Meetings & Events

 

2015 MRS Fall Meeting Logo2015 MRS Fall Meeting & Exhibit

November 29-December 4, 2015 | Boston
Meeting Chairs: T. John Balk, Ram Devanathan, George G. Malliaras, Larry A. Nagahara, Luisa Torsi

Symposium WW : Modeling and Theory-Driven Design of Soft Materials

2015-11-30   Show All Abstracts

Symposium Organizers

Meenakshi Dutt, Rutgers, The State University of New Jersey
Hendrik Heinz, University of Colorado-Boulder
Tiffany Walsh, Deakin University
Yaroslava Yingling, North Carolina State University

Symposium Support

Air Force Office of Scientific Research
Army Research Office
National Science Foundation
WW2: Colloidal Systems
Session Chairs
Yaroslava Yingling
Meenakshi Dutt
Monday PM, November 30, 2015
Sheraton, 2nd Floor, Back Bay C

2:30 AM - *WW2.01
Digital Alchemy for Materials Design

Sharon C. Glotzer 1

1Univ of Michigan Ann Arbor United States

Show Abstract

3:00 AM - WW2.02
Role of Ligand Dynamics in Structural Stability and Pressure Behavior of Supercrystals Self-Assembled from Crystalline Nanoparticles

Badri Narayanan 1 Sanket A Deshmukh 1 Ganesh Kamath 2 Elena Shevchenko 1 Subramanian Sankaranarayanan 1

1Argonne National Laboratory Lemont United States2University of Missouri Columbia United States

Show Abstract

3:15 AM - WW2.03
Structure of Nanocluster Au24(SCys-CysS)8 Identified by Theoretical and Experimental Studies

Lina Zhao 1

1Chinese Academic Sciences Beijing China

Show Abstract

3:30 AM - *WW2.04
Interactions, Aggregation and Self-Assembly of Distributions of Colloids

George Opletal 1 Lin Lai 1 Amanda Susan Barnard 1

1CSIRO Parkville VIC Australia

Show Abstract

4:00 AM -
Break

4:30 AM - *WW2.05
Entropic Control over Nanoscale Colloidal Crystals

Nathan A. Mahynski 1 Sanat Kumar 2 Athanassios Panagiotopoulos 1

1Princeton University Princeton United States2Columbia University New York United States

Show Abstract

5:00 AM - WW2.06
Pressure Measurement in Large Simulations of Hard Colloids

Michael Eric Irrgang 1 Michael Engel 1 Joshua A Anderson 1 Sharon Glotzer 1

1University of Michigan Ann Arbor Ann Arbor United States

Show Abstract

5:15 AM - WW2.07
Fundamental Thermodynamic Models for Self and Directed Assembly of Small Ensembles of Colloidal Particles

Raghuram Thyagarajan 1 Dimitrios Maroudas 1 David Ford 1

1Univ of Massachusetts-Amherst Amherst United States

Show Abstract

5:30 AM - WW2.08
Tunable Long Range Forces Mediated by Self-Propelled Colloidal Hard Spheres

Ran Ni 1 Martien Cohen Stuart 2 Peter Bolhuis 1

1University of Amsterdam Amsterdam Netherlands2Wageningen University Wageningen Netherlands

Show Abstract

5:45 AM - WW2.09
Shape Allophiles Improve Entropic Assembly

Eric Harper 1 Ryan L. Marson 1 Joshua A Anderson 1 Greg van Anders 1 Sharon Glotzer 1

1University of Michigan Ann Arbor United States

Show Abstract

WW1: Bioinspired Materials
Session Chairs
Yaroslava Yingling
Meenakshi Dutt
Monday AM, November 30, 2015
Sheraton, 2nd Floor, Back Bay C

9:30 AM - *WW1.01
Revealing Molecular Features that Modulate Mesoscale Biomolecular Phenomena

