Informatics, Modeling & Simulation – Page 27

Application of Computational Chemistry to Nanotechnological Problems

Gusarov S., Kovalenko A., National Institute for Nanotechnology, CA

Computer modeling and simulation are crucial in understanding and controlling structure-property relations by explaining experimental data and by revealing critical conceptual issues about the underlying mechanisms whose resolution requires excessive experimentation. There is a great [...]

Simulation of Self-Assemblig Monolayers of Complicated Organic Molecules at the Interface

Fefelov V.F., Gorbunov V.A., Myshlyavtsev A.V., Myshlyavtseva M.D., Myshlyavtseva M.D., Omsk State Technical University, RU

In present paper we construct and study the simple model of self-assembled monolayer (SAM) with several different orientations of complicated organic molecules with respect to interface. In order to study the model we used transfer-matrix [...]

The Simplest Model of Multisite Adsorption of Molecules with Different Orientation in Adlayer

Fefelov V.F., Gorbunov V.A., Myshlyavtsev A.V., Myshlyavtseva M.D., Myshlyavtseva M.D., Omsk State Technical University, RU

The aim of the work is construction and study of the simplest model of multisite adsorption of molecules with different orientation in adlayer. To construct the model lattice gas (LG) model is used. In the [...]

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. [...]