2018 MRS Fall Meeting Home

Symposium BM03 : Multiscale Modeling of Soft Materials and Interfaces

2018-11-26   Show All Abstracts

Symposium Organizers

Meenakshi Dutt, Rutgers, The State University of New Jersey
Durba Sengupta, National Chemical Laboratory
Sanket A. Deshmukh, Virginia Tech
Igor V. Pivkin, University of Lugano

Symposium Support

National Science Foundation
Rigaku
BM03.01: Multiscale Modeling of Soft Materials and Interfaces I
Session Chairs
Sanket A. Deshmukh
Meenakshi Dutt
Monday AM, November 26, 2018
Sheraton, 2nd Floor, Back Bay B

8:00 AM - BM03.01.01
Effects of Molecules Organization on the Mechanical Properties of Wood

Kai Jin1,Markus Buehler1

Massachusetts Institute of Technology1

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8:15 AM - BM03.01.02
The Effect of Cargo Topology on Microcompartment Assembly

Farzaneh Mohajerani1,Michael Hagan1

Brandeis University1

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8:30 AM - BM03.01.03
Development of Coarse-Grained Polystyrene and Poly(acrylic acid) Models—From Monomers to Polymer

Yaxin An1,Karteek Bejagam1,Sanket A. Deshmukh1

Virginia Tech1

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8:45 AM - BM03.01.04
Understanding Polyethylene Cross Linking with Dicumyl Peroxide (DCP) via Large Scale Molecular Dynamics Simulations with ReaxFF Reactive Force Fields

Dundar Yilmaz1,Dooman Akbarian1,Adri Duin1

The Pennsylvania State University1

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9:00 AM - BM03.01.05
Modeling the Influence of Emergent Interactions Between Nascent Oligomers on the Sequences of Step-Grown Copolymers

Kateri DuBay1,Zhongmin Zhang1

University of Virginia1

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9:15 AM - BM03.01.06
Computational and Experimental Studies of Peptide: Silica Interactions

Carole Perry1,Victor Volkov1

Nottingham Trent Univ1

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9:30 AM - BM03.01.07
Predicting Viscoelasticity, Strength and Fracture for Ideal Reversible Polymer Networks

German Parada1,Xuanhe Zhao1

Massachusetts Institute of Technology1

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9:45 AM - BM03.01.08
Revisiting the Strong Stretching Theory for pH-Responsive Polyelectrolyte Brushes

Harnoor Sachar1,Siddhartha Das1

University of Maryland, College Park1

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10:00 AM -
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10:30 AM - BM03.01.09
Multiscale Modeling of Polymer at Solid and Soft Interfaces

Paola Carbone1

The University of Manchester1

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11:00 AM - BM03.01.10
Effect of Structural and Material Heterogeneity on Failure in Fibrous Materials

Sai Deogekar1,Mohammad Islam1,Catalin Picu1

Rensselaer Polytechnic Institute1

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11:15 AM - BM03.01.11
Simulating Polymers with Reactive MD—Cross-Linking, Stress/Strain, Degradation, Solvation

Fedor Goumans2,Adri van Duin1,Nick Austin2

The Pennsylvania State University1,Software for Chemistry & Materials (SCM)2

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11:30 AM - BM03.01.12
Diffusioosmotic and Thermoosmotic Transport in Nanochannels Grafted with End-Charged Polyelectrolyte Brushes—Continuum Calculations and Molecular Dynamics Simulations

Siddhartha Das1,Raja Maheedhara1,Parth Rakesh Desai1,Haoyuan Jing1,Harnoor Sachar1

University of Maryland1

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BM03.02: Multiscale Modeling of Soft Materials and Interfaces II
Session Chairs
Siddhartha Das
Sanket A. Deshmukh
Monday PM, November 26, 2018
Sheraton, 2nd Floor, Back Bay B

1:30 PM - BM03.02.01
Effect of Solvent on the Molecular Structure and Electrical Conductivity of DNA

