Computational Methods, Simulation & Software Tools

Symposium Organizer

Gerhard Goldbeck-Wood
Director, Nanotechnology
Accelrys, Inc.

Confirmed Invited Speakers

	Field-Based Simulations of Polymer Nanostructure, Glenn H. Fredrickson, Professor, Department of Chemical Engineering University of California, Santa Barbara
	Atomistic scale simulation of the interaction of nanomaterials with biological fluids Nick Quirke, Principal University College Dublin, Ireland
	Multi-Scale Modeling of Polymer Nanocomposites Roger A. Assaker CEO and Co-founder e-Xstream Engineering S.A., Belgium
	Nanotubes in fluid phases Matteo Pasquali Rice University

	Scientific Business Intelligence for Nanotechnology Frank K. Brown, Senior Vice President and Chief Science Officer, Accelrys Software Inc.
	Full-Band and Atomistic Modeling of Nanoelectronic Devices Mathieu Luisier, Network for Computational Nanotechnology, Purdue University
	Controlled Electron Transport Through Single Molecules Victor Garcia-Suarez Research Associate, Department of Physics, Lancaster University, UK

Symposium Sessions
	Monday May 4
8:00	Keynotes: Nanotech & Cleantech & TechConnect
1:30	Polymer Nanotech: Computational Methods, Simulation & Software Tools
4:00	Nanocomposites and Nanowires: Computational Methods, Simulation & Software Tools
	Tuesday May 5
8:00	Keynotes: Nanotech & Cleantech & TechConnect
11:00	MEMS: Computational Methods, Simulation & Software Tools
1:30	Surfaces and Interfaces: Computational Methods, Simulation & Software Tools
4:00	POSTERS
	Nano & Micro: Computational Methods, Simulation & Software Tools
	Wednesday May 6
8:00	Keynotes: Nanotech & Cleantech & TechConnect
8:30	Keynote Panel: The Future of Energy
10:30	Computational Methods, Simulation & Software Tools: Electronic Materials
1:30	POSTERS
	Nano & Micro: Computational Methods, Simulation & Software Tools
	Thursday May 7
8:30	Computational Methods, Simulation & Software Tools: Micro and Nano Fluidics
10:30	Micro & Nano Fluidics: Simulation

