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Fouling Mechanisms in Y-shaped Carbon Nanotubes
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04 Apr 2007 | | Contributor(s):: Jason Myers, SeongJun Heo, Susan Sinnott
In the modern pharmaceutical and chemical industries, solutions of extremely high purity are needed. Current filtration methods are reaching the limits of their abilities, so new filters must be developed. One possible filter is a Y-shaped carbon nanotube (Y-tube). By changing the sizes of the...
Computer Simulation of Nanoparticles, Viruses, and Electrical Power-Generating Bacteria
20 Mar 2007 | | 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. Multiscale techniques are used to obtain rigorous, coarse-grained equations for the migration and...
Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial
01 Feb 2007 | | Contributor(s):: Alejandro Strachan
Molecular dynamics (MD) is a powerful technique to characterize the fundamental, atomic-level processes that govern materials behavior and is playing an important role in our understanding of the new phenomena that arises in nanoscale and nanostructured materials and result in their unique...
Potassium Channels: Conduction, Selectivity, Blockage, Inactivation, and Gating
03 Nov 2006 | | Contributor(s):: Benoit Roux, NCN at Northwestern University
The determination of the structure of the KcsA K+ channel fromStreptomyces lividan has made it possible to investigate the functionof a biological channel at the atomic level. Because of its structuralsimilarity with eukaryotic K-channels, investigations of KcsA areexpected to help understand a...
24 Jul 2006 | | Contributor(s):: Wen-Dung Hsu, SeongJun Heo, jing xu, Susan Sinnott
Reactive Empirical Bond-Order (REBO) potential is a many-body expression optimized for modeling covalently bonded materials, such as carbon and silicon, in large-scale atomistic simulations
24 Jul 2006 | | Contributor(s):: Kunal Shah, Patrick Chiu, jing xu, Susan Sinnott
Parallel Molecular Dynamics (MD) code that models surfactant structures in water and at liquid/solid interfaces.
Molecular Workbench: An Interface to the Molecular World
25 Jun 2006 | | Contributor(s):: Charles Xie
The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation engines that compute and visualize the motion of particles interacting through force fields, in both 2D and...
nano-Materials Simulation Toolkit
08 Aug 2006 | | Contributor(s):: Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri
Molecular Dynamics simulations of nano-materials
15 Jun 2004 | | Contributor(s):: Susan Sinnott
REBO Nanofluidics Exercise
10 May 2006 | | Contributor(s):: Susan Sinnott, Hetal Patel
Nanofluidics exercise showing the variation of energy and positionof methane and butane molecules flowing through an opened carbonnanotube as the system temperature and the length of the nanotubeare varied.
Structure and Ion Permeation of the Gramicidin Channel using Molecular Dynamics
12 Apr 2004 | | Contributor(s):: Toby Allen
Molecular dynamics (MD) has become an essential tool for obtaining microscopic insight into biological function. The gramicidin channel as an excellent benchmark system for this purpose. Using extensive MD simulations with explicit solvent and membrane, we determine the backbone structure and...