Busra Demir1,Sumeyye Gokce1,Hashem M. Mohammad2,Sunil R. Patil3,Yuanhui Li4,Josh Hihath4,M. P. Anantram2,Ersin Emre Oren1

TOBB University of Economics and Technology1,University of Washington2,College of Engineering Pune (COEP)3,University of California Davis4

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1:45 PM - BM03.02.02
Determining the Binding Mechanisms of All 20 Natural Amino Acids to (hkl) Facets of Hydroxyapatite as a Function of pH

Sam Hoff1,Juan Liu1,Hendrik Heinz1

University of Colorado Boulder1

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2:00 PM - BM03.02.03
Elucidation of the Induced Chirality of Dansylglycine by Its Interaction with Human Serum Albumin

Aguinaldo Souza1,Izabelle Amorin Ferreira Boza1,Valdecir Ximenes1,Maurício Yoguim1,Nelson Morgon2,Ignez Caracelli3

Sao Paulo State University - UNESP1,Campinas State University2,Federal University at São Carlos3

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2:15 PM - BM03.02.04
Understanding Malaria Pathogenesis Through Coarse-Grained Computational Modeling

Sulin Zhang1,Yao Zhang2,Leann Tilley3,Ju Li4,Subra Suresh5

The Pennsylvania State University1,Northwestern University2,The University of Melbourne3,Massachusetts Institute of Technology4,Nanyang Technological University5

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2:45 PM -
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3:15 PM - BM03.02.06
Structure and Dynamics of Polymers in Ionic Liquids

Arun Yethiraj1

University of Wisconsin1

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3:45 PM - BM03.02.07
Behavior of Polyethylene Glycol in Bulk and in Water as Studied by Multi-Scale Simulations

Gokhan Kacar1

Trakya University1

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4:00 PM - BM03.02.08
Machine Learning Methods to Design Next-Generation Gas Separation Membranes

Sanat Kumar1

Columbia University1

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4:30 PM - BM03.02.09
Using Gel Actuated Smart Capsules for Particle Capture

Svetoslav Nikolov1,Alberto Fernandez-Nieves1,Alexander Alexeev1

Georgia Institute of Technology1

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BM03.03: Poster Session: Multiscale Modeling of Soft Materials and Interfaces
Session Chairs
Sanket A. Deshmukh
Meenakshi Dutt
Yang Zhang
Monday PM, November 26, 2018
Hynes, Level 1, Hall B

8:00 PM - BM03.03.01
Confinement Effect of Nanoscale Biological Systems

Nima Rahbar1,Arvand Navabi1

Worcester Polytechnic Institute1

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8:00 PM - BM03.03.02
2D Powerless Capillary Microchannel Device for Efficient Capture of Circulating Tumor Cells

Yiting Zheng1

Northeastern University1

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8:00 PM - BM03.03.03
The Effect of Microenvironment Stiffness on Oligodendrocyte Differentiation

Alexander Evenchik1

Massachusetts Institute of Technology1

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8:00 PM - BM03.03.04
Continuous Elasto-Capillary Clustering of Tilted Nano-Pillars

Sang Moon Kim1,Junsoo Kim2,Seongmin Kang3,Daeshik Kang4,Segeun Jang5,Seung Eon Moon6,Hong Nam Kim5,Hyunsik Yoon7

Incheon National University1,Harvard University2,Chungnam Univ.3,Ajou Univ.4,Korea Institute of Science and Technology5,Electronics and Telecommunications Research Institute6,Seoul National University of Science and Technology7

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8:00 PM - BM03.03.05
Investigation of Self-Assembly of Polypeptoids in Aqueous Solution—From Atomistic to Coarse-Grained Simulations

Pu Du1,Revati Kumar1

Louisiana State University1

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8:00 PM - BM03.03.06
Artificial Exosomes—Tailored Conjugation of Fusogen to Lipid/Polymer Hybrid Vesicles for Enhanced Drug Delivery

