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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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), [...]
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 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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
, Gulati, S.
, Liepmann, D.
, Marshall, T.
, Miller, G.H.
, Nonaka, A.
, Trebotich, 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 [...]
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 [...]
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 [...]
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 [...]
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 [...]
, Charlot, B.
, Ciontu, F.
, Courtois, B.
, Rencz, M.
, Székely, V.
, 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, [...]
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2004 NSTI Nanotechnology Conference and Trade Show, Volume 2
Published: March 7, 2004
Industry sectors: Advanced Materials & Manufacturing | Sensors, MEMS, Electronics
Topics: Informatics, Modeling & Simulation