Informatics, Modeling & Simulation – Page 75

Atomistic Simulations of Wetting and Spreading in Metal Systems

Webb III E.B., Grest G.S., Sandia National Laboratories, US

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 [...]

Thermodynamic Behaviors of Nano-Sized Au Clusters on the (001) Surface

Namkung M., Wincheski R.A., NASA Langley Research Center, US

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 [...]

DNA Machines for Molecular Self-Assembly

Simmel F.C., Yurke B., Bell Laboratories, Lucent Technologies, US

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" [...]

Nanotube Tunneling as a Consequence of Probable Discrete Trajectories

Robinson D., NASA Glenn Research Center, US

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 [...]

Chemical Decomposition of Solid Cyclotrimethylene Trinitramine

Kuklja M.M., Michigan Technological University, US

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 [...]

Report on the Modeling of the Large MIS Cans

Moody E.W., Lyman J., Veirs D.K., Los Alamos National Laboratory, US

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 [...]

Electronic Structure Modifications Induced by Nanosize Lattice Imperfections in Molecular Crystals

Kuklja M.M., Michigan Technological University, US

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 [...]

Molecules and Molecular Materials

Simulation Studies of Channels in Biological Membranes

Henderson D., Busath D.D., Rowley R.L., Crozier P.S., Boda D., Brigham Young University, US

The results of our recent studies of the selectivity of a calcium channel by means of a Monte Carlo simulation and of the conductance of ions in a model channel by means of a molecular [...]

Mechanisms of Selectivity in Biological Ion Channels

Nonner W., University of Miami, US

Ca, K and Na channels of biological membrandes are proteins that pass ions through a molecular pore, thereby selecting particular ions of biological importance. We repore here theoretical work suggesting that interactions among charged hard [...]