Jeong Yi Kang1,Jin Woong Kim1

Hanyang University1

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8:00 PM - BM03.03.07
Systematic Control of Flory-Huggins Interaction Parameter of Block Copolymer Forming Sub-10 nm Perpendicular Lamellar Pattern

Seung Won Song1,Yoon Hyung Hur1,Yeon Sik Jung1

Korea Advanced Institute of Science and Technology1

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8:00 PM - BM03.03.08
Theranostic Pluronic Nanoparticles for Glioblastoma Treatment—Synergic Application of Chemotherapy and Photodynamic Therapy

Diogo Pellosi1,Leonardo de Paula2,Maryanne de Melo2,Danielle Mota1,Giovanni Lima1,Antonio Tedesco2

Federal University of São Paulo1,University of São Paulo2

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8:00 PM - BM03.03.09
Computational Design of Dendron-Grafted Soft Materials-Based Nanoparticles

Akash Banerjee1,Meenakshi Dutt1

Rutgers, The State University of New Jersey1

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8:00 PM - BM03.03.10
A Multiscale Approach to Study Molecular and Interfacial Characteristics of Colloids

Meenakshi Dutt1,Xiang Yu1

Rutgers, The State University of New Jersey1

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8:00 PM - BM03.03.11
Rational Surface-Anchored Cross-Linking of Nanogel Framework for RhD-Epitopes Stealth Red Blood Cells

Yueqi Zhao1,Mingjie Fan1,Ben Wang1,Ruikang Tang1

Zhejiang University1

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8:00 PM - BM03.03.12
Lipid Morphology in Solid Lipid Nanoparticles

Demi Pink1,Jayne Lawrence2,1,Christian Lorenz1

King's College London1,University of Manchester2

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8:00 PM - BM03.03.13
Design Guidelines of Optoelectronics Devices Based Triboelectrification

Abdelsalam Ahmed1,Islam Hassan1,Ali Radhi1,Jean Zu2

University of Toronto1,Stevens Institute of Technology2

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8:00 PM - BM03.03.14
Corrosion Modelling of Ti-20Zr in Body Environment Conditions

Julia Mirza Rosca1,Hosam Sakr1,Alexandru Pascu2,Elena Stanciu2

University of Las Palmas de Gran Canaria1,University Transylvania of Brasov2

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8:00 PM - BM03.03.15
MD Simulation and Cellular Potts Model for Neuronal Differentiation on Polymeric Nanoscaffolds

Wu Qi1,Pegi Haliti1,Debika Debnath1,Bhushan Dharmadhikari1,Prabir Patra1

University of Bridgeport1

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8:00 PM - BM03.03.16
Supercoiled DNA with Mismatched Base Pair—Probing the Role of Structural Defect on Plectoneme Pinning by Molecular Dynamics Simulation

Parth Rakesh Desai1,2,Siddhartha Das1,Keir Neuman2

University of Maryland, College Park1,National Institutes of Health2

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8:00 PM - BM03.03.17
Bioinspired Multifunctional Surfaces for Versatile Optical Applications

Seongmin Kang1

Chungnam National University1

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8:00 PM - BM03.03.18
Temperature-Independent Zero-Birefringence Polymer and its Compensation Mechanism for Temperature Dependence of Birefringence

Kenji Wada1,Akihiro Tagaya1,Yasuhiro Koike1,2

Keio University1,Keio Photonics Research Institute2

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8:00 PM - BM03.03.19
All Atom and Coarse-Grained Molecular Dynamics Simulations of an Interdigitated Multilamellar Phase of a Mixed Surfactant System

Arpita Srivastava1,Ananya Debnath1

Indian Institute of Technology, Jodhpur1

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8:00 PM - BM03.03.20
Mechanical Basis for the Morphology of Fibrillar Aggregates

Thomas Michaels1,L Mahadevan1

Harvard University1

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8:00 PM - BM03.03.21
Crack Formation in Wet Colloidal Pillars