Symposium Program
	Monday May 4
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8:00	Keynotes: Nanotech & Cleantech & TechConnect	Theater AB
	Session chair: Matthew Laudon, NSTI and Patti Glaza, CTSI
8:00	The Nanotech Revolution in Renewable Energy D. Arvizu - Director, National Renewable Energy Laboratory (NREL), U.S. Department of Energy, US (bio)
8:30	Nanotechnology and the Obama Administration T. Kalil, Office of Science and Technology Policy, The White House, US
9:00	Innovation for a Secure Future R. Johnson - CTO, Lockheed Martin, US (bio)
9:30	The Next Big Thing is Really Small R.J. Kumpf - CAO, Bayer Material Science, US (bio)
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1:30	Polymer Nanotech: Computational Methods, Simulation & Software Tools	Room 361 BE
	Session chair: Gerhard Goldbeck-Wood, Accelrys, Inc., UK
1:30	Scientific Business Intelligence for Nanotechnology F. Brown, Accelrys Software Inc., US (bio)
2:00	Field-Based Simulations of Polymer Nanostructure G. Fredrickson, University of California, Santa Barbara, US (bio)
2:30	Conformational analysis of alternating copolymers and their association into nanoarchitectures A.S.W. Chan, M. Groves, C. Malardier-Jugroot, Royal Military College of Canada, CA
2:50	Adaptive Multiscale Modeling of Polymeric Materials used in Semiconductor Manufacturing P.T. Bauman, S. Prudhomme, J. Tinsley Oden, The University of Texas at Austin, US
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4:00	Nanocomposites and Nanowires: Computational Methods, Simulation & Software Tools	Room 360 CF
	Session chair: Gerhard Goldbeck-Wood, Accelrys, Inc., UK
4:00	Multi-Scale Modeling of Polymer Nanocomposites L. Adam, K. Delaere, J.-S. Gérard, R. Assaker, I. Doghri, M. Kaszacs, eXstream engineering S.A., BE
4:30	Obtaining Fracture Properties by Virtual Testing and Molecular Dynamics Techniques B. Farahmand, G.M. Odegard, TASS INC, US
4:50	Extraction of Bulk Material Properties from Phonon Dispersion Spectra N. Kumar, K. Pochiraju, Stevens Institute of Technology, US
5:10	Determination of Elastic and Thermal Properties of Nanocomposites by Fiber Embedment in Finite Elements P.D. Spanos, M. Esteva, J.E. Akin, Rice University, US
5:30	Molecular Dynamics Simulations of the Mechanical Behavior of Amorphous Silica Nanowires L.P. Dávila, V.J. Leppert, E.M. Bringa, University of California Merced, US
5:50	Nanocomposites Thermal Interface Models J.E. Akin, Rice University, US
	Tuesday May 5
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8:00	Keynotes: Nanotech & Cleantech & TechConnect	Theater AB
	Session chair: Jeff Moseley, Greater Houston Partnership, Shushana Castle, Clinton Global Initiative Member/Millennium Water Alliance, US
8:00	Welcome TechConnect World to Houston J. Moseley, Greater Houston Partnership, US
8:15	Can Uncle Sam Cure What Ails Clean Tech? P. Dickerson, HaynesBoone, former COO Office of Energy Efficiency & Renewable Energy, DOE, US (bio)
8:45	Welcome to Houston B. White, City of Houston, Mayor, US
9:00	Flying into the Future: Continental’s Commitment to the Environment L. Kellner, Continental Airlines, CEO, US (bio)
9:30	RUSNANO: Driving the Nanotech Industry Growth A. Chubais, RUSNANO, CEO, RU
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11:00	MEMS: Computational Methods, Simulation & Software Tools	Room 371 BE
	Session chair: Gerhard Goldbeck-Wood, Accelrys, Inc., UK
11:00	An Online Tool for Simulating Electro-Thermo-Mechanical Flexures Using Distributed and Lumped Analyses F. Li, J.V. Clark, Purdue University, US
11:20	A Parallel-plate-based Fishbone-Shape MEMS Tunable Capacitor with Linear Capacitance-Voltage Response M. Shavezipur, P. Nieva, A. Khajepour, S.M. Hashemi, University of Waterloo, CA
11:40	Silicon die self-alignment on a wafer: stable and instable modes J. Berthier, F. Grossi, L. Di Cioccio, Cea-Leti Minatec, FR
12:00	Effect of Nonlinear Structural Stiffness on the Response of Capacitive MEMS Devices M. Shavezipur, P. Nieva, A. Khajepour, S.M. Hashemi, University of Waterloo, CA
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1:30	Surfaces and Interfaces: Computational Methods, Simulation & Software Tools	Room 361 CF
	Session chair: Gerhard Goldbeck-Wood, Accelrys, Inc., UK
1:30	Molecular Dynamics Study of Surface Nanostructure Evolution of Pd and Au BY Ar Ion Bombardment S.-P. Kim, H.-R. Kim, B.-H. Kim, K.-R. Lee, Korea Institute of Science and Technology, KR
1:50	Optimal Control of Electrostatic Self-Assembly of Binary Monolayers N.V. Shestopalov, G. Henkelman, T. Powell, G.J. Rodin, University of Texas, US
