Modeling, Simulation and Informatics

Symposium Chair

Michael MakowskiMichael Makowski
Group Leader, Applied Scientific Computing
PPG Industries R&D

Confirmed Invited Speakers

Stephanie MorrisNNI Nanotechnology Knowledge Infrastructure Initiative Town Hall Meeting
Stephanie Morris
Program Manager, NCI Office of Cancer Nanotechnology Research
Hans FraaijeComputational Approach of Thermodynamic Fragmentation Applied to Formulating Badly Soluble Actives
Hans Fraaije
Founder, Culgi Inc.; Professor, University Leiden, Netherlands
Carlos GonzalezNNI Nanotechnology Knowledge Infrastructure Initiative Townhall Meeting
Carlos Gonzalez
Chief, Chemical Sciences Division, National Institute of Standards and Technology (NIST)
Romuald PoteauFirst-principles DFT approaches for understanding the reactivity of transition metal nanoclusters. Are we close to an in silico design of efficient nanocatalysts?
Romuald Poteau
Professor,, Université Paul Sabatier, Laboratoire de Physique et Chimie des Nano-Objets, Toulouse, France
Curt M.  BrenemanStalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Optimized Polymer Materials
Curt M. Breneman
Director, Rensselaer Exploratory Center for Cheminformatics Research, Rensselaer Polytechnic Institute
James A  WarrenThe Materials Genome Initiative, Data, and Open Science
James A Warren
Technical Program Director for Materials Genomics, National Institute of Standards and Technology (NIST)
Paul  SaxeMaterials Design: Starting at the Bottom
Paul Saxe
CEO, Materials Design, Inc.

Symposium Sessions

Monday June 16

1:30Modeling, Simulation and Informatics
Modeling, Simulation & Informatics - Posters 4:30

Tuesday June 17

10:30Modeling, Simulation and Informatics Town Hall Meeting
3:00Simulation & Informatics Based Catalysis Design

Wednesday June 18

8:30Modeling, Simulation & Informatics
10:30Polymer: Modelling and Simulation

Symposium Program

Monday June 16

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1:30Modeling, Simulation and InformaticsChesapeake 10-12
Session chair: Michael Makowski, PPG Industries R&D (bio)
1:30The Materials Genome Initiative, Data, and Open Science (invited presentation)
J.A. Warren, National Institute of Standards and Technology (NIST), US (bio)
1:55Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Optimized Polymer Materials (invited presentation)
C.M. Breneman, Rensselaer Polytechnic Institute, US (bio)
2:20Computational Approach of Thermodynamic Fragmentation Applied to Formulating Badly Soluble Actives (invited presentation)
J.G.E.M. Fraaije, M. Bulacu, R.S. Gracia, S. Nath, University of Leiden, NL
2:45Allosteric pathway formation in globin proteins explored with network analysis models
J. Pfeffer and K.N. Woods, Carnegie Mellon University, US
3:05Elastic Strain Engineering for Unprecedented Materials Properties
J. Li, Massachusetts Institute of Technology, US
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Modeling, Simulation & Informatics - Posters 4:30Expo Hall C
-Modeling of Graphene Functionalization by F- and FHF- Ions from Associates with Water Molecules
N.А. Lvova, О.Yu. Ananina, Technological Institute for Superhard and Novel Carbon Materials, RU
-Molecular Dynamics Simulations of Polytetrafluoroethylene at Glassy Transition Temperature
R. Al-Nsour, Virginia Commonwealth University, US
-Alkali Halide Nanoclusters: Structure, Stability, Properties and Mechanism of Formation
A.V. Henkes, F. Fantuzzi, M.A.C. Nascimento, Instituto de Química, Universidade Federal do Rio de Janeiro, BR
-Theoretical modelling of nanofluids for heat transfer
T.G. Myers, Centre de Recerca, ES
-SOI-Multi-FinFET: Impact of Fins Number multiplicity on Corner Effect
A.N. Moulai Khatir, A. Guen-Bouazza, B. Bouazza, UABT, DZ
-Physiologically-based Pharmacokinetic (PBPK) Model of TiO2 Nanoparticles’ Bio-distribution in Rat Tissues
T. Laomettachit and M. Liangruksa, National Science and Technology Development Agency, TH
-Monte Carlo Simulation of Electrochemical Detection of Redox Molecules with Nanoscale Redoxcycling
P. Zhu, S. Iwahara, K. Nakazato, and S. Uno, Ritsumeikan University, JP
-Optimizing Tool Life In Turning Operation Using Taguchi Technique And ANOVA
E. Anawa, Benghazi University, LY