Justin Beroz1,Alvin Tan1,Ken Kamrin1,A. John Hart1

Massachusetts Institute of Technology1

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8:00 PM - BM03.03.22
sasPDF—Pair Distribution Function (PDF) Analysis of Nanoparticle Assemblies

Chia-Hao Liu1,Ellie Buenning1,Eric Janke2,Igor Coropceanu2,Dmitri Talapin2,Sanat Kumar1,Simon Billinge1,3

Columbia University1,The University of Chicago2,Brookhaven National Laboratory3

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8:00 PM - BM03.03.23
Synthesis of Metal and Polymer Nanoparticles for Hybrid Nanoassembling and Functional Properties

Nikunjkumar Visaveliya1

The City College of New York1

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8:00 PM - BM03.03.24
Toward Self-Healable Multifunctional Coatings Containing Catechol in Hybrid Polysilsesquioxane

Sohyeon Park1,Sungwon Jung1,Jinkee Hong1

Yonsei University1

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8:00 PM - BM03.03.25
Diffusion Modeling for the Predication of Bacterial Patterning on Vascularized Polymers

Caitlin Howell1,Kayla Marquis1,Benjamin Chasse1

University of Maine1

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8:00 PM - BM03.03.26
Prediction of Surface Wettability of Fresh and Aged Graphite Surfaces from First-Principles Density Functional Theory Simulations

ChunYu Lu1,ChiaYun Lai1,Mariam Mansouri1,Tuza Olukan1,Harry Apostoleris1,Ibraheem Almansouri1,Matteo Chiesa1

Khalifa University1

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8:00 PM - BM03.03.27
Investigation on Micromechanical Behavior of Living Cell with FEM Simulation

Guanlin Tang1,Massimiliano Galluzzi1,Yu-Lin Shen2,Florian Stadler1

Shenzhen University1,The University of New Mexico2

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8:00 PM - BM03.03.28
Preliminary Multiscale Studies of the Montmorillonite, Amylose, Fatty Acids and Water for Polymer-Clay Nanocomposite Modeling

Felipe Azevedo Rios Silva1,2,Elaine Maia1,Maria José Sales1,Latifa Chebil3,Mohamed Ghoul3

Universidade de Brasília1,Universidade Católica de Brasília2,Université de Lorraine3

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8:00 PM - BM03.03.29
Enhanced Icephobic Surface Using Porous Silica Particles

Youngseok Kim1,Mi-jin Kim1,Beom Jin Yoon1,Jin Hwan Kim1,Byungsu Lee2,Daechul Kim2

Korea Electronics Technology Institute1,Kangnam Jevisco Co., LTD.2

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8:00 PM - BM03.03.30
Solvent Induced Coil-to-Globule Conformation Change of a Single Poly(acrylic acid) Chain

Yaxin An1,Karteek Bejagam1,Sanket A. Deshmukh1

Virginia Tech1

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2018-11-27   Show All Abstracts

Symposium Organizers

Meenakshi Dutt, Rutgers, The State University of New Jersey
Durba Sengupta, National Chemical Laboratory
Sanket A. Deshmukh, Virginia Tech
Igor V. Pivkin, University of Lugano

Symposium Support

National Science Foundation
Rigaku
BM03.04: Multiscale Modeling of Soft Materials and Interfaces III
Session Chairs
Burkhard Duenweg
Meenakshi Dutt
Tuesday AM, November 27, 2018
Sheraton, 2nd Floor, Back Bay B

8:00 AM - BM03.04.01
Development of Transferable Coarse-Grained Models of Amino Acids

Olivia Conway1,Yaxin An1,Karteek Bejagam1,Sanket A. Deshmukh1

Virginia Tech1

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8:15 AM - BM03.04.02
Modeling Surfactant Micellization with Solvent Accessible Surface Area

