Papers:
Electronic Structure Modifications Induced by Nanosize Lattice Imperfections in Molecular Crystals
A first-principles theoretical modeling of basic defects such as a molecular vacancy, a vacancy dimer, an edge dislocation, and a nano-crack in organic molecular crystals, particularly solid RDX (C3H6N6O6) and PETN (C5H8N4O12), is presented. It [...]
Report on the Modeling of the Large MIS Cans
Changes in gas composition and gas pressure for closed systems containing plutonium dioxide and water are studied using a model that incorporates both radiolysis and chemical reactions. The model is used to investigate the behavior [...]
Chemical Decomposition of Solid Cyclotrimethylene Trinitramine
Quantum-chemical simulations of the thermal decomposition of solid RDX at the Hartree-Fock level are performed. It is shown that a rupture of the N-NO2 chemical bond requires less energy for an isolated molecule than for [...]
Nanotube Tunneling as a Consequence of Probable Discrete Trajectories
It has been recently reported that the electrical charge in a semiconductive carbon nanotube is not evenly distributed, but is divided into charge "islands [1,2]." A clear understanding of tunneling phenomena can be useful to [...]
DNA Machines for Molecular Self-Assembly
The molecular recognition properties of DNA are used to construct and power two prototype nanomachines, a pair of molecular tweezers and a nanoactuator. The motion of these machines is driven by hybridization with DNA "fuel" [...]
Thermodynamic Behaviors of Nano-Sized Au Clusters on the (001) Surface
We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find [...]
Atomistic Simulations of Wetting and Spreading in Metal Systems
Using molecular dynamics (MD) simulations, we examine wetting and spreading in metallic systems as described by the embedded atom method (EAM). We first discuss a common shortcoming of EAM potentials for describing metal surfaces and [...]
A Signal Processing Approach for the Analysis of Mechanism of Surface Generation in EDM
For a superior analysis of mechanism of erosion and surface generation in EDM, the surface profile is analysed using a signal analysis technique namely its autocorrelation function. The correlation length thus evaluated and the roughness [...]
Dynamics and Friction at Incommensurate Contacting Surfaces
Fasolino A., Consoli L., Knops H.J.F., Research Institute for Materials, Institute of Theoretical Physics, University of Nijmegen, NL
We study the mechanisms for dissipation of mechanical energy during the sliding of two bodies against each other, namely the origin of friction at an atomic scale. We consider the most likely case of incommensurate [...]
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
Published: March 19, 2001
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-3-9