Gregory Voth 1

1University of Chicago Chicago United States

Show Abstract

10:00 AM - WW1.02
Modeling of Morphological Versatility in Self-Assembly of Val-Ala and Ala-Val Dipeptides

Elif Candas 1 Gizem Gokce 1 Busra Demir 3 Gokhan Demirel 2 Ersin Emre Oren 1

1TOBB University of Economics and Technology Ankara Turkey2Gazi University Ankara Turkey3TOBB University of Economics and Technology Ankara Turkey

Show Abstract

10:15 AM - WW1.03
Computational Design of Soft Materials via Coupling of Particle Dynamics and Continuum Approaches

Xiang Yu 1 Fikret Aydin 1 Leebyn Chong 1 Meenakshi Dutt 1

1Rutgers University Piscataway United States

Show Abstract

10:30 AM - WW1.04
Secondary Structure Transition and Critical Stress during the Assembly of Spider Silk Fibers

Tristan Giesa 1 Carole Celia Perry 2 Markus Buehler 1

1MIT Cambridge United States2Nottingham Trent University Nottingham United Kingdom

Show Abstract

10:45 AM - WW1.05
Chain and Fibrous Network Formation in Magnetorheological Suspensions

Colin Reynolds 1 David Robinson 1 Valeriy Titarenko 2 Michael Juniper 1 Mark Wilson 1 Dirk Aarts 1 William Sampson 2 Roel Dullens 1

1University of Oxford Oxford United Kingdom2University of Manchester Manchester United Kingdom

Show Abstract

11:00 AM -
Break

11:30 AM - *WW1.06
Molecular Simulation Analysis of Nanoparticle-Biomolecule Interactions: Challenges and Developments

Qiang Cui 1

1UW-Madison Madison United States

Show Abstract

12:00 PM - WW1.07
Exploring Conformational Changes of Nucleic Acids upon Binding to Histone-Mimic Nanoparticles Using All-Atom Simulation

Jessica Nash 1 Abhishek Singh 1 Nan K. Li 1 Yaroslava Yingling 1

1North Carolina State University Chapel Hill United States

Show Abstract

12:15 PM - WW1.08
Atomistic Modeling of Biologically Active Nanoparticles and Nanomedicines

Petr Kral 1

1University of Illinois at Chicago Chicago United States

Show Abstract

12:30 PM - WW1.09
Pathway for Insertion of Amphiphilic Nanoparticles into Lipid Bilayers from Atomistic Molecular Dynamics Simulations

Reid Van Lehn 1 Alfredo Alexander-Katz 2

1California Institute of Technology Pasadena United States2Massachusetts Institute of Technology Cambridge United States

Show Abstract

12:45 PM - WW1.10
Conformational Behavior of Peptide Binding to Amorphous Calcium Phosphate Nanoparticle

Weilong Zhao 1 Chen Ling 1 Ziqiu Wang 1 Zhijun Xu 1 Nita Sahai 1 2 3

1University of Akron Akron United States2University of Akron Akron United States3University of Akron Akron United States

Show Abstract

2015-12-01   Show All Abstracts

Symposium Organizers

Meenakshi Dutt, Rutgers, The State University of New Jersey
Hendrik Heinz, University of Colorado-Boulder
Tiffany Walsh, Deakin University
Yaroslava Yingling, North Carolina State University

Symposium Support

Air Force Office of Scientific Research
Army Research Office
National Science Foundation
WW4: Polymeric Materials II
Session Chairs
Tiffany Walsh
Hendrik Heinz
Tuesday PM, December 01, 2015
Sheraton, 2nd Floor, Back Bay C

2:30 AM - *WW4.01
New Tools for Predicting Soft Matter Behaviour: From Mobility to Miscibility

Jane Lipson 1

1Dartmouth College Hanover United States

Show Abstract

3:00 AM - WW4.02
Using Self-Consistent Field Theory with X-Ray Scattering for the Optimal Design of Block Copolymer Directed Self-Assembly Templates

