Papers:
Wetting and Hydrophobicity of Nanoscale Systems with Impurities
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 [...]
First-Principles Molecular-Dynamics Simulations of a Hydrous Silica Melt: Hydrogen Diffusion Mechanisms and Electronic Properties
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 [...]
Dynamic, Transport, and Mechanical Properties of Polymer Nanocomposites and Nanocomposite Solid Polymer Electrolytes
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 [...]
Hybrid Atomistic-Continuum Fluid Mechanics
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 [...]
Impact Induced Desorption of Large Molecular Structures from Graphitic Substrates
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 [...]
Multiscale modeling in Nanotechnology
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 [...]
Kinetics of Microdomain Structures in Multi-Phase Polymer-Liquid Crystalline Materials
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 [...]
A Carbon Nanotube-Based Sensor for Measuring Forces Developed by Cells
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 [...]
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 [...]
Solid Modeling of Nanoscale Artifacts
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 [...]
Modeling and Simulation of Tubular Nanowires
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, [...]
Orientation E®ects of Elastic-Plastic Deformation at Surfaces: Nanoindentation of Nickel Single Crystals
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 of PDMS – Silica Nanocomposites
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 [...]
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 [...]
Design and Development of Nano-reinforced Bonds and Interfaces
This investigation focuses on the design and development of nano-reinforced adhesively-bonded high performance joints. The influence of homogeneous dispersion of carbon nanotubes and alumina nanoparticles on the cohesive strength, interfacial properties and mechanical behaviour of [...]
Numerical Simulation of Electronic Properties in Quantum Dot Hheterostructures
Because of the strong dependence of energy level on the geometry and sizes, the quantum dots are perfect candidates as high efficiency photovoltaic solar cells. Efficiency of 63.2% solar cell has been predicted by theoretical [...]
2D Quantum Mechanical Device Modeling and Simulation: Single and Multi-fin FinFET
A two-dimensional quantum mechanical modeling has been performed to simulate a nano-scale FinFET by obtaining the self-consistent solution of coupled Poisson and Schrödinger equations. Calculated current-voltage (I-V) curves are carefully compared with experimental data to [...]
Kinetic Monte Carlo Modeling of Boron Diffusion in Si Crystalline Materials
In this paper, we report a lattice-free kinetic Monte Carlo (KMC) result of boron diffusion at low temperatures 450o and 550o with vacancy + interstitialcy mechanism or vacancy + kick-out one with dilute self-interstitials (I) [...]
A Study of the Threshold Voltage Variations for Ultra-thin Body Double Gate SOI MOSFETs
Double gate silicon on insulator (SOI) devices are more and more attractive for sub-50 nm ultra-large scaled integrated (ULSI) circuits manufacturing. The double gate SOI devices, owing to a difficulty of manufacturing uniformity, suffer fluctuations [...]
Journal: TechConnect Briefs
Volume: 3, Technical Proceedings of the 2004 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: March 7, 2004
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9728422-9-2