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Symposium CM3 : Computer-Based Modeling and Experiment for the Design of Soft Materials

2017-04-18   Show All Abstracts

Symposium Organizers

Peter Coveney, University College London
Valeriy Ginzburg, Dow Chemical Company
Olga Kuksenok, Clemson Univ
Veena Tikare, Sandia National Laboratories

Symposium Support

Clemson University, Department of Materials Science and Engineering
The Dow Chemical Company
Goodyear Tire and Rubber Company
PPG Industries, Inc.
Sandia National Laboratories
CM3.1: Gels, Biopolymers and Active Matter
Session Chairs
Peter Coveney
Russell Thompson
Tuesday AM, April 18, 2017
PCC North, 100 Level, Room 127 A

10:30 AM - *CM3.1.01
Surface-Bound Enzymatic Reactions Organize Microcapsules and Protocells in Solution

Anna Balazs 1 , Oleg Shklyaev 1 , Henry Shum 1 , Ayusman Sen 2
1 , University of Pittsburgh, Pittsburgh, Pennsylvania, United States, 2 , The Pennsylvania State University, University Park, Pennsylvania, United States

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11:00 AM - CM3.1.02
Magnonics in Hydrogels—Modeling Magnetomechanical Effects in GHz Frequency Range

Oksana Savchak 1 , Yao Xiong 1 , Tyler Morrison 2 , Konstantin Kornev 1 , Olga Kuksenok 1
1 , Clemson University, Clemson, South Carolina, United States, 2 , University of Tulsa, Tulsa, Oklahoma, United States

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11:15 AM - *CM3.1.03
Mesoscale Modelling of Active Matter

Julia Yeomans 1
1 , University of Oxford, Oxford United Kingdom

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11:45 AM - CM3.1.04
Understanding Micromechanics of Stimuli-Sensitive Microgels Using Dissipative Particle Dynamics

Alexander Alexeev 1 , Svetoslav Nikolov 1 , Alberto Fernandez-Nieves 1
1 , Georgia Institute of Technology, Atlanta, Georgia, United States

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CM3.2: Polymers for Water, Energy and Separations—Membranes, Porous Materials and Foams
Session Chairs
Alexander Alexeev
Olga Kuksenok
Tuesday PM, April 18, 2017
PCC North, 100 Level, Room 127 A

1:30 PM - *CM3.2.01
From Toy Models to Materials Models—Integrating Experiment-Specific Morphologies in Mesoscale Simulations of Porous Media

Ulf Schiller 1
1 , Clemson University, Clemson, South Carolina, United States

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2:00 PM - CM3.2.02
Development of Laminar Graphene Oxide Water Separation Membrane Using Computer Simulation and Experiment

Ram Devanathan 1 , Yongsoon Shin 1 , Leonard Fifield 1 , Tiffany Kaspar 1 , Jian Liu 1 , David Gotthold 1
1 , Pacific Northwest National Laboratory, Richland, Washington, United States

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2:15 PM - *CM3.2.03
Developing New Nanoporous Materials for Practical Applications Using Computational Modeling—How Close is the Dream to Reality?

David Sholl 1
1 , Georgia Institute of Technology, Atlanta, Georgia, United States

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2:45 PM -
BREAK

3:15 PM - *CM3.2.04
Self-Assembly and Transport in Polyelectrolyte Membranes

Alexander Neimark 1 , Ming-Tsung Lee 1 , Aleksey Vishnyakov 1
1 , Rutgers University, Piscataway, New Jersey, United States

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3:45 PM - CM3.2.05
A Predictive Equation of State for Solubilities—Nanocellular Polymeric Foams and Hydrogen Storage Applications

Russell Thompson 1 , Chul Park 2 , Kier von Konigslow 1
1 Physics and Astronomy, University of Waterloo, Waterloo, Ontario, Canada, 2 Mechanical Engineering, University of Toronto, Toronto, Ontario, Canada

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4:00 PM - CM3.2.06
Simple Coarse-Grained Modeling of Regioregularity Controlled P3HT Molecules