Adam Floyd Hannon 1 Daniel F Sunday 1 Donald Windover 1 Christopher D. Liman 1 Gurdaman Khaira 2 Juan de Pablo 2 R. Joseph Kline 1

1National Institute of Standards and Technology Gaithersburg United States2University of Chicago Chicago United States

Show Abstract

3:15 AM - WW4.03
Polymer-Based Transparency-Switching Materials: Optical and Kinetic Aspects

Harry Apostoleris 1 Marco Stefancich 2 Monica Cozzolino 3 Carlo Maragliano 1 Maria Vittoria Diamanti 3 Alfredo Alexander-Katz 4 Matteo Chiesa 1

1Masdar Inst of Samp;T Abu Dhabi United Arab Emirates2National Research Council Parma Italy3Milan Polytechnic Milan Italy4Massachusetts Institute of Technology Cambridge United States

Show Abstract

3:30 AM - WW4.04
Pattern Recognition, Quantification, and Analysis Using Shapelets for Nanoscale Self-Assembly Imaging

Robert Suderman 2 Daniel Lizotte 1 Nasser Mohieddin Abukhdeir 3

1University of Western Ontario London Canada2University of Waterloo Waterloo Canada3University of Waterloo Waterloo Canada

Show Abstract

3:45 AM - WW4.05
Nucleation and Growth of Cavities in Gels

Robert Foldes 1 Maria-Carme Calderer 1

1Univ of Minnesota Twin Cities Minneapolis United States

Show Abstract

4:00 AM -
Break

4:30 AM - *WW4.06
Pennies of Innovation Billions of Times

Bruce P Murch 1 Russell Devane 1 David Eike 1 Gabriela Schaefer 1 Sumanth Jamadagni 1 Peter Koenig 1

1Procter and Gamble Cincinnati United States

Show Abstract

5:00 AM - WW4.07
Phase Separation of Polymer Mixtures upon Solvent Evaporation

Charley Schaefer 2 1 Jasper Michels 3 Paul van der Schoot 1

1University of Technology Eindhoven Eindhoven Netherlands2Dutch Polymer Institute Eindhoven Netherlands3Max Planck Institute for Polymer Research Mainz Germany

Show Abstract

5:15 AM - WW4.08
Charge Percolation Networks in Molecular and Polymeric Aggregates

Nicholas Jackson 1 Lin Chen 1 Mark A. Ratner 1

1Northwestern University Evanston United States

Show Abstract

5:30 AM - WW4.09
Multiply Intergrown Network Phases: New Morphologies in Soft Materials with Potential as Photonic Materials

Gerd Elmar Schroeder-Turk 1 Michael G Fischer 2 Stephen Hyde 3 Liliana de Campo 4 Jacob Judas Kain Kirkensgaard 5 Matthias Saba 6

1Murdoch University Murdoch Australia2Adolphe Merkle Institute Fribourg Switzerland3The Australian National University Canberra Australia4Australian Nuclear Science and Technology Organisation Sydney Australia5Copenhagen University Copenhagen Denmark6Imperial College London United Kingdom

Show Abstract

5:45 AM - WW4.10
Effective Elasticity of Composite Fibrous Networks

Ehsan Ban 1 Catalin R. Picu 1

1Rensselaer Polytechnic Inst Troy United States

Show Abstract

WW3: Polymeric Materials I
Session Chairs
Tiffany Walsh
Hendrik Heinz
Tuesday AM, December 01, 2015
Sheraton, 2nd Floor, Back Bay C

9:30 AM - *WW3.01
Designing Block Copolymers for Nanolithography Using Mesoscale Modeling

Valeriy V. Ginzburg 1

1Dow Chemical Co Midland United States

Show Abstract

10:00 AM - WW3.02
Perpendicular Orientation of High Interaction Parameter Block Copolymer Microdomains in Trenches

