Computational Methods and Numerics

The Two-Layer ONIOM Technique in the Studies of Chemical Reactions on Carbon Nanotube Tips

Basiuk E.V., Basiuk V.A., Basiuk E.V., Basiuk V.A., Universidad Nacional Autonoma de Mexico, MX

In continuation of our combined quantum mechanics/molecular mechanics (QM/MM) studies of selective amidation (reaction 1) and esterification (reaction 2) of monocarboxy-substituted tips of zigzag and armchair single-walled carbon nanotube (SWNTs), we studied theoretically the interaction [...]

Investigation of dsDNA Stretching Meso-mechanics using Finite Element Method

Yuan C.A., Chiang K.N., National Tsing Hua University, TW

A novel finite element model with equivalent meso-mechanics theory is proposed herein to simulate the dynamic structural transitions of the double strand DNA (dsDNA) under external loading. Moreover, the meso-mechanics of dsDNA molecules is then [...]

Computational Challenges in Nanoscale Device Modeling

Polizzi E., Sameh A., Sun H., Purdue University, US

The development of new simulation tools is critical for the exploration of quantum transport in nanoscale devices. Such simulation is commonly performed by solving self-consistently the transport problem using The Non-Equilibrium Green's Functions (NEGF) formalism [...]

An Efficient Multiscale-Linking Algorithm for Particle Deposition

Magan R.V., Sureshkumar R., Washington University, US

A multiscale-linking computer simulation of irreversible deposition of particles is developed by integrating mesoscopic Brownian dynamics simulations with continuum level conservation laws. The algorithm accounts for the flux of the particles from the bulk suspension [...]

Numerical Computation of Dispersion Relations for Multi-layered Anisotropic Structures

Botkin N.D., Hoffmann K-H, Pykhteev O.A., Turova V.L., Center of Advanced European Studies and Research, DE

The paper presents an algorithm and a program for the computation of the propagation velocity of acoustic waves excited in anisotropic multi-layered structures. This investigation is motivated by the modeling of a biosensor that serves [...]

REMD toolkit : A Composable Software to Generate Parallelized Simulation Programs

Ito M., Nagashima U., AIST, JP

We developed a toolkit to generate a replica exchange method program which is suitable to solve the multiple-minima problem that prevents the accurate estimation of thermodynamical quantities. The toolkit was designed as a set of [...]

Effective Elastic Moduli of Nanocomposites with Prescribed Random Orientation of Nanofibers

Buryachenko V.A., Roy A., University of Dayton Research Institute, US

Experimental research and molecular dynamic simulation proved that nanofibers can be effectively considered in the framework of continuum mechanics as the homogeneous prolate spheroidal homogeneous inclusions with a large aspect ratio. Nanocomposite is modeled as [...]

Multiscale Simulation of Flow-Induced Texture Formation in Thermotropic Liquid Crystals

Grecov D., Rey A.D., McGill University, CA

This paper presents theory and simulation of flow-induced structures, useful to the creation of synthetic material structures and to the biomimetics of natural fibers. We present a multiscale theory and simulation of hydrodynamic texture formation [...]

Fast BEM Solution for Coupled 3D Electrostatic and Linear Elastic Problems

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

This paper presents the development of a precorrected-FFT 3D BEM solver for linear elastic problems. This can be used with existing fast BEM solvers for electrostatics and Stokes flow to efficiently solve coupled problems, as [...]

Error Estimation for Arnoldi-based Model Order REduction of MEMS

Bechtold T., Rudnyi E.B., Korvink J.G., University of Freiburg, Germany, DE

In this paper we present a heuristic error estimation for the Pade-type approximation of transfer function via Arnoldi algorithm. We suggest using the solution of the Lyapunov equations for reduced-order systems as a stop-criterion in [...]

Perturbation Analysis of TBR Model Reduction in Application to Trajectory-Piecewise Linear Algorithm for MEMS Structures

Vasilyev D., Rewienski M., White J.K., Massachusetts Institute of Technology, US

MEMS devices generate challenging test cases for nonlinear model order reduction methods, due to their strongly nonlinear behavior. One of the model order reduction methods which can handle this nonlinear behavior is a Trajectory-Piecewise linear [...]

A Novel Approach for Volume-Integral Evaluation in the BEM

Ding J., Ye W., Georgia Institute of Technology, US

The need for efficient solutions to problems with complex 3-D geometries, such as those encountered in micro-electro-mechanical systems (MEMS), has led to the development of fast algorithms. Based on the accelerated Boundary Element Method (BEM), [...]