YongJoo Kim 1 , Hyeong Jun Kim 1 , Jin-Seong Kim 1 , Yeon Sik Jung 1 , Bumjoon Kim 1
1 , KAIST, Daejeon Korea (the Republic of)

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4:15 PM - CM3.2.07
Coarse-Grained Forcefield for Mesoscale Interface Morphology Design in Polymer Solar Cells

Meilin Li 1 2 , Stefan Adams 1
1 Materials Science and Engineering, National University of Singapore, Singapore Singapore, 2 , Solar Energy Research Institute of Singapore, Singapore Singapore

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4:30 PM - CM3.2.08
Multiscale Modeling of Carbon Nanotube Bundle Agglomeration inside a Gas Phase Pyrolysis Reactor

Guangfeng Hou 1 , Vianessa Ng 1 , Chenhao Xu 1 , Lu Zhang 1 , Vesselin Shanov 1 , David Mast 1 , Mark Schulz 1 , Yijun Liu 1
1 , University of Cincinnati, Cincinnati, Ohio, United States

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4:45 PM - CM3.2.09
Effect of pH on the Interfacial Properties of Silicate Glasses

Ross Stewart 1 , Hendrik Heinz 2 , Sushmit Goyal 1 , Sung-Hoon Lee 1 , Aravind Rammohan 1 , John C. Mauro 1
1 , Corning Inc., Painted Post, New York, United States, 2 Chemical Engineering, University of Colorado, Boulder, Colorado, United States

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2017-04-19   Show All Abstracts

Symposium Organizers

Peter Coveney, University College London
Valeriy Ginzburg, Dow Chemical Company
Olga Kuksenok, Clemson Univ
Veena Tikare, Sandia National Laboratories

Symposium Support

Clemson University, Department of Materials Science and Engineering
The Dow Chemical Company
Goodyear Tire and Rubber Company
PPG Industries, Inc.
Sandia National Laboratories
CM3.3/CM7.2: Joint Session: Accelerating Materials Discovery and Design with Computing
Session Chairs
Alexander Alexeev
Veena Tikare
Wednesday AM, April 19, 2017
PCC North, 100 Level, Room 124 B

8:00 AM - *CM3.3.01/CM7.2.01
NIST—The Materials Genome Initiative, and Computation

James Warren 1
1 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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8:30 AM - CM3.3.02/CM7.2.02
Intelligently Navigating Parameter Space with Machine Learning

Matthew Spellings 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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8:45 AM - CM3.3.03/CM7.2.03
Materials Data Management with Signac

Carl Simon Adorf 1 , Paul Dodd 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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9:00 AM - CM3.3.04/CM7.2.04
Digital Alchemy—An Inverse Approach to Mesoscale Soft Materials Design

Greg van Anders 1 , Paul Dodd 1 , Yina Geng 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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9:15 AM - CM3.3.05/CM7.2.05
Pressure-Induced Phase Transitions in Shape Space

Rose Cersonsky 1 , Greg van Anders 1 , Paul Dodd 1 , Sharon Glotzer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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9:30 AM - CM3.3.06/CM7.2.06
Determining Molecular Orientation via Physics Based Polymer Models with Polarized X-Ray Scattering

Adam Hannon 1 2 , Daniel Sunday 1 , Donald Windover 1 , Christopher Liman 1 , Alec Bowen 3 , Gurdaman Khaira 4 , Juan de Pablo 3 , Dean DeLongchamp 1 , R. Kline 1
1 , NIST, Gaithersburg, Maryland, United States, 2 , Georgetown University, Washington, District of Columbia, United States, 3 , University of Chicago, Chicago, Illinois, United States, 4 , Mentor Graphics, Wilsonville, Oregon, United States

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9:45 AM -
BREAK

10:15 AM - *CM3.3.07/CM7.2.07
Evolutionary Structure Prediction from Complex Crystals to Defects

Qiang Zhu 1
1 , University of Nevada, Las Vegas, Las Vegas, Nevada, United States

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10:45 AM - CM3.3.08/CM7.2.08
Large-Scale Molecular Dynamics Simulation on Fracture Properties of Ni Anode for Highly Durable Solid Oxide Fuel Cell