Wubin Bai 1 Karim Gadelrab 1 Alfredo Alexander-Katz 1 Caroline A Ross 1

1MIT Cambridge United States

Show Abstract

10:15 AM - WW3.03
Conformation of Block Copolymer Self-Assembly to a Modulated Substrate

Karim Raafat Gadelrab 1 Sam Nicaise 2 Amir Tavakkoli 2 Caroline A Ross 1 Karl Berggren 2 Alfredo Alexander-Katz 1

1MIT Cambridge United States2MIT Cambridge United States

Show Abstract

10:30 AM - WW3.04
Coarse-Grained Models for Self-Assembly of ABA Triblock Copolymers Using Dissipative Particle Dynamics

Fikret Aydin 1 Xiaolei Chu 1 Geetartha Uppaladadium 1 David Devore 3 Ritu Goyal 2 Zheng Zhang 2 Joachim Kohn 2 Meenakshi Dutt 1

1Rutgers Univ Piscataway United States2New Jersey Center for Biomaterials Piscatway United States3Rutgers Univ Piscataway United States

Show Abstract

10:45 AM - WW3.05
Facile Modeling and Simulation of the Self-Assembly of Polyelectrolyte Block Copolymers

Nan K. Li 1 William H. Fuss 1 Yaroslava G. Yingling 1

1North Carolina State Univ Raleigh United States

Show Abstract

11:00 AM -
Break

11:30 AM - *WW3.06
Molecular Modeling of Bioconjugated PEG-Based Hydrogels Using a Three-Level Multiscale Approach

Robert A. Latour 1 Xianfeng Li 1

1Clemson Univ Clemson United States

Show Abstract

12:00 PM - WW3.07
Using Dissipative Particle Dynamics to Examine Micromechanics of Hydrogels near Volume Phase Transition

Svetoslav Nikolov 1 Alberto Fernandez-Nieves 1 Alexander Alexeev 1

1Georgia Institute of Technology Atlanta United States

Show Abstract

12:15 PM - WW3.08
The Bijel: Do the Experiments Agree with the Model?

Paul Clegg 1

1Univ of Edinburgh Edinburgh United Kingdom

Show Abstract

12:30 PM - WW3.09
Mesoscale Simulations of Bijel and Trijel Systems Confined to Thin Films

Joseph Carmack 1

1Univ of Arkansas Fayetteville United States

Show Abstract

2015-12-02   Show All Abstracts

Symposium Organizers

Meenakshi Dutt, Rutgers, The State University of New Jersey
Hendrik Heinz, University of Colorado-Boulder
Tiffany Walsh, Deakin University
Yaroslava Yingling, North Carolina State University

Symposium Support

Air Force Office of Scientific Research
Army Research Office
National Science Foundation
WW6: Self-Assembly and Nucleation
Session Chairs
Yaroslava Yingling
Hendrik Heinz
Wednesday PM, December 02, 2015
Sheraton, 2nd Floor, Back Bay C

2:30 AM - *WW6.01
Modeling the Self-Assembly of DNA- and Peptide-Based Plasmonic Material

George C. Schatz 1

1Northwestern Univ Evanston United States

Show Abstract

3:00 AM - WW6.02
DNAmdash;Aptamer Interactions with Aqueous Gold Interfaces: Influences of Temperature, Interfacial Shape, and Presence of Citrate on Structure Disorder.

Kurt Laurence Murray Drew 1 Zak Elliot Hughes 1 J. Pablo Palafox-Hernandez 1 Tiffany Walsh 1

1Deakin University Geelong Australia

Show Abstract

3:15 AM - WW6.03
Designing a Soft Self-Propelling Bi-Layered Micro-Swimmer

Alexander Alexeev 1 Svetoslav Nikolov 1 Peter Yeh 1

1Georgia Institute of Technology Atlanta United States

Show Abstract

3:30 AM -
Break

4:30 AM - *WW6.04
A Structural Approach to Modeling Disordered Solids

Efthimios Kaxiras 1 Ekin Dogus Cubuk 1 Andrea Liu 2 Samuel Schoenholz 2

1Harvard Univ Cambridge United States2UPenn Philadelphia United States

Show Abstract

5:00 AM - WW6.05
Meso-Scale Modeling of Self-Assembly of Metal Nanoparticles into Janus-Like Membranes