Hsieh Chen1,Athanassios Panagiotopoulos2

Aramco Services Company: Aramco Research Center-Boston1,Princeton University2

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8:30 AM - BM03.04.03
Data-Driven Ultrafast Prediction of the Protein’s Natural Frequency Spectrum by Machine Learning

Zhao Qin1,Markus Buehler1

Massachusetts Institute of Technology1

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8:45 AM - BM03.04.04
Neural Coarse Graining for Molecular Dynamics Simulations

Wujie Wang1,Rafael Gomez-Bombarelli1

Massachusetts Institute of Technology1

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9:00 AM - BM03.04.05
A Hierarchal Approach to Understand Kevlar Using Quantum and Classical Molecular Dynamics

Subodh Tiwari1,Sungwook Hong1,Paulo Branicio1,Rajiv Kalia1,Aiichiro Nakano1,Priya Vashishta1

Univ of Southern California1

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9:15 AM - BM03.04.06
Using Particle Swarm Optimization to Develop Lennard-Jones Parameters Between Hexagonal Boron Nitride and Water

Preeya Achari1,Karteek Bejagam1,Sanket A. Deshmukh1

Virginia Tech1

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9:30 AM - BM03.04.07
Coupling Lattice Boltzmann and Molecular Dynamics—A Versatile Tool for the Study of Soft-Matter Hydrodynamics

Burkhard Duenweg

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10:00 AM -
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10:30 AM - BM03.04.08
State of Trapped Matter Inside Graphene Nanobubble

Petr Zhilyaev1,Evgeny Iakovlev1,Iskander Akhatov1

Skolkovo Institute of Science and Technology1

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10:45 AM - BM03.04.09
Interfacial Effects on Free Volume, Mobility and Glassiness

Jane Lipson1,Ronald White1,Jeffrey DeFelice1

Dartmouth College1

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11:15 AM - BM03.04.10
From Small to Large to Very Large—Multi-Scale Modeling of Biomolecular Structures in Implicit Solvent

Alexey Onufriev1

Virginia Tech1

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11:45 AM - BM03.04.11
Understanding the Thermomechanical Response of Polymer Nanocomposites via Predictive Coarse-Grained Modeling

Wenjie Xia1

North Dakota State University1

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BM03.05: Multiscale Modeling of Soft Materials and Interfaces IV
Session Chairs
Amanda Barnard
Sanket A. Deshmukh
Tuesday PM, November 27, 2018
Sheraton, 2nd Floor, Back Bay B

1:30 PM - BM03.05.01
Nanostructure and Interfacial Characterisation Using Image Classification and Machine Learning

Amanda Barnard1,Baichuan Sun1

CSIRO1

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2:00 PM - BM03.05.02
A Multiscale Model for Solute Diffusion in Hydrogels

Eneko Axpe1,Giovanni Offeddu2,Yin Chang3,Doreen Chan1,David Merida4,Eric Appel1

Stanford University1,Massachusetts Institute of Technology2,University of Cambridge3,University of the Basque Country, UPV/EHU4

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2:15 PM - BM03.05.03
Multiscale Modeling Framework with Application to the Facet Capsule Ligament and Podocytes

Jacob Merson1,Sai Deogekar1,William Tobin1,Catalin Picu1,Mark Shephard1

Rensselaer Polytechnic Institute1

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2:30 PM - BM03.05.04
Rheology and Relaxation of Entangled Polymers in Strongly Nonlinear Extensional Flows

Mark Robbins1,Thomas O'Connor1,Austin Hopkins1,Nicolas Alvarez2

Johns Hopkins Univ1,Dept Chemical Engineering2

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3:00 PM -
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3:30 PM - BM03.05.05
Integral Equation Coarse-Graining Simulation Approaches for the Mixtures of Polymer Melts—Composition-Dependent Effective Potentials

Mohammadhasan Dinpajooh1,Marina Guenza1

University of Oregon1

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3:45 PM - BM03.05.06
Replica Exchange Enhanced Self Assembly of Ultrashort Peptides