Jingxiang Xu 1 , Yuji Higuchi 1 , Nobuki Ozawa 1 , Momoji Kubo 1
1 , Institute for Materials Research, Tohoku University, Sendai Japan

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11:00 AM - CM3.3.09/CM7.2.09
Integrated Imaging and Simulation to Investigate Lattice Deformations in Externally Stimulated Nanocrystals

Kiran Sasikumar 1 , Mathew Cherukara 1 , Thomas Peterka 1 , Ross Harder 1 , Subramanian Sankaranarayanan 1
1 , Argonne National Laboratory, Lemont, Illinois, United States

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11:15 AM - CM3.3.10/CM7.2.10
DFT Applied to Transition Metals and Binaries—Developing the V/DM-17 Test Set

Elizabeth Decolvenaere 1 , Ann Mattsson 2
1 , University of California, Santa Barbara, Santa Barbara, California, United States, 2 Multiscale Computational Materials Methods, Sandia National Laboratories, Albuquerque, New Mexico, United States

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11:30 AM - CM3.3.11/CM7.2.11
Development of Crystal Structure Prediction Method for Magnet Materials

Tomoki Yamashita 1 2 , Hiori Kino 1 , Takashi Miyake 3 1 , Koji Tsuda 4 1 , Tamio Oguchi 2 1
1 , National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, Japan, 2 , Osaka University, Ibaraki, Osaka, Japan, 3 , National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki, Japan, 4 , The University of Tokyo, Kashiwa, Chiba, Japan

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CM3.4: Industrial Applications of Polymer Modeling I
Session Chairs
Valeriy Ginzburg
Russell Thompson
Wednesday PM, April 19, 2017
PCC North, 100 Level, Room 127 A

1:30 PM - *CM3.4.01
Towards Accelerated Materials Discovery and Design

Turab Lookman 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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2:00 PM - *CM3.4.02
Multiscale by Focusing on Bridging between Established Fields and Codes

Ann Mattsson 1
1 , Sandia National Laboratories, Albuquerque, New Mexico, United States

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2:30 PM -
BREAK

3:30 PM - *CM3.4.03
Stimuli Interactive Materials: Making Materials Locomote

Benjamin Treml 1 2 , Ruel McKenzie 2 , David Wang 1 2 , Andrew Gillman 1 2 , Michael Kuhn 1 2 , Phil Buskohl 2 , Loon-Seng Tan 2 , Richard Vaia 2
1 , UES, Dayton, Ohio, United States, 2 , Air Force Research Laboratory, Dayton, Ohio, United States

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4:00 PM - CM3.4.04
Characterizing the Fundamental Adhesion of Polyimide on Crystalline and Glassy Silica Surfaces—A Molecular Dynamics Study

Sushmit Goyal 1 , Hyunhang Park 1 , Sung-Hoon Lee 1 , Elisabeth Savoy 1 , Mathew McKenzie 1 , Aravind Rammohan 1 , John C. Mauro 1 , Hyunbin Kim 1 , Kyoungmin Min 2 , Eunseog Cho 2 , Ross Stewart 1
1 , Corning Inc, Painted Post, New York, United States, 2 , Samsung Inc., Seoul Korea (the Republic of)

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4:15 PM - CM3.4.05
Computational Screening and Design of Complex Structures

Julia Dshemuchadse 1 , Michael Engel 1 2 , Matthew Spellings 1 , Sharon Glotzer 1 3
1 Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan, United States, 2 Department of Chemical and Biological Engineering, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen Germany, 3 Biointerfaces Institute, University of Michigan, Ann Arbor, Michigan, United States

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4:30 PM - CM3.4.06
Calculation of Solvation Free Energies for the Predictive Design of Functional Molecular Systems

Wenkun Wu 1 , John Kieffer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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4:45 PM - CM3.4.07
Peptide Coated Gold Cluster Designed as Target Probe by Computational and Experimental Methods

Lina Zhao 1
1 , Institute of High Energy Physics, Chinese Academic Sciences, Beijing China

