Modeling & Simulation at the Nanoscale

Modeling & Simulation at the Nanoscale

Symposium Co-Chairs

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

Confirmed Invited Speakers

Jonathan MooreComputational Materials Design at The Dow Chemical Company
Jonathan Moore
Research Scientist, The Dow Chemical Company

Symposium Sessions

Monday May 13

2:00Nanotechnology Knowledge Infrastructure - NNI Signature Initiative Symposium

Tuesday May 14

10:30Modeling & Simulation at the Nanoscale
Modeling & Simulation at the Nanoscale - Posters 1:30
4:00Coatings & Surfaces: Modeling

Wednesday May 15

8:30Nanotechnology Knowledge Infrastructure (NKI) Town Hall - NNI Signature Initiative Symposium

Symposium Program

Monday May 13

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2:00Nanotechnology Knowledge Infrastructure - NNI Signature Initiative SymposiumPotomac 3
Session chair: James Luo, National Institute of Biomedical Imaging and Bioengineering (NIBIB), US
2:00NKI- Overview (invited presentation)
D. Hess, National Science Foundation, US
2:25Reactive Nanosystems: Multimillion Atom Simulations of Nanostructured Materials and Processes (invited presentation)
P. Vashishta, University of Southern California, US (bio)
2:50Frontiers in Quantum Mechanics Simulations at the Nanoscale (invited presentation)
E.A. Carter, Princeton University, US (bio)
3:15Break
3:25Nano in 3D: The Collaboratory for Structural Nanobiology (invited presentation)
R. Cachau, Frederick National Laboratory for Cancer Research, US (bio)
3:50Computational Assembly Science & Engineering of Nanoparticle Superlattices (invited presentation)
S. Glotzer, University of Michigan, US (bio)
4:15Cyber-enabled predictive simulations of materials and devices via nanoHUB.org (invited presentation)
A. Strachan, Purdue University, US
4:40Practical Data Sharing: The Nanomaterial Registry
M.L. Ostraat, D. Murry, K.C. Mills, K.A. Guzan, RTI International, US

Tuesday May 14

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10:30Modeling & Simulation at the NanoscalePotomac 4
Session chair: Michael Makowski, PPG Industries R&D, US
10:30Computational Materials Design at The Dow Chemical Company (invited presentation)
J. Moore, The Dow Chemical Company, US (bio)
10:55Coarse-Grained Molecular Dynamics Simulation of Polymer Diffusion in a Nanofludic Staircase
F.R. Phelan Jr., National Institute of Standards and Technology, US
11:15Computational Hierarchy Modeling of Self-assembled Polyurea Aerogels
G.D. Chen, Missouri University of Science and Technology, US
11:35Direct observation of silver nanoparticle-ubiquitin corona formation
F. Ding, Clemson University, US
11:55The Coupled Electro-Mechanical Behaviour of Nanocomposites
J.M. Wernik, S.A. Meguid, University of Toronto, CA
12:15Mathematical modelling of nanoscale phenomena
T.G. Myers, F. Font, M. MacDevette, Centre de Recerca Matematica, ES
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Modeling & Simulation at the Nanoscale - Posters 1:30Expo Hall A
-Theoretical Study of Guanidino-Phenol Based Antibacterial Compounds
N. Derbel, I. Clarot, M. Mourer, J.B. Regnouf-de-Vains, M.F. Ruiz-López, LSAMA, TN
-Hot Phonons Contribution to scattering rates in Single-Walled Carbon Nanotubes
P. Gautreau, T. Ragab, C. Basaran, University of Tabuk, SA
-Spherically symmetric oxidation model of aluminum nanoparticles
Z. Ramazanova, M. Zyskin, K.S. Martirosyan, University of Texas at Brownsville, US
-Anti-Crossing Levels and Electron Tunneling in Quantum Rings
I. Filikhin, S.G. Matinyan, J. Nimmo, B. Vlahovic, North Carolina Central University, US
-Molecular dynamics simulation of the transport of H2, O2, Ar, CH4 and n-C4H10 in composite poly (4-methyl-2-pentyne) and nanoparticle of cristobalite silica and faujasite silica
Q. Yang, L.E. Achenie, Virginia Tech, US
-Computer Simulation of Phase Transitions and Orientational Order in Low-and High-molecular Ferroelectric Nano-Systems
T.O. Petrova, O.G. Maksimova, A.V. Maksimov, A.A. Nastuljavichus, O.S. Baruzdina, A.R. Baidganov, Cherepovets State University, RU
-Why not only electrostatic discharge but even a minimum charge on the surface of highly sensitive explosives can catalyze their gradual exothermic decomposition and how a cloud of unipolar charged explosive particles turns into ball lightning
O. Meshcheryakov, Wing Ltd Company, UA
-Controlling Si Surface Morphology at the Atomic Scale-Simulation and Experiments
K. Li, N. Pradeep, J. Fu, R. Silver, National Institute of Standards and Technology, US
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4:00Coatings & Surfaces: ModelingBaltimore 3
Session chair: Michael Makowski, PPG Industries R&D and Kock-Yee Law, Research and Innovative Solutions, US
4:00Effect of Roughness on Wettability of a Surface by Nano-droplets: Correlation With the Slip Length in Nanofluidics
A. Jabbarzadeh, The University of Sydney, AU
4:20Predicting Contact Angles for Regular and Irregular Surfaces
K. Krishnan, E. Loth, University of Virginia, US
4:40Simulation of water adsorption on a diamond (100) surface containing a vacancy defect
N.А. Lvova, О.Yu. Ananina, N.A. Lvova, Federal State Bugetary Institution, RU
5:00Dynamic Nanoindentation Analysis using Generalized Maxwell Model for Viscoelastic Materials Characterization
P.A. Yuya, N.G. Patel, Clarkson University, US

Wednesday May 15

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8:30Nanotechnology Knowledge Infrastructure (NKI) Town Hall - NNI Signature Initiative SymposiumChesapeake D-F
Session chair: Daryl W. Hess, National Science Foundation (NSF), US
-Enabling National Leadership in Sustainable Design
L. Friedersdorf, NNCO, US
-D. Hess, NSF, US
-C. Gonzalez, NIST, US
-M. Hoover, NIOSH, US
-J. Luo, NIH, US
-B. Welch, DOD, US

Special Symposium

The Modeling & Simulation at the Nanoscale symposium provides the most comprehensive forum for the multidisciplinary nano design, modeling and simulation community. The symposium will feature presentations on the latest applications-focused research and development in computational methods, tools and simulation at the nanoscale. You are invited to submit on topics ranging from theoretical developments through industry-oriented applications. Our 2013 event will include a special session on the contribution of simulation approaches to the Materials Genome Initiative, and will be coordinated with the Nanotechnology Knowledge Infrastructure Symposium.

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
  • Materials genome initiative
  • Other

Technical Abstract Submission

Please first review the information for authors as well as the abstract preparation guidelines.

 

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