 2012
TimeDescriptionSpeakerLocationAbstractsSlides
9:00 - 10:00TBAAndrew 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 FieldsQiang (David) Wang, Colorado State University11th Floor Lecture Hall
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11:30 - 1:30Break for Lunch
1:30 - 2:30Discovering Complex Ordered Phases of Block CopolymersAn-Chang Shi, McMaster University11th Floor Lecture Hall
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2:30 - 3:00Coffee/Tea Break11th Floor Collaborative Space
3:00 - 4:00Molecular Simulation Methods to Advance Micellar Drug DeliverySharon Loverde, University of Pennsylvania11th Floor Lecture Hall
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FridayAugust 10, 2012
TimeDescriptionSpeakerLocationAbstractsSlides
9:00 - 10:00Polyelectrolyte gels- anisotropy and phase transitionsCarme Calderer, University of Minnesota11th Floor Lecture Hall
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10:00 - 10:05Survey Distribution 11th Floor Lecture Hall
10:05 - 10:30Coffee/Tea Break11th Floor Collaborative Space
10:30 - 11:30Mixed temperature and replica exchange molecular dynamicsJianfeng Lu, Duke University11th Floor Lecture Hall
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11:30 - 1:30Break for Lunch
1:30 - 2:30TBAZhengfu 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 RNAsGiovanni Bussi, SISSA11th Floor Lecture Hall
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3:30 - 3:45Coffee/Tea Break11th Floor Collaborative Space
3:45 - 4:15Concluding Discussion11th Floor Lecture Hall

TimeDescriptionSpeakerLocationAbstractsSlides