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CM3.5: Poster Session: Computer-Based Modelling and Experiment for the Design of Soft Materials
Session Chairs
Peter Coveney
Valeriy Ginzburg
Olga Kuksenok
Veena Tikare
Wednesday PM, April 19, 2017
Sheraton, Third Level, Phoenix Ballroom

8:00 PM - CM3.5.01
Morphological Control—A Correlation between Theoretical and Experimental Findings on Ag2CrO4 Microcrystals

Gabriela Silva 1 , Lourdes Gracia 2 , Maria Fabbro 1 , Luis Santos 1 , Hector Beltran-Mir 2 , Eloisa Cordoncillo 2 , Elson Longo 1 , Juan Adres 2
1 , Federal University of São Carlos, São Carlos Brazil, 2 , Universitat Jaume I, Castellón de la Plana Spain

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8:00 PM - CM3.5.02
The Theoretical Engineering and Experimental Synthesis of Molecularly Imprinted Polymers as More Specific Potential Platforms for Chemical Sensing

Ghada Selim 1 , Tarek Madkour 1
1 , American University in Cairo, Cairo Egypt

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8:00 PM - CM3.5.03
Modelling the Effect of Copolymer Concentration on Thermal Stability of Lysozyme-Copolymer Conjugates

Chandan Choudhury 1 , Sidong Tu 1 , Nataraja Yadavalli 2 , Nikolay Borodinov 1 , Tatiana Quinones-Ruiz 3 , Igor Lednev 3 , Igor Luzinov 1 , Sergiy Minko 2 , Olga Kuksenok 1
1 , Clemson University, Clemson, South Carolina, United States, 2 , University of Georgia, Athens, Georgia, United States, 3 , University at Albany, Albany, New York, United States

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8:00 PM - CM3.5.04
Simulative Study on Vaporization Condition of OMCTS by COMSOL for SiO2 Clean Production

Jun Ho Lee 1 , Seong Gyu Park 1 , Sung Jin An 1
1 , Kumoh National Institute of Technology, Gumi Korea (the Republic of)

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8:00 PM - CM3.5.05
Coupling Experimental Results and Computational Models to Evaluate Peptide-Surface Interactions

Kristi Singh 1 , Claretta Sullivan 1 , Zhifeng Kuang 1 , Joseph Slocik 1 , Patrick Dennis 1 , Rajesh Naik 2
1 Materials & Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson Air Force Base, Ohio, United States, 2 711th Human Performance Wing, Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio, United States

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2017-04-20   Show All Abstracts

Symposium Organizers

Peter Coveney, University College London
Valeriy Ginzburg, Dow Chemical Company
Olga Kuksenok, Clemson Univ
Veena Tikare, Sandia National Laboratories

Symposium Support

Clemson University, Department of Materials Science and Engineering
The Dow Chemical Company
Goodyear Tire and Rubber Company
PPG Industries, Inc.
Sandia National Laboratories
CM3.6: Industrial Applications of Polymer Modeling II
Session Chairs
Veena Tikare
Qiang Wang
Thursday AM, April 20, 2017
PCC North, 100 Level, Room 127 A

8:00 AM - *CM3.6.01
Atomistic and Coarse-Grained Simulations of Ion-Conducting Polymers

Amalie Frischknecht 1
1 , Sandia National Labs, Albuquerque, New Mexico, United States

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8:30 AM - CM3.6.02
Prediction of Phase Diagram in Thermoset/Thermoplastic Mixtures

Chunyu Li 1 , Alejandro Strachan 1
1 , Purdue University, West Lafayette, Indiana, United States

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8:45 AM - CM3.6.03
Advanced Understanding of Paper Coating Structure and Its Relationship to Coating Performance

Jian Yang 1 , Lanfang Li 2 , John Roper III 3 , Valeriy Ginzburg 3 , Colmar Wocke 4 , Rebecca Smith 2
1 , The Dow Chemical Company, Freeport, Texas, United States, 2 , The Dow Chemical Company, Collegeville, Pennsylvania, United States, 3 , The Dow Chemical Company, Midland, Michigan, United States, 4 , The Dow Chemical Company, Horgen Switzerland