Tuesday June 17

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10:30Modeling, Simulation and Informatics Town Hall MeetingCamelia
Session chair: Carlos Gonzalez, NIST; Stephanie Morris, NCI Office of Cancer Nanotechnology Research (bio)
-Enabling National Leadership in Sustainable Design
L. Friedersdorf, National Nanotechnology Coordination Office, US
-C. Gonzalez, National Institute of Standards and Technology, US
-S. Morris, National Cancer Institute, US
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3:00Simulation & Informatics Based Catalysis DesignCamelia
Session chair: Philippe Serp, Institute National Polytechnique de Toulouse, FR (bio)
3:00First-principles DFT approaches for understanding the reactivity of transition metal nanoclusters Are we close to an in silico design of efficient nanocatalysts? (invited presentation)
L. Cusinato, I.C. Gerber, I. del Rosa, R. Poteau, Université Paul Sabatier, FR (bio)
3:25Surface properties of amorphous nanoporous GeS2
G. Ori, M- Celino, C. Massobrio, B. Coasne, UMI CNRS / Massachusetts Institute of Technology, US
3:45Self-Assembled Selenium and Sulfur Monolayers in Catalysis (CANCELED)
V.P. Ananikov, Russian Academy of Sciences, RU
4:05Covalent Immobilization of Various Catalysts on α-Zirconium Phosphate Nanosheets for Heterogeneous Catalysis Applications
Y. Zhou, R. Huang, F. Ding, M. Zhang, M. Xiao, N. Lu, J-W Jhuo, C-C Kung, Y. Meng, L. Sun, University of Connecticut, US
4:25Differentiating electro-catalytic reaction of hydride with respect to a non-Pt catalyst morphology based on first-principles: extended surfaces versus nanoparticles
M.C. Sison Escaño, R. Lacdao Arevalo, H. Kasai, University of Fukui, JP

Wednesday June 18

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8:30Modeling, Simulation & InformaticsMagnolia 1
Session chair: Michael Makowski, PPG Industries R&D (bio)
8:30Adsorption and Dynamics in Hierarchical Metal Organic Frameworks
F. Villemot, A. Galarneau, B. Coasne, Institut Charles Gerhardt, FR
8:50Synthesis and characterization of nanoreactors within polymeric nanotemplates
M. McTaggart, M. Groves, C. Malardier-Jugroot, M. Jugroot, Royal Military College of Canada, CA
9:10Hybrid Materials made up of Ionic Liquids Confined in Porous Silica and Chalcogenide
G. Ori, F. Villemot, L. Viau, A. Vioux, C. Massobrio, B. Coasne, UMI CNRS / Massachusetts Institute of Technology, US
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10:30Polymer: Modelling and SimulationMagnolia 1
Session chair: Michael Makowski, PPG Industries R&D (bio)
10:30Materials Design: Starting at the Bottom (invited presentation)
P. Saxe, C. Freeman, D. Rigby and E. Wimmer, Materials Design, Inc., US
10:55Molecular-level Plastic Deformation of Polyethylene and Its Dependence on Amorphous Topology
C.R. Locker, J.M. Kim, G.C. Rutledge, A.H. Tsou, ExxonMobil Research and Engineering Co., US
11:15Ordered Structure Pattern on Polymeric Surface
T.H. Liu, C.L. Huang, S. Lee, National Tsing Hua University, TW
11:35Computer modeling of complex block copolymer micelles with metal-ligand self-assembly
Z. Wang, E.E. Dormidontova, University of Connecticut, US

Special Symposium

The Modeling, Simulation and Informatics symposium provides the most comprehensive forum for the multidisciplinary nano design, modeling and simulation, and informatics communities. The symposium will feature presentations on the latest applications-focused research and development in computational methods, tools and simulation at the nanoscale. It will also highlight informatics and knowledge management issues including data management and expansion of data pattern recognition, structure-property correlation, and data-based prediction capabilities.

This is an exciting time: Developments in atomistic scale theory and simulation tools, and in experimental characterization, are revealing the nanoscale phenomena which determine materials performance. There is a growing consensus, and impressive early success stories, demonstrating that industrial advanced materials design tools of the future should combine both theory and simulation based predictions, and experimental data.

You are invited to submit on topics ranging from theoretical developments through industry-oriented applications. Our 2014 event will include a special session on the contribution of simulation approaches to the Materials Genome Initiative, and a Town Hall Meeting with US funding agency representatives for the NNI Nanotechnology Knowledge Infrastructure Initiative.

 

Topics & Application Areas

  • Molecular Modeling
  • Multiscale Modeling
  • Nanomaterials design using quantum chemistry
  • Novel modeling methods & theory
  • Modeling & simulation of polymer nanostructures
  • Modeling catalytic surfaces & reactions
  • Modeling and simulation of alloys
  • Other

Sponsor & Exhibitor Opportunities

 Exhibit and Showcase
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Please contact: Denise Lee


TechConnect Acceleration Partners:

BASF
Bosch
Corning
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Jabil
Lockheed Martin
LORD
MWV
momentive
nationalgrid
SAINT-GOBAIN
Sabic
SKInnovation

In Partnership with

NSTI


Sponsorship Opportunities: Contact Denise Lee

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