## Papers:

### Atomic-Level Description of Stress in Dense Polymeric Systems

A new framework is being developed to describe stress production and relaxation in dnse polymeric systems. Stress is traditionally defined on the molecular scale, with the chaines being regarded as entropic springs. In this view, [...]

### Enhanced Structure at the Interface Between the Polymer Matrix and Spherical Nanoparticles in Polymer Based Nanocomposites

The effect of a curved solid wall on the conformations of long, flexible polymer chains is studied in a dense polymer system by means of lattice Monte Carlo simulations. The differences with respect to the [...]

### On the Best Performance of Interacting Agents

Nanotechnology is dependent on harnessing effects of emergent systems, as it relies on the process of taking collections of molecules or individual atoms as building blocks and forming them into useful objects. Emergence can often [...]

### Ab Initio Molecular Dynamics Simulation on Structure and Strength of Si/Al Interface

It is of great importance to clarify the atomic structure and strength of interfaces between metal and Si substrate in an electronic device. While interaction between atoms near the interface is complicated, ab initio molecular [...]

### Phase transition induced hydrodynamic instability

Instabilities leading to oscillations in some particular properties of a system are intimately related to pattern formation. Nontrivial patterns form spontaneously as a result of the occurrence and propagation of the fronts of instability. These [...]

### Energy-Band Structure of Strained Indirect Gap Semiconductor: A k . p Method

A strain Hamiltonian Hst, associated with a sps* k.p Hamiltonian Hkp is used to descibe the valence band and the first two conduction bands of a strained indirect semiconductor. Hst takes into accoutn the Bir-Pikus [...]

### Ab Initio Simulation on Ideal Shear Strength of Silicon

Single crystal of silicon is commonly used for the substrate of electronic devices. Large stress is induced in the substrate due to thermal mismatch of device component. It is well known that a defect such [...]

### Searching for a New Type of Surface Percolation on a 3D lattice

We consider a new surface percolation problem on a 3D simple cubic lattice through numerical simulation. In this problem, randomly occupied surfaces initially form an inﬁnite cluster at p = 0.21, where p is the [...]

### Molecular Dynamics Simulation on Characteristics of Nano-sized Nickel Aluminide Dispersoids in Aluminum Matrix

Molecular dynamics simulations were performed on the morphology of the interfaces between intermetallic nano-sized dispersoids of Ni3Al and NiAl, and a pure aluminum matrix. The lattice constants of dispersoids were initially set to be identical [...]

### Structuring Knowledge Project in Nanotechnology Materials Program – Construction of the Knowledge Infrastructure for Nano-materials and Devices

Adschiri T., Kitao O., Komiyama H., Miyahara M., Ogawa T., Watanabe E., Yamaguchi Y., Yano Y., Yasuda H.,

*The University of Tokyo, JP*The Ministry of Economy, Trade, and Industry, JAPAN has just launched a long-term national program on nanotechnology materials (NMs). This program consists of 8 projects (PJs), and “Structuring Knowledge (SK)” PJ plays an extremely important [...]

### A Systematic Search for New Scintillators using Electronic Structure Calculations

A systematic study of several hundred inorganic crystal structures have been performed by means of electronic structure calculations with the goal of finding potential new scintillator materials for synthesis and testing. All X-ray or neutron [...]

### Computer Simulation of Electron Energy States for Three-Dimensional InAs/GaAs Semiconductor Quantum Rings

In this article we study the electron energy states for three-dimensional (3D) semiconductor quantum rings. Our model formulation includes: (i) the effective one-band Hamiltonian approximation, (ii) the position and energy dependent quasi-particle effective mass approximation, [...]

### Growth Kinetics of Gold Nanoparticles

Briano J.G., Castro M.E., Irizarry R., Ishikawa Y., Murillo L.E., Solá L., Vicuña E., Viera O.,

*University of Puerto Rico, US*We have measured the growth kinetics of gold nanoparticles in real time. Gold nanoparticles were formed from the reduction of gold (III) in aqueous solution and monitored with a stopped-flow reactor equipped with a diode [...]