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9:00 AM - CM3.6.04
Inelastic Neutron Scattering Analysis of Polymorphic Crystals

Bruce Hudson 1
1 , Syracuse University, Syracuse, New York, United States

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9:15 AM - CM3.6.05
Modeling Thermal Conductivity of Polymer-Ceramic Composites by Using Scanning Electron Microscopy Images as Input to Finite Element Analysis

Ellen Keene 1 , Valeriy Ginzburg 1 , Kevin Howard 1 , Kurt Koppi 1 , Xiaofei Sun 1 , W.H. Hunter Woodward 1 , Jeff Zawisza 1
1 , The Dow Chemical Company, Midland, Michigan, United States

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9:30 AM - CM3.6.06
Modeling the Dynamical Mechanical Behavior of Polyurethane Elastomers by Combining Self-Consistent Field Theory (SCFT) and Finite Element Analysis (FEA)

Valeriy Ginzburg 1 , Adam Broderick 1
1 , Dow Chemical Co, Midland, Michigan, United States

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9:45 AM -
BREAK

10:15 AM - *CM3.6.07
Computational Fluid Dynamics Modeling of Viscoelastic Droplet Breakup

Laura Dietsche 1 , Sylvie Vervoort 2
1 , The Dow Chemical Company, Midland, Michigan, United States, 2 , The Dow Chemical Company, Terneuzen Netherlands

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10:45 AM - CM3.6.08
Computing Memory Effects in Coarse-Grained Modeling Derived from the Mori-Zwanzig Formalism—Application to Polymer Melts

Zhen Li 1 , Hee Sun Lee 2 , Eric Darve 2 , George Karniadakis 1
1 , Brown University, Providence, Rhode Island, United States, 2 , Stanford University, Stanford, California, United States

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11:00 AM - CM3.6.09
Systematic and Simulation-Free Coarse Graining of Polymer Melts

Qiang Wang 1
1 , Colorado State University, Fort Collins, Colorado, United States

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11:15 AM - CM3.6.10
Modeling the Interaction of Magnetically Capped Colloidal Particles

Gemming Sibylle 1 2 , Aaron Strobel 2 , Maximilian Neumann 2 , Gabi Steinbach 1 2 , Artur Erbe 1
1 , Helmholtz-Zentrum Dresden-Rossendorf, Dresden Germany, 2 Institute of Physics, Technische Universitaet Chemnitz, Chemnitz Germany

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11:30 AM - CM3.6.11
Using Molecular Dynamics in Modeling Fluorescent Rosette Nanotubes

Arthur Gonzales III 1 , Belete Legesse 1 , Takeshi Yamazaki 2 , Hicham Fenniri 1
1 , Northeastern University, Boston, Massachusetts, United States, 2 , Vancouver Prostate Centre, Vancouver, British Columbia, Canada

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11:45 AM - CM3.6.12
Parametric Study for Dimeric Anthracene-Based Mechanophore-Embedded Thermoset Polymer Matrix Using Molecular Dynamics

Bonsung Koo 1 , Aditi Chattopadhyay 1 , Lenore Dai 1
1 , Arizona State University, Tempe, Arizona, United States

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CM3.7: Polymer-Based Composites and Nanocomposites
Session Chairs
Peter Coveney
Reid Van Lehn
Thursday PM, April 20, 2017
PCC North, 100 Level, Room 127 A

1:30 PM - *CM3.7.01
Understanding Nanoconfinement and Nanoscale Interfaces in Structural Materials

Sinan Keten 1
1 , Northwestern University, Evanston, Illinois, United States

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2:00 PM - CM3.7.02
Detailed Investigation of Interfacial Molecular Interactions for Graphene-Based Rubber Nanocomposites

Jeeno Jose 1 , Narasimhan Swaminathan 1
1 , Indian Institute of Technology Madras, Chennai India

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2:15 PM - CM3.7.03
Modeling Isolated Polymer-Grafted Nanoparticles on Surfaces—Effect of Adsorption Strength on Morphology and Dynamics

Jeffrey Ethier 1 , Lisa Hall 1
1 , Ohio State University, Columbus, Ohio, United States

