Informatics, Modeling & Simulation – Page 42

Conduction Properties of BN-doped Fullerene Chain Obtained by Density Functional Calculations

Krainara N., Luksirikul P., Sirijaraensre J., Pantu P., Limtrakul J., Kasetsart University, TH

Carbon-based molecules such as fullerenes and carbon nanotubes, have attracted the attention of researchers because of their unique mechanical, and electronic properties and potential applications in a wide variety of areas of nanotechnology. The substitution [...]

Pseudopotential theory of electronic excitations in semiconductor nanostructures

Franceschetti A., Troparevsky M.C., National Renewable Energy Laboratory, US

The calculation of the optical and electronic properties of semiconductor nanopstructures is still based for the most part on highly approximated, continuum-like models such as the effective-mass approximation. These models do not take into account [...]

Quantum Design of Complex Nanostructured Electronic Materials

Williamson A.J., Lawrence Livermore National Laboratory, US

Over the last decade, our ability to predict the fundamental properties of nanoscale building blocks such as quantum dots, wires, and slabs has improved dramatically. In particular, first principles modeling techniques can now routinely predict [...]

Investigation of Mechanical Strength of the Nanoshell of Bacteriophage Phi-29

Han C-N, Chou C.Y., Chiang K.N., National Tsing Hua University, Taiwan, TW

In this research, by using the analytical solution (method 1, method 2) and finite element method that include three approaches were proposed to find the stress in the nanoshell when phi-29 packages the dsDNA. Method [...]

Efficient DSMC Modeling Techniques for Micro/Nano Gas Flows

Masters N., Ye W., Georgia Institute of Technology, US

An efficient DSMC technique for modeling of low-speed gas flows has been developed. THis technique greatly reduces the inherent DSMC noise and thus is suitable for modeling micro/nano gas flows whose typical velocities are below [...]

Computational Screening of Metallofullerenes for Nanoscience

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

The objects of fullerene science - fullerenes, metallofullerenes & other fullerene endohedrals, and nanotubes - represent promising candidates for nanoscience and nanotechnology applications. The emerging concepts are illustrated on C74-based endohedrals, especially Ca@C74, Sr@C74, and [...]

The Innitial Reverse-Bias Injecting P+-N Junction Mode in P+-N-P+- Structures with Punch-Through

Mats I., Diatex, Selected Texno-Fix, CA

The Volt-Ampere Characteristics (VAC)s of P+NP+-structures in the schemes with floating base and short-cut p+-n junction (emitter) in punch-through modes were calculated before. It is important to research a behavior for similar structures but with [...]

Molecular Dynamics Simulations of Nonvolatile Carbon Nanotube Shuttle Memory

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

We propose a novel carbon-nanotube (CNT)-based nonvolatile memory, which can serve as a key building block for molecular-scale computers and perform molecular dynamics simulations to investigate the dynamic operations of a double-walled CNT memory. We [...]

Deformation of Carbon Nanotube Oscillators Encapsulating Cu Nanowires

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

Pure carbon nanotube (CNT) oscillators are compared to CNT oscillator encapsulating copper nanowire (M@CNT) by molecular dynamics simulations. The excess forces of the Cu@CNT oscillator are slightly higher than that of the CNT oscillator and [...]

Nonequilibrium molecular dynamics simulation for size effects on thermal conductivity of silicon nanostructures

Liu X.J., Yang J.P., Yang Y-W, Yang J.P., Yang Y-W, Nanyang Technological University, SG

The thermal conductivity of silicon nanostructures was investigated using the Tersoff potential based Nonequilibrium molecular dynamics (NEMD) simulation approach. In such bond-order NEMD simulation model, the quality of the Tersoff potential for heat transport of [...]