Papers – Page 529 – TechConnect Briefs

Finite Element Method and Genetic Algorithm for Analysis MEMS

Ortiz V.H., Chairez I., Biochip Bubbles, MX

This paper presents an analysis of the finite element method (FEM) and genetic algorithms for the analysis of MEMS and BIOMEMS design. The finite element method is the method used for the computational analysis of [...]

Determination of Non-local Elasticity Constants for the Torsional Buckling of Single-Wall Carbon Nanotubes Using Molecular Dynamics

Khademolhosseini F., Rajapakse R.K.N.D., Nojeh A., University of British Columbia, CA

Recently, devices have been developed which use Carbon Nanotubes (CNTs) as torsional spring elements. In order to define the range of applicability of CNTs in such devices, it is important to fully understand their torsional [...]

Modeling of Electronic Transport in Molecular Devices

Lamba V.K., Engles D., Malik S.S., Verma M., HCTM Kaithal, IN

Abstract— In this paper a novel approach for simulating electronic transport in nanoscale structures is introduced. We consider an open quantum system (the electrons of structure) accelerated by an external electromotive force and dissipating energy [...]

Transition from exo to endo Cu absorption in SinCu clusters: A Genetic Algorithms Density Functional Theory (DFT) Study

Oña O.B., Ferraro M.B., Facelli J.C., University of Utah, US

The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices. Several authors have postulated that there is [...]

A Multiscale Model of Micro Cantilever Arrays

Lenczner M., Pillet E., Cogan S., Hui H., FEMTO-ST, FR

Abstract:The presentation is a contribution in the area of MEMS Array modelling. In some cases, Arrayed Microsystems present coupling between their components, and their global simulation cannot be performed taking into account individual sub-systems separately. [...]

Multiscale modeling carbon nanotube growth on a supercapacitor electrode

Vasenkov A.V., CFD Research Corporation, US

Recently, the supercapacitors utilizing Carbon Nanotubes (CNTs) were reported. Currently, the fabrication of CNT-based supercapacitors involves manipulation of CNTs that is difficult and expensive owing to tiny size of CNTs. The direct deposition of well [...]

Computations on Encapsulations of Lanthanides into C74

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

While the empty C74 fullerene has still not been available, various related C74-based metallofullerenes have been known and studied vigorously like Ca@C74, Sm@C74, Sr@C74, Ba@C74, La@C74, Eu@C74, Yb@C74, Sc2@C74 or Er3@C74. This contributions will deal [...]

Structures and Mechanism of MOF-505 and Cu-ZSM-5 Promoted Mukaiyama Aldol Reaction: An ONIOM study

Yadnum S., Choomwattana S., Khongpracha P., Limtrakul J., Kasetsart University, TH

The reaction mechanism of Metal organic framework (MOF-505) and Cu-exchange ZSM-5 zeolite promoted Mukaiyama Aldol reaction is studied theoretically. Density-functional theory (B3LYP/6-31G(d,p)) and ONIOM (B3LYP/6-31G(d,p):UFF) have been employed to investigate the reaction of Mukaiyama aldol [...]

Comparing the Stabilities of Nanoclusters and Cluster-Based Materials: Alkali Halides and the First Row Element Compounds

Sangthong W., Bromley S.T., Illasc F., Limtrakul J., Kasetsart University, TH

The stability of (MX)12 cage clusters and cluster-based polymorphs of a large range of alkali halides and the first row element compounds (LiF, BeO, BN and C) were investigated using state-of-the-art plane wave density functional [...]

DFT Calculation of interaction energies in model alanine and valine using different Basis sets

Singh J., Singh S.C., Singh J., Singh S.C., Allahabad University, IN

Alanine and valine are the most important primary amino acids and take important roles in the protein, DNA, RNA and other biological molecular synthesis. Computational approaches to solve the complex problem in material science and [...]