2:10	The Quantum Confinement Effect on the Adsorption and Reaction of Aliphatic and Aromatic Hydrocarbons on ‘Nano Reactor’ ZSM-5 Zeolite: A Newly Developed Density Functional Theory (DFT) Investigation B. Boekfa, S. Choomwattana, P. Maitarad, P. Limtrakul, J. Limtrakul, Kasetsart University, TH
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4:00	POSTERS	Expo Hall
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	Nano & Micro: Computational Methods, Simulation & Software Tools	Expo Hall
-	A Study on Numerical Analysis of Stress Distribution for Thermal Nanoimprint Lithography Process B.G. Cho, T. Won, Inha University, KR
-	A Mechanistic Investigation on 1,5- to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic Beta Zeolite: An ONIOM Study with a Newly Developed Density Functional Theory C. Kumsapaya, K. Bobuatong, S. Choomwattana, P. Khongpracha, Y. Tantirungrotechai, J. Limtrakul, Kasetsart University, TH
-	Monte Carlo simulation based model for Solution Growth of ZnO Nanowires F. Alvi, R.K. Joshi, Q. Huang, A. Kumar, University of South Florida, US
-	Molecular Simulation Studies for the Synthesis of Ni Nanowires in Zeolite Cancrinite J.A. Huertas-Miranda, L. Quiñones-Fontalvo, M.M. Martínez-Iñesta, University of Puerto Rico, US
-	Design of Silicon-based Leaky-mode Resonant Nanopatterned Devices Using Inverse Numerical Methods M. Shokooh-Saremi, R. Magnusson, T.J. Suleski, E.G. Johnson, University of Texas at Arlington, US
-	Dehydration of Hydrous Ethanol to Ethylene over H-MOR Investigated by the ONIOM Method J. Meeprasert, S. Choomwattana, P. Pantu, J. Limtrakul, Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH
-	The Theoretical Investigation of Oxidative Dehydrogenation of Ethane to Ethene over Fe-ZSM-5: a QM/MM Study K. Bobuatong, J. Sirijaraensre, P. Khongpracha, P. Pantu, J. Limtrakul, Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH
-	Dynamic change in water meniscus arising from tapping of an AFM tip S.D. Hong, H.J. Choi, M.Y. Ha, J. Jang, Pusan National University, KR
-	DFT Calculation of interaction energies in model alanine and valine using different Basis sets J. Singh, S.C. Singh, Allahabad University, IN
-	Comparing the Stabilities of Nanoclusters and Cluster-Based Materials: Alkali Halides and the First Row Element Compounds W. Sangthong, S.T. Bromley, F. Illasc, J. Limtrakul, Kasetsart University, TH
-	Structures and Mechanism of MOF-505 and Cu-ZSM-5 Promoted Mukaiyama Aldol Reaction: An ONIOM study S. Yadnum, S. Choomwattana, P. Khongpracha, J. Limtrakul, Kasetsart University, TH
-	Mechanics of Silicon Nanowires: DFT Calculations of Size-dependent Elasticity R.E. Rudd, B. Lee, Lawrence Livermore National Laboratory, US
-	Multiscale modeling carbon nanotube growth on a supercapacitor electrode A.V. Vasenkov, CFD Research Corporation, US
-	3D Nonlinear Atomistic-Based Continuum Model of Nano-Reinforced Polymers J.M. Wernik, S.A. Meguid, University of Toronto, CA
-	On the Rational Design of nano-sized Particulate Systems for Vascular Targeting S.-Y. Lee, F. Gentile, M. Ferrari, P. Decuzzi, University of Texas Health Science Center Houston, US
-	A Multiscale Model of Micro Cantilever Arrays M. Lenczner, E. Pillet, S. Cogan, H. Hui, FEMTO-ST, FR
-	Transition from exo to endo Cu absorption in SinCu clusters: A Genetic Algorithms Density Functional Theory (DFT) Study O.B. Oña, M.B. Ferraro, J.C. Facelli, University of Utah, US
-	Preparing the Nanotechnology Workforce of today at Forsyth Tech K.J. Conley, Forsyth Technical Community College, US
	Wednesday May 6
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8:00	Keynotes: Nanotech & Cleantech & TechConnect	Theater AB
	Session chair: Patti Glaza, CTSI, US
8:00	Energy in the 21st Century: Muir, Patton, and Gandhi R. James Woolsey, VantagePoint Venture Partners, US (bio)
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8:30	Keynote Panel: The Future of Energy	Theater AB
	Session chair: Patti Glaza, CTSI, US
-	D. Beneby, Exelon, President, Exelon Power, US
-	M. Kapner, Austin Energy, US
-	C. Frasier, Shell, VP Americas, US (bio)
-	M. Simmons, Simmons & Company, US
-	J. Renaud, GE Ecomagination, US
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10:30	Computational Methods, Simulation & Software Tools: Electronic Materials	Room 360 CF
	Session chair: Gerhard Goldbeck-Wood, Accelrys, Inc., UK
10:30	Controlled Electron Transport Through Single Molecules V. Garcia-Suarez and C. Lambert, Lancaster University, UK
11:00	Full-Band and Atomistic Modeling of Nanoelectronic Devices M. Luisier, G. Klimeck, Network for Computational Nanotechnology, Purdue University, US