Full-Lagrangian Based Newton Scheme for Dynamic Analysis of Electrostatic MEMS

De S.K., Aluru N.R., Beckman Institute for Advanced Science and Technoloy, US

A novel physical level simulation method for the dynamic analysis of MEMS based on a full Lagrangian description of both the mechanical and electrical domains and a Newton scheme to obtain a self-consistent solution at [...]

A pFFT Accelerated Linear Strength BEM Potential Solver

Willis D.J., White J.K., Peraire J., Massachusetts Institute of Technology, US

A linear strength, Galerkin Boundary Element Meth- od (BEM) for the solution of the three dimensional, direct potential boundary integral equation is presented. The method incorporates node based linear shape functions of the single and [...]

Numerical and Analytical Studies of Electrothermally Induced Flow And Its Application For Mixing and Cleaning in Microfluidic Systems

Feng J.J., Krishnamoorthy S., Sandaram S., CFD Research Corporation, US

This paper presents both analytic and simulation results of electrothermal flow in microfluidic systems. It also considers the application of this phenomenon to microscale mixing and cleaning. The basic operation requires application of an alternating [...]

Modelling Micro-Rheological Effects in Micro Injection Moulding with Dissipative Particle Dynamics

Kauzlaric D., Greiner A., Korvink J.G., University of Freiburg, Germany, DE

It will be demonstrated how Dissipative Particle Dynamics (DPD), a particle based simulation method, can contribute to the rheological study of fluids in micro-cavities, e.g. in Micro Injection Moulding. It is already known that DPD [...]

New Computational Methods for Long-Range Electromagnetic Interactions on the Nanoscale

Tsukerman I., Friedman G., Halverson D., The University of Akron, US

The Flexible Local Approximation MEthod (FLAME) proposed recently by one of the authors is shown to be efficient for the simulation of long-range electromagnetic interactions between nanoparticles. Other promising applications of FLAME include charge or [...]

Decay of Nanostructures

Hausser F., Voigt A., Research Center Caesar, DE

The thermal relaxation of isolated (single layer) homoepitaxial islands and craters and of isolated nanomounds is simulated using a 2+1 dimensional step flow model. Numerical simulations based on adaptive finite elements are used to study [...]

Simulation of Carbonaceous Mesophases Micro-Textures

de Andrade Lima L.R.P., Rey A.D., McGill University, CA

Carbonaceous mesophases are liquid crystalline precursor that can be spun into carbon fibers using the melt spinning process; the manufacture optimization requires a better understanding of the principles that control the carbon fiber structure development [...]

A Numerical Algorithm for Complex Biological Flow in Irregular Microdevice Geometries

Trebotich D., Colella P., Miller G.H., Nonaka A., Marshall T., Gulati S., Liepmann D., Lawrence Livermore National Laboratory, US

We present a numerical algorithm to simulate non-Newtonian flow in complex microdevice components. The model consists of continuum viscoelastic incompressible flow in irregular microscale geometries. Our numerical approach is the projection method of Bell, Colella [...]

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 [...]

Corner Charge Singularity of Conductors

Hwang C-O, Given J.A., Inha University, KR

In this paper, we investigate a diffusion-based simulation method for the corner singularity of a conducting object, rapidly evaluating the power-law singularity associated with the corner of the conducting object for the computation of capacitance [...]

Parallelization of BEM Electrostatic Solver Using a PC Cluster

Tang H-K, Yang Y-J, National Taiwan University, TW

In this paper, the application of parallel-processing techniques for electrostatic calculation is presented. Evaluating the pre-conditioner used for inverting the system matrix of a boundary-element-method (BEM) electrostatic solver (Fastlap) is one of the most time [...]

Improved O(N) Neighbor List Method Using Domain Decomposition and Data Sorting

Yao Z-H, Wang J-S., Cheng M., National University of Singapore, SG

The conventional Verlet table neighbor list algorithm is improved to reduce the number of unnecessary interatomic distance calculation in molecular simulations involving many atoms. Both of the serial and parallelized performance of molecular dynamics simulation [...]

Design and Verification of an Electrostatic MEMS Simulator

Bognar G., Rencz M., Ciontu F., Charlot B., Courtois B., Micred, HU

Thermal solvers can be used for the simulation of electro-static problems as well, since the main equations to be solved are the same: the so-called field equation. There are numerous thermal solvers on the market, [...]

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