Informatics, Modeling & Simulation – Page 57

Solid Modeling of Nanoscale Artifacts

Rao P.V.M., Sharma M., Venugopal R., IIT Delhi, IN

Solid modeling involves creation and manipulation of complete and unambiguous mathematical representations of 3-D objects. The purpose of such representation is to provide tools for visualization, calculation of geometric properties and realization by design and [...]

Influence of Number of Washing on the Characteristic of Nanocrystalline Copper Oxide Powders

Ramli I., Muhammad E.N., Abdullah A.H., Taufiq-Yap Y.H., Abdul Hamid S.B., Abdullah A.H., University Putra Malaysia, MY

in this, effect of number of washing on the characteristic of copper oxide catalyst has been carried out. The samples were prepared by precipitation of copper (II) nitrate trihydrate with an aqueous solution of sodium [...]

A Carbon Nanotube-Based Sensor for Measuring Forces Developed by Cells

Roman C., Ciontu F., Courtois B., Tima Laboratory, FR

We propose and validate through atomistic modeling and simulation a novel carbon nanotube-based sensor for measuring forces in the pico-Newton range, distributed over lengths ranging from nano-meters up to micro-meters. The mechanical behavior is modeled [...]

Kinetics of Microdomain Structures in Multi-Phase Polymer-Liquid Crystalline Materials

Das S.K., Rey A.D., McGill University, CA

A mesoscopic kinetic model for phase separation in the presence of liquid crystalline order has been formulated, and solved using high performance numerical methods. The thermodynamic phase diagram on temperature-polymer concentration plane indicates the presence [...]

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 [...]

Impact Induced Desorption of Large Molecular Structures from Graphitic Substrates

Webb R.P., Kirkby K.J., Advanced Technology Institute, UK

We use molecular dynamics computer simulation to show how the impact of a C60 molecule on a garphite surface can cause an acoustic wave across the surface of the substrate which is strong enough to [...]

Hybrid Atomistic-Continuum Fluid Mechanics

Werder T., Walther J.H., Kotsalis E., Gonnet P., Koumoutsakos P., ETH Zürich, CH

We outline a multiscale algorithm for the simulation of dense uids that couples molecular dynamics and continuum fluid dynamics. The coupling between the two models is realized by a common overlap domain and by the [...]

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 [...]

First-Principles Molecular-Dynamics Simulations of a Hydrous Silica Melt: Hydrogen Diffusion Mechanisms and Electronic Properties

Pohlmann M., Schober H., Benoit M., Kob W., Institut Laue-Langevin, FR

We study a sample of liquid silica containing 3.84 wt.% H20 with ab initio molecular dynamics simulation in its liquid state at temperatures of 3000 K and 3500 K. at these temperatures the liquid can [...]

Wetting and Hydrophobicity of Nanoscale Systems with Impurities

Gonnet P., Zimmerli U., Walther J.H., Werder T., Koumoutsakos P., ETH Zürich, CH

Molecular dynamics simulations are performed to study the influence of surface and fluid impurities on water-carbon interfaces. In order to quantify these interactions we consider both the canonical problem of wetting of a doped flat [...]