### Real Time Kinetic Measurements of Silver Nanocluster Growth

Briano J.G., Castro M.E., Castro W., Irizarry R., Ishikawa Y., Mercado L., Solá L., Vicuña E.,

*University of Puerto Rico, US*Metallic clusters of noble metals are of tremendous technological importance due to their conduction properties, size, low reactivity and optical properties. Clusters containing as few as two and four silver atoms have been prepared in [...]

### Density Functional Calculations as a Tool for the Characterization of Ultra Thin Organic Films: Synthesis and spectroscopic characterization of RDX monolayers on glass substrates

Castro M.E., Chamberlain R.T., Cotte I., Garcia J., Hernandez S.P., Lareau R., Mina N., Torres P.,

*The University of Puerto Rico, US*Density functional theory calculations (DFT), Raman and atomic force microscopy (AFM) were employed to study the surface chemistry of ultra thin films of RDX on glass substrates. The preparation method played a major role in [...]

### Coupling between Nanoscale and Microscale Modeling for MicroFluidic Devices

Evaluation of microfluidic device and sensor designs using continuum modeling is a valuable method, but becomes more complex if nanoscale or molecular level physics must be included in the model. Recently, we have undertaken an [...]

### Analysis of Phonon Dispersion Relations from Atom Model to Continuum Theory

The phonon dispersion relations calculated by atomic model: shell model and ab initio, and by microcontinuum theory are introduced in this paper. It is found that both atomic models and microcontinuum theory can describe the [...]

### Nanocrater Formation via Coulomb Explosion Initiated by Impingement of Highly Charged Xenon Ions with Silicon Surface

Insepov Z., Sekioka T., Terasawa M., Valuev A.A., Yamada I.,

*Moscow Institute of Physics and Technology, RU*The aim of this work is to study the dynamics of nanocrater formation induced by Coulomb explosion. The Molecular Dynamics (MD) method is used with realistic interaction potentials. The time and space distribution of density, [...]

### X-ray Absorption Near Edge Structures at the L3,2 and M3,2 edges: A probe for the electronic behavior of metal nanostructures

We present a comparison of the calculation and experiment results of the X-ray Absorption Near Edge Structures (XANES) of the L 3,2-edges and the M 3,2 -edges of representative 5d metals. Emphasis is placed on [...]

### Molecular Dynamics Study on Deposition Behaviors of Au Nanocluster on Substrates of Different Orientation

Effects of the substrate orientation on the homo-epitaxial rearrangement of the deposited Au cluster were studied by molecular dynamics (MD) simulation using embedded-atom method (EAM) potential. (011), (001), and (111) low indexed surfaces were used [...]

### Metastable Site in Amorphous Carbon Lattice Generated by Rapid Quenching of Liquid Diamond

Formation of amorphous structure of carbon by rapid quenching of the liquid phase was investigated by molecular dynamic (MD) simulation using Tersoff’s empirical potential. Physical properties of crystalline diamond, such as lattice parameter, surface energy [...]

### Computations of Nanotubes as Agents for Molecular Electronics: Narrow Nanotubes Related to C36, C32, C20, and C16

Very recently, narrow nanotubes have been observed with diameter of 5 A and even with a diameter of 4 A. It has been supposed that the narrow nanotubes are closed by fragments of C36 and [...]

### Finite Size Scaling in Quantum Mechanics

We present the finite size scaling method for studying the critical behavior of a quantum Hamiltonian H(l1,...,lk) as a function of a set of parameters {lk}. In this context, critical means the values of {lk} [...]

### The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study

The molecular and electronic structures of pristine and oxidized [n]cyclacenes (n=6,12) as building element of (n,0) carbon nanotubes have been theoretically investigated. Geometry optimizations have been performed at the B3LYP/6-31G density functional level of theory. [...]

Journal: TechConnect Briefs

Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Published: April 22, 2002

Industry sector: Advanced Materials & Manufacturing

Topics: Informatics, Modeling & Simulation

ISBN: 0-9708275-6-3