US – Page 390 – TechConnect Briefs

Optical Absorption Modeling of Arbitrary Shaped Nanoparticles

Mullin P., Kozlowski G., Kozlowski P.G., Kozlowski G., Kozlowski P.G., Busbee J.D., Jones J.G., Wright State University, US

A method for modeling the optical absorption spectra of nanosize metal particles is demonstrated. Computer software has been developed to generate the absorption spectra from the particles geometry and material properties. The software breaks the [...]

Modeling of PDMS – Silica Nanocomposites

Smith G.D., Smith J.S., Smith G.D., Smith J.S., Borodin O., University of Utah, US

A hydrogen bonding pathway between polydimethylsiloxane (PDMS) and hydroxyl groups on a silica surface was studied using quantum chemistry calculations of disiloxane and hexamethyldisiloxane molecules with small silica clusters. A newly developed classical force field [...]

Orientation E®ects of Elastic-Plastic Deformation at Surfaces: Nanoindentation of Nickel Single Crystals

Kum O., Clemson University, US

Orientation effects in nanomechanical properties at the surfaces with molecular dyanmics were observed as a function of indenter size and indenter speed in three crystal orientations: 100, 110, and 111. The force vs displacement curves [...]

Modeling and Simulation of Tubular Nanowires

Buldum A., The University of Akron, US

Metallic nanowires have attracted great interest due to their interesting low-dimensional physics and due to possible future technological applications. Most of the previous investigations were related with quantum point contacts and atomic scale nanowires. Recently, [...]

Multiscale modeling in Nanotechnology

Maiti A., Accelrys Inc., US

Technologically important nanomaterials come in all shapes and sizes. They can range from small molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation, computer modeling of [...]

Dynamic, Transport, and Mechanical Properties of Polymer Nanocomposites and Nanocomposite Solid Polymer Electrolytes

Borodin O., Smith G.D., Bedrov D., Bardenhagen S.G., Nairn J., University of Utah, US

Molecular dynamics simulations have been performed on PEO-based polymer nanocomposites and nanocomposite polymer electrolytes. MD simulations revealed that the PEO density is significantly perturbed by TiO2 surfaces, PEO and ion dynamics in the vicinity of [...]

Translating the Integration Challenges to Molecular Device Requirements – Analysis of Scaling Constraints in Molecular Random Access Memories

Amsinck C.J., Di Spigna N.H., Nackashi D.P., Franzon P.D., North Carolina State University, US

Integrating molecular memory devices into large scale arrays is a key requirement for translating the miniature size of molecular devices into ultradense memory systems. This in turn imposes constraints on the individual molecular memory devices. [...]

Fault Detection and Diagnosis Techniques for Molecular Computing

Tahoori M.B., Mitra S., Northeastern University, US

Fault detection and diagnosis techniques that are essential for defect tolerance, fault tolerance and self-repair of molecular computing systems are discussed. These techniques enable robust molecular computing system design protected from manufacturing defects and run-time [...]

Valence-band Energies of GaAs/AlGaAs and InGaAs/InP V-groove [1-10] Quantum Wires

Lassen B., Lew Yan Voon L.C., Melnik R., Willatzen M., Worcester Polytechnic Institute, US

Comparison between the Burt-Foreman and Luttinger-Kohn valence-band Hamiltonians have been performed for realistic V-groove GaAs/AlGaAs and InGaAs/InP quantum wires. Significant differences in band structure is only found for InGaAs/InP quantum wires.

Discontinuous Gold Films for Nanocell Memories

Nackashi D.P., Di Spigna N.H., Winick D.A., Amsinck C.J., Cheng L., Tour J.M., Franzon P.D., North Carolina State University, US

An important component to the nanocell, among other self-assembled networks, is the fabrication of a framework by which molecular elements can be interconnected. This framework must be nanometric in scale, created in a material suitable [...]