Advanced Materials & Manufacturing – Page 323

Hybrid molecular dynamics and Navier-Stokes method in complex nanoflow geometries

Borg M.K., Nicholls W., Reese J.M., University of Strathclyde, UK

We present a new hybrid method which applies molecular dynamics (MD) in regions of a computatational domain where nano-scale phenomena occurs, and couple it with a Navier-Stokes continuum formulation where applicable. We employ a domain [...]

The concept of a representative atomic volume for a grain

Gubanov A., Vinogradov O., University of Calgary, CA

The approach in this project is to identify a Representative Atomic Volume (RAV) for a polycrystal grain, namely such grain sizes that the stress-strain relationship remains the same if the number of grains is fixed [...]

Ozonolysis of Indigo: A ab initio study

Solís Correa H.E., Uc V., Universidad Autonoma Metropolitana-Azcapotzalco, MX

The theoretical investigation of the electronic structure calculations of the indigo have been performed with the system of programs Gaussian03, all geometries have been fully optimized with MP2 method using a 3-21G** basis set. These [...]

Monte Carlo Studies of the Effect of Temperature, Si/Al, and Metal Loading on the Templated Synthesis of Pt Nanowires in MOR-type Zeolites

Huertas-Miranda J.A., Martínez-Iñesta M.M., University of Puerto Rico, US

Previous molecular simulation studies in our group using Metropolis Monte Carlo (MMC) technique suggested that lower Si to Al ratios (Si/Al) favored energetically the positioning of Ni atoms inside the one-dimensional main pore channels of [...]

Computed Metallofullerene Yields in the X@C74 and Z@C82 Series

Slanina Z., Akasaka T., Nagase S., Institute for Molecular Science, JP

A series of metallofullerene formations X@Cn with one common cage Cn and variable encapsulated metals X is treated. The equilibrium composition of the reaction mixture is controlled by the encapsulation equilibrium constants and the saturated [...]

A Molecular Dynamics Modeling on Cantilevered Triple-Walled Carbon Nanotube Resonators

Lee J-H., Kwon O-K., Kang J-W, Hwang H-J., Sangmyung University, KR

We introduce intertube interactions of cantilevered (3,3)(8,8)(13,13) triple-walled carbon nanotube resonators via classical molecular dynamics simulations. The fundamental frequencies of TWCNT resonators were less than those of single- and double-walled carbon nanotubes of a given [...]

Simulation and Experiment on 2PC Transmitted Diffraction Grating for GaN LEDs

Jin X., California Polytechnic State University, US

To test 2PC structures by experiment, we affixed 2PC structures onto a hemicylinder of polydimethylsiloxane (PDMS) and placed the sample on a rotating stage with a green laser beam (λ=532nm) incident on the grating structure. [...]

Comparing the Effect of 2nd Row Dopants on the Carbon Support to improve Pt Catalytic Activity and Durability

Groves M.N., Chan A.S.W., Malardier-Jugroot C., Jugroot M., Malardier-Jugroot C., Royal Military College of Canada, CA

This work outlines improvements to the Pt catalyst durability and activity by modifying the carbon catalyst support for use in the proton exchange membrane fuel cell. Computational methods have shown that nitrogen and boron dopants [...]

Computer Simulations of CrO2 as a Spin Polarized Material for Spintronics

Kaur R., Mallia G., Yates K.A., Harrison N.M., Imperial College London, UK

Despite theoretical predictions of chromium dioxide being a half-metallic ferromagnet. Devices based on chromium dioxide have performed poorly. One major issue is the influence of defects on the electronic structure and magnetic properties as well [...]

Polymer Simulation in a Microfluidic Entropic Trap

Kallemov B., Trebotich D., Miller G.H., Lawrence Berkeley Natinal Laboratory, US

We have developed a novel algorithm for the simulation of polymer-laden flows in microfluidic devices. Our algorithm is based on a hybridization of high order accurate continuum and particle methods. The continuum method provides the [...]