Advanced Materials & Manufacturing – Page 525

Multiscale Modelling and Simulation of Nanoparticle-reinforced Damping Materials

Kireitseu M., Bochkareva L.V., Altenbach H., Tomlinson G., UIIP National Academy of Sciences of Belarus, BY

Nanoparticle-reinforced composite material is a relatively new vibration damping technology entailing placement of numerous nanoparticles inside vibrating material structure that has wide applica-tions in areas of transportation (aerospace, auto, rail, maritime) and electronics. Carbon nanotubes [...]

Modeling of Light Reflection from Nanodimensional Anisotropic Multilayer Films on Isotropic Substrate

Adamson P., University of Tartu, EE

Nanoscale multilayers offer outstanding possibilities in the technology of various nanoscale photonic or electronic devices. A widespread way to probe nanometric layers is to employ optical reflection methods. A purpose of this paper, first, is [...]

DNA-based Killer Automaton: The Innovative Nanomedicine

Liu S., Gaudiot J.-L., University of California Irvine, US

Based upon Shapiro’s molecular automaton model, we propose the DNA-based Killer Automaton (DKA), an innovative nanomedicine for cancer treatment. Each DKA is composed of a DNA cancer detector and a cytotoxic chemical. Equipped with an [...]

ONETEP: Linear-Scaling Density-Functional Theory with Plane-Waves

Mostofi A.A., Haynes P.D., Skylaris C.-K., Payne M.C., Massachusetts Institute of Technology, US

Conventional methods for atomistic simulations based on density-functional theory (DFT), such as the plane-wave pseudopotential approach, have had an immense impact on the way in which material properties are studied. In spite of this success, [...]

Structural Optimization of Nanoclusters with Adaptive Tempering Monte Carlo Method

Dong X., Blaisten-Barojas E., George Mason University, US

The Adaptive Tempering Monte Carlo (ATMC) method was proposed for the optimization of nanosystems. In the simulation, tempering is applied such that the temperature of the system is changed adaptively such that a multitude of [...]

Finite Temperature Quasicontinuum Method for Thermal and Mechanical Analysis of Silicon Nanostructures

Tang Z., Zhao H., Li G., Aluru N.R., University of Illinois at Urbana-Champaign, US

We formulate a finite temperature quasicontinuum method to calculate the thermodynamic and elastic properties of crystalline silicon as well as the mechanical response of silicon nanostructures subjected to externally applied forces. We solve the continuum [...]

Molecular Simulation of Dendritic Systems

Sadus R.J., Swinburne University of Technology, AU

Dendrimers are a new class of highly branched polymers consisting of short chain units with multifunctional groups at both ends. Starting from an initiator core, the successive reaction of the functional groups with other units [...]

Modeling of multi-scale processes during plasma-assisted growth of carbon nanotubes

Vasenkov A.V., Kolobov V.I., CFD Research Corporation, US

Multi-Scale Computational Framework (MSCF) has been recently developed for nanostructured materials’ fabrication. This framework integrates a Computational Fluid Dynamic solver for computing reactor scale process, a Kinetic Monte Carlo simulator for the growth of nanostructured [...]

Investigation of Different Heating Regimes of Laser-Assisted Cleaning using Molecular Dynamics Simulation

Unlusu B., Varo E., Hussaini M.Y., Gelb L.D., Florida State University, US

Laser-assisted cleaning is a technique developed in the early 90s that can efficiently remove micro and sub-micro scale particles from critical surfaces. It is a non-contact method that can be applied in two different ways. [...]

Realistic molecular models of porous carbons obtained from Reverse Monte Carlo simulations

Jain S.K., Gubbins K.E., Pellenq R.J.-M., Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

We present a simulation protocol based on Reverse Monte Carlo (RMC) which incorporates an energy constraint to model porous carbons. We use our simulation protocol to build molecular models of 3 saccharose based carbons included [...]