Srinivas Mushnoori1,Vivek Balasubramanian1,Doaa Altarawy2,Benjamin Pritchard2,Shantenu Jha1,Meenakshi Dutt1

Rutgers, The State University of New Jersey1,Virginia Tech2

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4:00 PM - BM03.05.07
Bridging Time Scales with Variationally Enhanced Sampling

Omar Valsson1

Max Planck Institute for Polymer Research1

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4:15 PM - BM03.05.08
Hiking on the Energy Landscape—All-Atom Computational Understanding of the Universality of Long Timescale Phenomena and Rare Events in Non-Equilibrium Matter—Metal, Water and Protein

Yang Zhang1

University of Illinois at Urbana-Champaign1

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4:30 PM - BM03.05.09
Multiscale Modeling of Fibrils in Bone—Bridging Collagen-Mineral Interaction to Macroscale Properties

Dinesh Katti1,Kalpana Katti1

North Dakota State University1

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4:45 PM - BM03.05.10
Structural Evolution in Polymer Nanocomposite Fibers—A Molecular Dynamics Simulation Approach

Sojeong Heo1,Jeong-Eun Lee1,Seunggeol Lee2,Han Gi Chae1

UNIST1,Pusan National University2

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2018-11-28   Show All Abstracts

Symposium Organizers

Meenakshi Dutt, Rutgers, The State University of New Jersey
Durba Sengupta, National Chemical Laboratory
Sanket A. Deshmukh, Virginia Tech
Igor V. Pivkin, University of Lugano

Symposium Support

National Science Foundation
Rigaku
BM03.06: Multiscale Modeling of Soft Materials and Interfaces V
Session Chairs
Meenakshi Dutt
Roland Winkler
Wednesday AM, November 28, 2018
Sheraton, 2nd Floor, Back Bay B

8:00 AM - BM03.06.01
Uptake in Microspheres from Crystalline Nanocellulose—Modelling Diffusion and Kinetics

Junqi Wu1,Mark Andrews1

McGill University1

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8:15 AM - BM03.06.02
Bridging Scales of Diverse and Complex Crystal Structures from Atoms to Colloids

Julia Dshemuchadse1,Michael Engel1,2,Pablo Damasceno1,3,Carolyn Phillips4,Matthew Spellings1,Sharon Glotzer1

University of Michigan1,Friedrich-Alexander-University Erlangen-Nuremberg2,University of California3,Argonne National Laboratory4

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8:30 AM - BM03.06.03
Interface-Mediated Assembly of Nanoparticles into Anisotropic Structures

Tsung-Yeh Tang1,Gaurav Arya2

University of California, San Diego1,Duke University2

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8:45 AM - BM03.06.04
Multiscale Modeling of Polymer-Colloid Interactions in Waterbased Coatings

Alyssa Travitz1,Wenlin Zhang1,Ronald Larson1

University of Michigan1

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9:00 AM - BM03.06.05
Inverse Design of Pressure-Induced Solid—Solid Transitions in Colloids Using the Alchemical Ensemble

Chrisy Xiyu Du1,2,Greg Anders1,Julia Dshemuchadse1,Paul Dodd1,Sharon Glotzer1

University of Michigan1,Harvard University2

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9:15 AM - BM03.06.06
Twisted Domains Get Edgy—Microrafts in Colloidal Membranes of Length-Asymmetric Rod Mixtures

Douglas Hall1,Joia Miller2,Johanna Robaszewski2,Prerna Sharma3,Michael Hagan2,Zvonimir Dogic4,2,Gregory Grason1

Univ of Massachusetts-Amherst1,Brandeis University2,Indian Institute of Science3,University of California, Santa Barbara4

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9:30 AM - BM03.06.07
Clustering and Collective Dyanmics of Microswimmers—Effects of Shape and Hydrodynamics

Roland Winkler1,Gerhard Gompper1

Forschungszentrum Jülich GmbH1

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