Sanket A Deshmukh 1 Ganesh Kamath 2 Xiao-Min Lin 1 Subramanian Sankaranarayanan 1

1Argonne National Laboratory Lemont United States2University of Missouri Columbia United States

Show Abstract

5:15 AM - WW6.06
Self-Assembly and Mechanical Response of Patchy Rods

Navid Kazem 1 Carmel Majidi 2 Craig Maloney 3

1Carnegie Mellon University Pittsburgh United States2Carnegie Mellon University Pittsburgh United States3Northeastern University Boston United States

Show Abstract

5:30 AM - WW6.07
Computation of Equilibrium Morphology and Structure in Small Colloidal Crystals

Ray Mohan Sehgal 1 Dimitrios Maroudas 1

1Univ of Massachusetts-Amherst Amherst United States

Show Abstract

WW7: Poster Session: Frontiers in Computational Soft Matter
Session Chairs
Wednesday PM, December 02, 2015
Hynes, Level 1, Hall B

9:00 AM - WW7.02
A Molecular Dynamics Study on the Influence of Hydration on Copolyeseter Adhesion with Soda-Lime Glass

Ben Hanson 1 John Hofmann 2 Melissa Pasquinelli 1

1North Carolina State University Raleigh United States2Eastman Chemical Kingsport United States

Show Abstract

9:00 AM - WW7.03
Multiscale Modeling of Small Molecule Organic Solar Cells

Cheng-Kuang Lee 1 Chun-Wei Pao 1

1Academia Sinica Taipei Taiwan

Show Abstract

9:00 AM - WW7.04
The Effect of Charge Ratio and Salt Concentration on Self-Assembling Polyelectrolyte Triblock Hydrogel Morphology

William Hayden Fuss 1 Nan K. Li 1 Yaroslava Yingling 1

1North Carolina State University Raleigh United States

Show Abstract

9:00 AM - WW7.05
Computational Nano-Origami of Materials

Sanket A Deshmukh 1 Subramanian Sankaranarayanan 1

1Argonne National Laboratory Lemont United States

Show Abstract

9:00 AM - WW7.06
Identifying and Rationalizing the Morphological, and Structural of beta;-Ag2MoO4 Microcrystals, and the Formation Process of Ag Nanoparticles on Their Surfaces: Combining Experimental Data and First-Principles Calculations

Luis Presley Serejo dos Santos 1 Maria Tereza Fabbro 1 Carla Saliby 1 Juan Andres 1 Elson Longo 1

1Federal University of Satilde;o Carlos Satilde;o Carlos Brazil

Show Abstract

9:00 AM - WW7.07
Finite Element Analysis of Thermal and Electrical Effects in Flexible Sensors with Barrier Coatings

Nandhinee Radha Shanmugam 1 Anjan Panneer Selvam 1 Rajeshwari Taruvai Kalyana Kumar 1 Vikramshankar Kamakoti 1 Shalini Prasad 1

1Univ of Texas-Dallas Richardson United States

Show Abstract

9:00 AM - WW7.09
The Role of Halide Ions in the Anisotropic Growth of Gold Nanoparticles: A Microscopic, Atomistic Perspective

Santosh Kumar Meena 1 Andreas Henkel 2 Sirin Celiksoy 2 Carsten Soennichsen 2 Marialore Sulpizi 1

1Johannes Gutenberg University Mainz Germany2Johannes Gutenberg University Mainz Germany

Show Abstract

9:00 AM - WW7.10
Monolayer-Induced Calcium Phosphate Nucleation: A Molecular Dynamics Study