11:30	Multiscale Approaches for Nano-Electonic Devices: From Density Functional Tight Binding to Continuous Models A. Pecchia, University of Roma, IT
12:00	Measurement and Ab Initio Calculation of Quantum Conductance and Electronic Properties of Lower Diamondoid Molecules and Derivatives Y. Xue, G. Ali Mansoori, L. Assoufid, University of Illinois at Chicago, US
12:20	Modeling of Electronic Transport in Molecular Devices V.K. Lamba, D. Engles, S.S. Malik, M. Verma, HCTM Kaithal, IN
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1:30	POSTERS	Expo Hall
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	Nano & Micro: Computational Methods, Simulation & Software Tools	Expo Hall
-	Determination of Non-local Elasticity Constants for the Torsional Buckling of Single-Wall Carbon Nanotubes Using Molecular Dynamics F. Khademolhosseini, R.K.N.D. Rajapakse, A. Nojeh, University of British Columbia, CA
-	Kinetic Monte Carlo Study on Carbon Trapping Effect with Pre-amorphized Silicon S. Park, B. Cho, T. Won, Inha University, KR
-	Sacrificial membranes for serial valving in microsystems M. Allain, J. Berthier, S. Basrour, P. Pouteau, Cea-Leti Minatec, FR
-	A Comparison of Surface Acoustic Wave Modeling Methods W.C. Wilson, G.M. Atkinson, NASA Langley Research Center, US
-	Determination of droplet shape in digital microfluidic systems using two-dimensional flow analysis A. Ahmadi, H. Najjaran, J.F. Holzman, M. Hoorfar, University of British Columbia Okanagan, CA
-	Simulation of Decrease in Lag phenomena and Current Slump of Field-Plate GaAs FETs K. Itagaki, H. Ueda, Y. Terao, K. Horio, Shibaura Institute of Technology, JP
-	Performance study of Ballistic and Quasi-Ballistic on Double-Gate MOSFETs 6T SRAM cell S. Martinie, M.-A. Jaud, D. Munteanu, O. Thomas, G. Le Carval, J.L. Autran, CEA LETI-MINATEC, FR
-	An Analytic Terahertz Signal Detection Model of Silicon-based Nanowire Gated Field Effect Transistor F. He, Y. Chen, X. Mu, H. Lou, L. Zhang, Y. Song, SZPKU, CN
-	Generic Compact Model Development of Double-Gate MOSFETs with Inclusion of Different Operation Modes and Channels from Heavily Doped to Intrinsic Case X. Zhou, J. Zhang, L. Zhang, C. Ma, J. He, M. Chan, peking university, CN
-	An Analytic Model of the Silicon-Based Nanowire Schottky Barrier MOSFET Y. Che, L. Zhang, X. Zhou, J. He, M. Chan, Peking University, CN
-	A Physical Based Hot Carrier Injection Compact Model for Nanoscale FinFET C. Ma, B. Li, L. Zhang, J. He, X. Zhang, X. Lin, Peking University, CN
-	Parameterized Structural Capacitance Behavioral Modeling for TFT-LCD Panel H-M Huang, Y. Li, National Chiao Tung University, TW
-	On the behavior of non-Newtonian fluids in microsystems for biotechnology J. Berthier, S. Le Vot, P. Tiquet, F. Rivera, P. Caillat, Cea-Leti Minatec, FR
-	Micromagnetic Modeling of Non-Linear Spin Dynamics in Confined Geometries V. Novosad, S.-T. Chui, F.Y. Fradin, M. Grimsditch, S.D. Bader, Argonne National Laboratory, US
-	Finite-size effects in Fe-nanowire solid-solid phase transitions L. Sandoval, H.M. Urbassek, University of Kaiserslautern, DE
	Thursday May 7
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8:30	Computational Methods, Simulation & Software Tools: Micro and Nano Fluidics	Room 370 BE
	Session chair: Gerhard Goldbeck-Wood, Accelrys, Inc., UK
8:30	Atomistic scale simulation of the interaction of nanomaterials with biological fluids N. Quirke, University College Dublin, IE (bio)
9:00	Nanotubes in fluid phases M. Pasquali, Rice University, US (bio)
9:30	Simulation of Droplet Based Microfluidics Devices using a Volume of Fluid (VOF) Approach A. Chandorkar, S. Palit, Flow Science, US
9:50	Prediction of droplet tear-off and meniscus formation in the top-spot experiment using TransAT A. Miehe, C. Narayanan, ASCOMP GmbH, CH
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10:30	Micro & Nano Fluidics: Simulation	Room 370 BE
	Session chair: Daniel Attinger, Columbia University, US
10:30	Numerical Simulation of Mixing Microfluidic Systems A. Beskok, Old Dominion University, US (bio)
11:00	Particle Transport in Magnetophoretic Microsystems E.P. Furlani, University at Buffalo, US
11:20	Effects of Memories of Polarization Interactions during Particle Transport Induced by One Gradient AC Electric Field Y. Shen, S. Tada, Z. Qiu, The City College of the City University of New York and New York Center for Biomedical Engineering, US
11:40	Molecular Dynamics Simulation of the Development of Hydrodynamic Instability from the Nanoscale to the Microscale R.E. Rudd, W.H. Cabot, K.J. Caspersen, J.N. Glosli, D.F. Richards, F.H. Streitz, Lawrence Livermore National Laboratory, US

