computer simulation – TechConnect Briefs

Mathematical modeling and computer simulation of Brownian motion and hybridization of nanoparticle-bioprobe-polymer complexes in the low concentration limit

Toth A., Banky D., Grolmusz V., Eotvos University, HU

We present a mathematical model and the computer simulation of Brownian motion of nanoparticle-bioprobe-polymer contrast agent complexes and their hybridization to immobilized targets. Our model is a stochastic counterpart of the continuous model presented in [...]

Structural Stability of Hydrogen Storage Materials

Katagiri M., Onodera H., Ogawa H., National Institute for Materials Science, JP

Elastic instability by hydrogenation and hydrogen diffusion are studied by molecular dynamics method. The bulk modulus instability causes the anorphization by hydrogenation. The atomic relaxation reduces the pressure fluctuation terms i n the elastic constant, [...]

Multiscale Modeling of Polymer Based Nanomaterials

Smith G.D., Smith J.S., Bedrov D., Borodin O., Smith G.D., Smith J.S., University of Utah, US

In materials design and engineering there is a need for fundamental information that spans large scales of time and distances, from the quantum chemical nature of interactions to the macroscopic mechanical, and electrical properties. In [...]

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 [...]

InAs/GaAs Quantum Ring in Energy Dependent Quasi Particle Effective Mass Approximation

Filikhin I., Suslov V.M., Deyneka E., Vlahovic B., North Carolina Central University, US

Considered is three-dimensional In/As quantum ring using energy dependent quasi-particle-effective-mass approximation. This model was first used by Y. Li et al. (Y. Li, O. Voskoboynikov, C.P. Lee, 2002 Technical Proceedings of International Conference on Modeling [...]

Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes: C94 IPR Set

Zhao X., Slanina Z., Goto H., Osawa E., Toyohashi University of Technology, JP

The complete set of 134 isolated-pentagon-rule (IPR) isomers of C94 has been studied by the SAM1, PM3, AM1, and MNDO quantum-chemical methods, MM3 force field method, ab initio HF/4-31G SCF calculation and density functional theory [...]

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

Li Y., Voskoboynikov O., Lee C.P., National Nano Device Laboratories, TW

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, [...]

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

Li Y., Voskoboynikov O., Lee C.P., National Nano Device Laboratories, TW

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, [...]

The Microstructure and Computed Magnetic Properties of Nanoscaled Permanent Magnets

Zhang J.X., Zhang T.J., Zhang J.X., Zhang T.J., Cui K., Key State Laboratory of Die Technology, HUST, CN

Magnetic properties of a model nanocomposite magnet were calculated by means of computer simulation, and the effects of the amount of the soft magnetic phase on them were studied. The numerical results show that the [...]

Computer Program Simulation of Protein Structure I

Lu K.U., California State University, US

Quantum Mechanics is probabilistic, and cannot provide the precise structures of atoms. The Deterministic Theory of Atomic Structure consists of a set of Electrodynamic Equations. Their mathematical solutions provides definite stable orbits for electrons to [...]