
Atomistic Alloy Disorder in Nanostructures
26 Feb 2007   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 discrete states. But what if the material is fundamentally disordered? What if the disorder is at the...

Bandstructure in Nanoelectronics
01 Nov 2005   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 needs to be included in the device modeling. Atomistic bandstructure effects in resonant tunneling...

BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008   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 upcoming year.

BNC Annual Research Symposium: Nanoscale Energy Conversion
23 Apr 2007   Contributor(s):: Timothy S Fisher
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 upcoming year.

Computer Simulation of Nanoparticles, Viruses, and Electrical PowerGenerating Bacteria
20 Mar 2007 
Models of cells and nanometerscale biosystems are presented that clarify their physicochemical characteristics and allow for computer aided design of therapeutic and nanotechnical devices. Multiscale techniques are used to obtain rigorous, coarsegrained equations for the migration and...

Engineering the FiberMatrix Interface in Carbon Nanotube Composites
23 Mar 2006   Contributor(s):: Sharon Pregler, Yanhong Hu, Susan Sinnott
Particle depositions on polymer and carbon substrates to induce surface chemical modification are a growing research topic in particlesurface interactions due to localized deposition energy and the high density of molecules impacting the surface. Previous simulations have shown that particle...

First Principlesbased Atomistic and Mesoscale Modeling of Materials
01 Dec 2005   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) largescale molecular dynamics (MD) simulations and iii) mesoscale modeling, together with the strategies to bridge between them....

First PrinciplesBased Modeling of materials: Towards Computational Materials Design
20 Apr 2006   Contributor(s):: Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principlesbased interatomic potentials is a powerful tool to uncover and characterize the molecularlevel mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to...

Hierarchical Physical Models for Analysis of Electrostatic Nanoelectromechanical Systems (NEMS)
05 Jan 2006   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 Nanoelectromechanical Systems (NEMS). Numerical results will be presented for several silicon...

HPC and Visualization for multimillion atom simulations
21 Jun 2005   Contributor(s):: Gerhard Klimeck
This presentation gives an overview of the HPC and visulaization efforts involving multimillion atom simulations for the June 2005 NSF site visit to the Network for Computational Nanotechnology.

Illinois 2007 NanoBio Workshop with nanoHUB Summer School and User Forum
27 Apr 2007   Contributor(s):: Narayan Aluru, Eric Jakobsson, Umberto Ravaioli, Dave Mattson, Gerhard Klimeck, Michael McLennan
This summer, on the campus of the University of Illinois, the NCDBN and NCN@UIUC will hold a scientific meeting on "Experimental and Computational Approaches to Understanding Membrane Assemblies and Permeation," a nanoHUB user forum, and a summer school on "Multiscale Theory, Simulation, and...

Ionic Selectivity in Channels: complex biology created by the balance of simple physics
05 Jun 2008   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 control the movement of electric charge and current across biological membranes and so play a role in...

Irradiation and Nanomechanics of MultiWalled Carbon Nanotubes
23 Mar 2006   Contributor(s):: Sharon 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 studies to investigate the lowenergy electron and ion (Ar and CF3) beam irradiation of triple walled...

Microscale Ionic Wind for Local Cooling Enhancement
26 Oct 2007   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 the entire system. Comfortable skin temperatures, small form factors, and limited power consumption are...

Modeling and Simulation of SubMicron Thermal Transport
26 Sep 2005   Contributor(s):: Jayathi Murthy
In recent years, there has been increasing interest in understanding thermal phenomena at the submicron scale. Applications include the thermal performance of microelectronic devices, thermoelectric energy conversion, ultrafast laser machining and many others. It is now accepted that...

Molecular Transport Structures: Elastic Scattering, Vibronic Effects and Beyond
13 Feb 2006   Contributor(s):: Mark Ratner, Abraham Nitzan,
Current experimental efforts are clarifying quite beautifully the nature of charge transport in socalled molecular junctions, in which a single molecule provides the channel for current flow between two electrodes. The theoretical modeling of such structures is challenging, because of the...

Multiscale Modeling of the Mechanical Behavior of PolymerBased Nanocomposites
25 Mar 2004 
Polymers filled with nanoscale fillers (carbon nanotubes or nanoparticles) exhibit enhanced properties compared with the neat polymer and with the polymer filled with micronsized fillers at same volume fraction. Most interestingly, combinations of exceptional properties may be obtained as, for...

NanoScale Device Simulations Using PROPHET
20 Jan 2006   Contributor(s):: yang liu,
These two lectures are aimed to give a practical guide to the use of ageneral device simulator (PROPHET) available on nanoHUB. PROPHETis a partial differential equation (PDE) solver that offers usersthe flexibility of integrating new models and equations for theirnanodevice simulations. The...

NanoScale Device Simulations Using PROPHETPart I: Basics
20 Jan 2006   Contributor(s):: yang liu,
Part I covers the basics of PROPHET,including the setup of simulation structures and parameters based onpredefined PDE systems.

NanoScale Device Simulations Using PROPHETPart II: PDE Systems
20 Jan 2006   Contributor(s):: yang liu,
Part II uses examples toillustrate how to build userdefined PDE systems in PROPHET.