Zhijun Xu 1 Weilong Zhao 1 Ziqiu Wang 1 Nita Sahai 1

1The University of Akron Akron United States

Show Abstract

9:00 AM - WW7.11
Self-Assembly of Polyelectrolyte Block Copolymers Using Dissipative Particle Dynamics with an Implicit Solvent Ionic Strength Method

Nan K. Li 1 William H. Fuss 1 Yaroslava G. Yingling 1

1North Carolina State Univ Raleigh United States

Show Abstract

9:00 AM - WW7.12
Properties of Plasticized PVC Accessed via All-Atom Molecular Dynamics Simulations

Albert Kwansa 1 Yaroslava Yingling 1

1North Carolina State University Raleigh United States

Show Abstract

9:00 AM - WW7.13
C60 Fullerene and Derivatives in Aromatic Solvents: Solvation Shell Structure and Predicting Solubility

James S. Peerless 1 Hunt Bowers 1 Albert Kwansa 1 Yaroslava Yingling 1

1North Carolina State University Raleigh United States

Show Abstract

9:00 AM - WW7.14
Interactions between Polyethylene Glycol and Proteins Investigated Using Molecular Dynamics Simulations

Jiajia Zhou 1 Friederike Schmid 1 Giovanni Settanni 1 2

1Johannes Gutenberg University Mainz Mainz Germany2Max-Planck Graduate Center with the University of Mainz Mainz Germany

Show Abstract

9:00 AM - WW7.15
Electronic Interfacial Features in P-Type Dye Sensitized Photocathode: Ab Initio Design of Anchoring Groups that Maximize Dye-Electrode Hole Injection Driving Force

Michele Pavone 1 Giovanna D'Angelo 1 Ana Belen Munoz-Garcia 1

1Universitagrave; di Napoli Federico II Naples Italy

Show Abstract

9:00 AM - WW7.16
Dissipative Particle Dynamics Simulations of Polymer-Based Composites with Slip-Springs Approach

Kosuke Ohata 1 Kenta Chaki 1 Hiroya Nitta 1 Taku Ozawa 1

1JSOL Corporation Chuo-ku Japan

Show Abstract

9:00 AM - WW7.17
A Computational Study toward the Rational Design of Protein Imprinting

Jianfa Chen 1 Desinghu Balamurugan 1 Zhen Yang 1 Dong Cai 1

1University of Houston Houston United States

Show Abstract

9:00 AM - WW7.18
Enabling Large-Scale Tensile Simulations of Semi-Crystalline Polymers with Coarse-Grained Potentials

Brian Koo 1 Sriraj Srinivasan 1

1Arkema King of Prussia United States

Show Abstract

9:00 AM - WW7.19
Investigating the Formation of Polymer-Coated Drug Nanoparticles through Molecular Dynamics Simulations

Ioanna-Danai Styliari 1 Andrew Theophilus 2 Cameron Alexander 1 Martin Garnett 1 Charles Laughton 1

1University of Nottingham Nottingham United Kingdom2GlaxoSmithKline Stevenage United Kingdom

Show Abstract

9:00 AM - WW7.20
Modeling Photochemistry of Chromophore-Linked Photoactive Energetic Materials

Tammie Nelson 1 Josiah Bjorgaard 1 Sergei A. Tretiak 1 Jason Scharff 1

1Los Alamos National Laboratory Los Alamos United States

Show Abstract

9:00 AM - WW7.23
Temperature Dependent Structural, Elastic, and Polar Properties of Ferroelectric Polyvinylidene Fluoride (PVDF) and Trifluoroethylene (TrFE) Copolymers

Fu-Chang Sun 2 Avinash M Dongare 1 Alexandru D Asandei 3 S. Pamir Alpay 1 2 Serge Nakhmanson 1 2

1University of Connecticut Storrs United States2University of Connecticut Storrs United States3University of Connecticut Storrs United States

Show Abstract