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Nanotechnology sometimes involves mixing something very small
into a larger, more conventional system. For example, mixing
carbon nanotubes into a conventional polymer gives it added
strength. Or, using a carbon nanotube as the channel between
two larger, source-drain contacts creates a transistor with
improved channel mobility. But simulating such systems becomes
a huge challenge. The smaller parts of the system must be
solved with great accuracy–for example, by simulating each
atom within a carbon nanotube. But the same approach can't
possibly be applied to the larger system–for example, to each
atom in the thousands of polymer molecules in a realistic
sample–or the whole problem would be too big to solve!
Multi-scale methods attempt to solve the problem by stitching
together smaller domains (where atomistic models apply) and
larger domains (where continuum models apply) into a coherent
Learn more about multi-scale methods from the resources on
this site, listed below.
Atomistic Alloy Disorder in Nanostructures
4.5 out of 5 stars
26 Feb 2007 | Online Presentations | Contributor(s): Gerhard Klimeck
Electronic structure and quantum transport simulations are typically performed in perfectly ordered semiconductor structures. Bands and modes are defined resulting in quantized conduction and...
Bandstructure in Nanoelectronics
5.0 out of 5 stars
01 Nov 2005 | Online Presentations | Contributor(s): Gerhard Klimeck
This presentation will highlight, for nanoelectronic device examples, how the effective mass approximation breaks down and why the quantum mechanical nature of the atomically resolved material...
BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
0.0 out of 5 stars
04 Jun 2008 | Online Presentations | Contributor(s): Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...
BNC Annual Research Symposium: Nanoscale Energy Conversion
23 Apr 2007 | Online Presentations | Contributor(s): Timothy S Fisher
Computer Simulation of Nanoparticles, Viruses, and Electrical Power-Generating Bacteria
20 Mar 2007 | Online Presentations | Contributor(s): Peter J. Ortoleva
Models of cells and nanometer-scale biosystems are presented that
clarify their physico-chemical characteristics and allow for computer-
aided design of therapeutic and nanotechnical devices....
Engineering the Fiber-Matrix Interface in Carbon Nanotube Composites
23 Mar 2006 | Online Presentations | Contributor(s): Sharon K. Pregler, Yanhong Hu, Susan Sinnott
Particle depositions on polymer and carbon substrates to induce surface chemical
modification are a growing research topic in particle-surface interactions due to
localized deposition energy...
First Principles-based Atomistic and Mesoscale Modeling of Materials
16 Nov 2005 | Online Presentations | Contributor(s): Alejandro Strachan
This tutorial will describe some of the most powerful and widely used techniques for materials modeling including i) first principles quantum mechanics (QM), ii) large-scale molecular dynamics...
First Principles-Based Modeling of materials: Towards Computational Materials Design
20 Apr 2006 | Online Presentations | Contributor(s): Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principles-based interatomic potentials is a powerful tool to uncover and characterize the molecular-level mechanisms that govern the...
Hierarchical Physical Models for Analysis of Electrostatic Nanoelectromechanical Systems (NEMS)
05 Jan 2006 | Online Presentations | Contributor(s): Narayan Aluru
This talk will introduce hierarchical physical models and efficient
computational techniques for coupled analysis of electrical,
mechanical and van der Waals energy domains encountered in...
HPC and Visualization for multimillion atom simulations
20 Jun 2005 | Online Presentations | Contributor(s): Gerhard Klimeck
This presentation gives an overview of the HPC and visulaization efforts involving multi-million atom simulations for the June 2005 NSF site visit to the Network for Computational Nanotechnology.
Ionic Selectivity in Channels: complex biology created by the balance of simple physics
3.5 out of 5 stars
05 Jun 2008 | Online Presentations | Contributor(s): Bob Eisenberg
An important class of biological molecules—proteins called ionic channels—conduct ions (like Na+ , K+ , Ca2+ , and Cl− ) through a narrow tunnel of fixed charge (‘doping’). Ionic channels...
Irradiation and Nanomechanics of Multi-Walled Carbon Nanotubes
4.0 out of 5 stars
23 Mar 2006 | Online Presentations | Contributor(s): Sharon K. Pregler, Susan Sinnott
Irradiation of nanotube structures with electron and ion beams has been used to produce functionalized nanotubes and fundamentally new structures, including junctions. Here, we build on previous...
Microscale Ionic Wind for Local Cooling Enhancement
26 Oct 2007 | Online Presentations | Contributor(s): David B Go
As the electronics industry continues to develop small, highly
functional, mobile devices, new methods of cooling are required to
manage the thermal requirements of the not only the chip but...
Modeling and Simulation of Sub-Micron Thermal Transport
27 Sep 2005 | Online Presentations | Contributor(s): Jayathi Murthy
In recent years, there has been increasing interest in understanding thermal phenomena at the sub-micron scale. Applications include the thermal performance of microelectronic devices,...
Molecular Transport Structures: Elastic Scattering, Vibronic Effects and Beyond
13 Feb 2006 | Online Presentations | Contributor(s): Mark A. Ratner, Abraham Nitzan, Misha Galperin
Current experimental efforts are clarifying quite beautifully the nature of charge transport in so-called molecular junctions, in which a single molecule provides the channel for current flow...
Multiscale Modeling of the Mechanical Behavior of Polymer-Based Nanocomposites
1.0 out of 5 stars
26 Aug 2004 | Online Presentations | Contributor(s): Catalin Picu
Polymers filled with nanoscale fillers (carbon nanotubes or nanoparticles) exhibit enhanced properties compared with the neat polymer and with the polymer filled with micron-sized fillers at same...
Nano-Scale Device Simulations Using PROPHET
22 Jan 2006 | Online Presentations | Contributor(s): Yang Liu, Robert Dutton
These two lectures are aimed to give a practical guide to the use of a
general device simulator
(PROPHET) available on nanoHUB. PROPHET
is a partial differential equation (PDE) solver that...
Nano-Scale Device Simulations Using PROPHET-Part I: Basics
Part I covers the basics of PROPHET,
including the set-up of simulation structures and parameters based on
pre-defined PDE systems.
Nano-Scale Device Simulations Using PROPHET-Part II: PDE Systems
Part II uses examples to
illustrate how to build user-defined PDE systems in PROPHET.
Numerical Aspects of NEGF: The Recursive Green Function Algorithm
20 Aug 2005 | Online Presentations | Contributor(s): Gerhard Klimeck