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2:30 PM - *CM3.7.04
Utilizing Multiscale Modeling in Elastomer Composite Research for Tire Applications

George Papakonstantopoulos 1 , Bing Jiang 1 , Craig Burkhart 1 , Mike Poldneff 1
1 Global Materials Science, Goodyear Tire and Rubber, Akron, Ohio, United States

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3:00 PM -
BREAK

3:30 PM - CM3.7.05
An Adaptive Design Approach for Exploring the Interphase Properties in Polymer Nanocomposites

Yixing Wang 1 , Yichi Zhang 1 , He Zhao 1 , Xiaolin Li 1 , Yanhui Huang 2 , Wei Chen 1 , Linda Schadler 2 , L. Catherine Brinson 1
1 Mechanical Engineering, Northwestern University, Evanston, Illinois, United States, 2 , Rensselaer Polytechnic Institute, Troy, New York, United States

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3:45 PM - CM3.7.06
Properties and Processing of Clay-Polymer Nanocomposites Modelled Using a Multiscale Approach

James Suter 1 , Derek Groen 2 , Peter Coveney 1
1 , University College London, London United Kingdom, 2 , Brunel University London, London United Kingdom

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4:00 PM - CM3.7.07
New Insights into Graphene Exfoliation with Molecular Dynamics

Robert Sinclair 1 , Peter Coveney 1 , James Suter 1
1 , University College London, London United Kingdom

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2017-04-21   Show All Abstracts

Symposium Organizers

Peter Coveney, University College London
Valeriy Ginzburg, Dow Chemical Company
Olga Kuksenok, Clemson Univ
Veena Tikare, Sandia National Laboratories

Symposium Support

Clemson University, Department of Materials Science and Engineering
The Dow Chemical Company
Goodyear Tire and Rubber Company
PPG Industries, Inc.
Sandia National Laboratories
CM3.8: Liquid Crystals, Colloids and Granular Materials
Session Chairs
Valeriy Ginzburg
Qiang Wang
Friday AM, April 21, 2017
PCC North, 100 Level, Room 127 A

8:45 AM - CM3.8.02
Phase Transition in Plastic Crystalline Assemblies of Janus Colloids—Similarities with Isotropic-Nematic Liquid Crystals

Hossein Rezvantalab 1 , Daniel Beltran-Villegas 1 , Ronald Larson 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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9:00 AM - CM3.8.03
Design of Membrane-Embedded Amphiphilic Nanoparticles from Multiscale Simulations

Reid Van Lehn 1
1 , University of Wisconsin-Madison, Madison, Wisconsin, United States

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9:15 AM - CM3.8.04
Experimental and Computational Characterization of Wet Granular Media

Hosain Bagheri 1 , Spandana Vajrala 1 , Vishwarath Taduru 1 , Shawn White 1 , Heather Emady 1 , Hamid Marvi 1
1 , Arizona State University, Tempe, Arizona, United States

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9:30 AM - CM3.8.05
Heterogeneous Nanomechanical Properties of Type I Collagen in the Longitudinal Direction

Ming Tang 1 , YuanTong Gu 1
1 , Queensland University of Technology, Brisbane, New South Wales, Australia

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9:45 AM -
BREAK

10:15 AM - *CM3.8.06
Constructing Novel Polymorphs from Predicted Nanoclusters Taken from the Hive

Scott Woodley 1 , Alexey Sokol 1 , John Buckeridge 1 , Matthew Farrow 1 , Tomas Lazauskas 1
1 Department of Chemistry, University College London, London United Kingdom

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10:45 AM - CM3.8.07
Experimental and Computational Comparison of Granular Media Reactions

Andrew Thoesen 1 , Sierra Ramirez 1 , Erik Asphaug 2 , Hamid Marvi 1
1 SEMTE, Arizona State University, Tempe, Arizona, United States, 2 SESE, Arizona State University, Tempe, Arizona, United States

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11:00 AM - CM3.8.08
Design of Origami-Based Mechanical Instabilities to Amplify Active Material Responses