Synopsis

This special symposium is the premier technical forum for presenting the latest research and development in computational methods, tools and applications at the nano and micro scale, along with the latest suite of commercially available tools helping to engineer the next generation of materials, MEMS, microsystems, semiconductors, sensors and pharmaceuticals.

With the continued miniaturization and blending of technologies, advanced computational techniques in the nano and micro regimes are paramount in the advancement of all high technology regardless of its traditional domain.

Following on the 12 year history of the Modeling and Simulation of Microsystems (MSM) Conference, and the International Conference on Computational Nanotechnology (ICCN), herein we present the world’s most comprehensive forum for the micro and nano multidisciplinary design, modeling and simulation community, with presentations and topics for discussion ranging from theoretical developments through fabrication and industry-oriented applications.

Topics & Application Areas

Online abstract submissions are now being accepted. Proposed topics include, but are not be limited to:

Modeling & simulation of polymer nanostructures
Modeling & simulation nanostructured surfaces
Molecular Modeling
Multiscale Modeling
Image analysis
Analytical data management
High-throughput experiments
Novel modeling methods & theory
Finite & Boundary Element Methods
Process Modeling
MEMS Device Modeling
Device & Circuit Simulation
System & Optimization
Fluidic Device Simulation
Other

Journal Submissions

On-line Journal ‘Sensors & Transducers’

Selected proceedings papers in the Electronics and Microsystems Track (MEMS & NEMS, Sensors & Systems, Micro & Nano Fluidics symposia, and MSM conference) will be reviewed and invited into a Special Issue of the on-line journal ‘Sensors & Transducers’.

For consideration into this Special Issue of the on-line journal ‘Sensors & Transducers’, please select the “Submit to Sensors & Transducers” button during the on-line submission procedure.

Journal of Experimental Nanoscience

Selected Nanotech Proceedings papers will be reviewed and invited into a Special Issue of the Journal of Experimental Nanoscience. The journal provides a showcase for advances in the experimental sciences underlying nanotechnology and nanomaterials.

For consideration into this Special Issue of the Journal of Experimental Nanoscience, please select the “Submit to Journal of Experimental Nanoscience” button during the on-line submission procedure. You may only select a single journal during the submission process.

Molecular Simulation

Selected Nanotech Proceedings papers will be reviewed and invited into a Special Issue of Molecular Simulation. The journal covers all aspects of research related to, or of importance to, molecular modelling and simulation (including informatics, theoretical and experimental work).