Andrew Gillman 2 , Benjamin Treml 2 , Richard Vaia 1 , Phil Buskohl 1
2 , UES, Inc, Beavercreek, Ohio, United States, 1 , Air Force Research Laboratory, Wright-Patterson Air Force Base, Ohio, United States

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11:15 AM - CM3.8.09
Diffusion of Water into Biopolymer Matrix under Different Mechanical Strain

Santhosh Mathesan 1 , Amrita Rath 1 , Pijush Ghosh 1
1 , Indian Institute of Technology Madras, Chennai India

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11:30 AM - CM3.8.10
Computational Design of Biomimetic Nanoparticles for Nucleic Acid Packaging

Jessica Nash 1 , Yaroslava Yingling 1 , Hoshin Kim 1
1 , North Carolina State University, Raleigh, North Carolina, United States

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11:45 AM - CM3.8.11
Improving Thermal Stability of Hen Egg White Lysozyme via Conjugation with Copolymer

Chandan Choudhury 1 , Sidong Tu 1 , Nataraja Yadavalli 2 , Nikolay Borodinov 1 , Tatiana Quinones-Ruiz 3 , Igor Lednev 3 , Igor Luzinov 2 , Sergiy Minko 2 , Olga Kuksenok 1
1 , Clemson University, Clemson, South Carolina, United States, 2 Department of Chemistry, University of Georgia, Athens, South Carolina, United States, 3 , University at Albany, Albany, New York, United States

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CM3.9: New Modeling Approaches on Multiple Length Scales
Session Chairs
Olga Kuksenok
Reid Van Lehn
Friday PM, April 21, 2017
PCC North, 100 Level, Room 127 A

1:30 PM - CM3.9.01
Effect of Graphene Oxidation on Structure and Dynamics of Biomolecules Using Computational Modeling

Hoshin Kim 1 , Barry Farmer 1 , Yaroslava Yingling 1
1 , North Carolina State University, Raleigh, North Carolina, United States

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1:45 PM - CM3.9.02
Incorporating Complex Reaction Mechanisms into Classical Molecular Dynamics

Jacob Gissinger 1 , Benjamin Jensen 2 , Kristopher Wise 2
1 , University of Colorado-Boulder, Boulder, Colorado, United States, 2 , NASA Langley Research Center, Hampton, Virginia, United States

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2:00 PM - *CM3.9.03
Multiscale Modelling of Nanoscale Materials and Electronic Transport

Pascal Friederich 1 2 , Velimir Meded 1 , Franz Symalla 1 , Tobias Neumann 2 , Vadim Rodin 3 , Florian von Wrochem 3 , Wolfgang Wenzel 1 2
1 , Karlsruhe Institute of Technology, Karlsruhe Germany, 2 , Nanomatch GmbH, Karlsruhe Germany, 3 , Sony Europe Ltd., Stuttgart Germany

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2:30 PM -
BREAK

3:00 PM - CM3.9.04
DFT and Force Field Study on the Effect of Ions on Structure and Side-Chain Interactions in Peptoids

Marcel Baer 1
1 , PNNL, Richland, Washington, United States

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3:15 PM - CM3.9.05
Phosphorescence from Pure Organic Bromofluorene Derivatives—Simulation and Experimental Studies

Hossein Hashemi 1 , Jaehun Jung 1 , Jinsang Kim 1 , John Kieffer 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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3:30 PM - CM3.9.08
Mesoscale Modeling of Peptide Nanotube

Leela Rakesh 1 , Sophie Bedford 2
1 Department of Mathematical Sciences, Central Michigan University, Mt Pleasant, Michigan, United States, 2 Department of Mathematics & Chemistry - Biochemistry Center for Applied Math & Computational Polymer Fluid Dynamics, Central Michigan University, Mt Pleasant, Michigan, United States

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3:45 PM - CM3.9.09
Magneto-Elastic Colloidal Membranes

Mykola Tasinkevych 1 , Pablo Vazquez-Montejo 1 , Joshua Dempster 2 , Monica Olvera de la Cruz 1 2
1 Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois, United States, 2 Department of Physics and Astronomy, Northwestern University, Evanston, Illinois, United States

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