For consideration into this Special Issue of Molecular Simulations, please select the “Submit to Molecular Simulation” button during the on-line submission procedure. You may only select a single journal during the submission process.

Program Committee

Technical Program Chair

Gerhard Goldbeck-Wood, Accelrys, Inc. UK

Co-Chairs

Nick Quirke, University College Dublin, Ireland
Wolfgang Windl, Ohio State University, USA
Fiona Case, NSTI, USA

MSM - Microsystem Committee

Narayan R. Aluru, University of Illinois Urbana-Champaign, USA
Stephen F. Bart, Bose Corporation, USA
Bum-Kyoo Choi, Sogang University, Korea
Bernard Courtois, TIMA-CMP, France
Peter Cousseau, Honeywell, USA
Robert W. Dutton, Stanford University, USA
Gary K. Fedder, Carnegie Mellon University, USA
David K. Ferry, Arizona State University, USA
Toshio Fukuda, Nagoya University, Japan
Elena Gaura, Coventry University, UK
Steffen Hardt, Leibniz Universität Hannover, Germany
Andreas Hieke, Ciphergen Biosystems, Inc., USA
Eberhard P. Hofer, University of Ulm, Germany
Michael Judy, Analog Devices, USA
Yozo Kanda, Toyo University, Japan
Jan G. Korvink, University of Freiburg, Germany
Mark E. Law, University of Florida, USA
Mary-Ann Maher, SoftMEMS, USA
Kazunori Matsuda, Tokushima Bunri University, Japan
Chris Menzel, FUJIFILM Dimatix, USA
Tamal Mukherjee, Carnegie Mellon University, USA
Andrzej Napieralski, Technical University of Lodz, Poland
Ruth Pachter, Air Force Research Laboratory, USA
Marcel D. Profirescu, Technical University of Bucharest, Romania
PVM Rao, IIT Delhi, India
Philippe Renaud, Swiss Federal Institute of Technology of Lausanne, Switzerland
Marta Rencz, Technical University of Budapest, Hungary
Bart Romanowicz, NSTI, USA
Siegried Selberherr, Technical University of Vienna, Austria
Sudhama Shastri, ON Semiconductor, USA
Dragica Vasilesca, Arizona State University, USA
Gerhard Wachutka, Technical University of Münich, Germany
Jacob White, Massachusetts Institute of Technology, USA
Thomas Wiegele, BF Goodrich Aerospace, USA
Andreas Wild, Freescale Semiconductor, USA
Wenjing Ye, Georgia Institute of Technology, USA
Xing Zhou, Nanyang Technological University, Singapore

ICCN - Nanotech Committee

Wolfgang S. Bacsa, University of Toulouse, France
Roberto Car, Princeton University, USA
Franco Cerrina, University of Wisconsin - Madison, USA
Robert S. Eisenberg, Rush Medical Center, Chicago, USA
Toshio Fukuda, Nagoya University, Japan
David K. Ferry, Arizona State University, USA
Sharon Glotzer, University of Michigan, USA
William Goddard, CalTech, USA
Gerhard Goldbeck-Wood, Accelrys, Inc., UK
Niels Gronbech-Jensen, UC Davis and Berkeley Laboratory
Karl Hess, University of Illinois at Urbana-Champaign, USA
Hannes Jonsson, University of Washington, USA
Anantha Krishnan, Lawrence Livermore National Laboratory, USA
Alex Liddle, Lawrence Berkeley National Laboratory, USA
Philip Pincus, University of California at Santa Barbara, USA
Serge Prudhomme, University of Texas at Austin, USA
Philippe Renaud, Swiss Federal Institute of Technology of Lausanne
Robert Rudd, Lawrence Livermore National Laboratory, USA
Clayton Teague, National Institute of Standards and Technology, USA
Dragica Vasilesca, Arizona State University, USA
Arthur Voter, Los Alamos National Laboratory, USA
Phillip R. Westmoreland, University of Massachusetts Amherst, USA
Gloria Yueh, Midwestern University, USA