Modeling & Simulation at the Nanoscale

Effect of Roughness on Wettability of a Surface by Nano-droplets: Correlation With the Slip Length in Nanofluidics

Jabbarzadeh A., The University of Sydney, AU

Surface characteristic govern friction, flow, wettability and many other properties in solid-liquid interfaces. Wettability of surfaces is usually determined by measuring the contact angle of a single droplet put on the surface. Liquid repelling surfaces [...]

Simulation of water adsorption on a diamond (100) surface containing a vacancy defect

Lvova N.A., Lvova N.А., Ananina O.Yu., Lvova N.A., Lvova N.А., Federal State Bugetary Institution, RU

Water is one of the most important adsorbates interacting with the diamond surface. In particular, the presence of -H and -OH on the surface affects the physical and chemical properties of nanocrystalline diamond particles, which [...]

Hot Phonons Contribution to scattering rates in Single-Walled Carbon Nanotubes

Gautreau P., Ragab T., Basaran C., University of Tabuk, SA

The influence of hot phonons on the electron-phonon scattering rates is studied via an Ensemble Monte Carlo(EMC) simulation with step by step update of the phonon occupation number to account for the generation of hot [...]

Surface Structure of the drug delivery liposome

Magarkar A., University of Helsinki, FI

The criteria for effectiveness of drug delivery liposomes (DDLs) are structural stability, site specific targeting, and lifetime in the bloodstream. Often to increase the lifetime in bloodstream DDL is coated with poly ethylene glycol (PEG). [...]

Computational Hierarchy Modeling of Self-assembled Polyurea Aerogels

Chen G.D., Missouri University of Science and Technology, US

An economical environmentally friendlier synthesis of nanoporous polyurea aerogels from triisocuyanates and water has recently been described. Owing to their multi-functionality and superior mechanical properties, those materials are finding their way into various engineering applications. [...]

Direct observation of silver nanoparticle-ubiquitin corona formation

Ding F., Clemson University, US

The advancement of nanomedicine and the increasing applications of nanoparticles in consumer products have led to administered biological exposure and unintentional environmental accumulation of nanoparticles, causing concerns over the biocompatibility and sustainability of nanotechnology. Upon [...]

Spherically symmetric oxidation model of aluminum nanoparticles

Ramazanova Z., Zyskin M., Martirosyan K.S., University of Texas at Brownsville, US

Kinetics of oxidation of metal nanoparticles acquired practical importance with rapidly developing nanoenergetic systems and materials. Nanoenergetic thermites include mixtures of Al and metal oxides in nanoscale. Our research focuses on modeling aluminum combustion in [...]

Mathematical modelling of nanoscale phenomena

Myers T.G., Font F., MacDevette M., Centre de Recerca Matematica, ES

The talk deals with 3 problems currently under investigation with the reesearch group at the Centre de Recerca Matematica: 1. Enhanced flow in carbon nanotubes. 2. Rapid melting of nanoparticles. 3. Enhanced heat transfer with [...]

Predicting Contact Angles for Regular and Irregular Surfaces

Krishnan K., Loth E., University of Virginia, US

We attempted new models for advancing and receding contact angles for both regular and irregular surfaces. While many models have been suggested for regular surfaces, comparison with experimental data shows the presence of secondary effect. [...]

Dynamic Nanoindentation Analysis using Generalized Maxwell Model for Viscoelastic Materials Characterization

Yuya P.A., Patel N.G., Clarkson University, US

Nanoindentation has become a very useful tool for materials properties characterization at nanoscale. The Kelvin-Voigt (two-parameter) solid has been used as the conventional model for the tip-sample forces for viscoelastic contact where the sample stiffness [...]

Anti-Crossing Levels and Electron Tunneling in Quantum Rings

Filikhin I., Matinyan S.G., Nimmo J., Vlahovic B., North Carolina Central University, US

Quantum Rings (QR) attracted attention during the last decade because of remarkable meso and nano-structures, due to non-simple connected topology. In our work [3] it was shown that in the weakly coupled double concentric quantum [...]

Molecular dynamics simulation of the transport of H2, O2, Ar, CH4 and n-C4H10 in composite poly (4-methyl-2-pentyne) and nanoparticle of cristobalite silica and faujasite silica

Yang Q., Achenie L.E., Virginia Tech, US

In industrial processes membranes made of composite polymer material are widely employed to separate gas mixtures. These membranes have better performance than membranes consisting of polymer alone. To understand the mechanism and therefore aid membrane [...]

Computer Simulation of Phase Transitions and Orientational Order in Low-and High-molecular Ferroelectric Nano-Systems

Maksimov A.V., Maksimova O.G., Maksimova O.G., Petrova T.O., Nastuljavichus A.A., Baruzdina O.S., Cherepovets State University, RU

A computer simulation of processes of polarization of the low-and high-molecular ferroelectric systems has been made by the Monte Carlo method. The developed program complex has been tested by the comparison with analytical calculations and [...]

Role of special sites on the selective activation of C-H and C-C bonds by nanoparticles: Ru13 as a test-case

Mercy M., del Rosal I., Poteau R., LPCNO (IRSAMC), Université de Toulouse, FR

It is now well known that size and shape of nanocatalysts affect their catalytic properties. As a consequence, nanocatalysis has recently emerged as a major new field, with experimentalists now on the edge to rationally [...]

Why not only electrostatic discharge but even a minimum charge on the surface of highly sensitive explosives can catalyze their gradual exothermic decomposition and how a cloud of unipolar charged explosive particles turns into ball lightning

Meshcheryakov O., Wing Ltd Company, UA

Even a single excess electron or ion migrating on the surface of sensitive explosives can catalyze their gradual exothermic decomposition. Mechanisms underlying such a charge-induced gradual thermal decomposition of highly sensitive explosives can be different. [...]

Opto-Electrical Study of Spectrally Enhanced Thin Film Solar Devices

Hajimirza S., Howell J.R., The University of Texas at Austin, US

We report optical and electrical study of a light trapping for efficiency enhancement in thin film amorphous silicon. Solar absorption can be improved inside thin films via surface texturing, plasmonic excitations and thin anti-reflecting coating. [...]

Application of Multi-frequency Test and Neural Network to Fault Diagnosis in Analog Circuits

Wang C., Wang H., Ye Y., Liang H-L, Wang C., Wang H., Mei J., He J., Chan M., PKU-HKUST Shenzhen-Hongkong Institution, CN

In this paper, the multi-frequency test and neural networks (NNs) are applied to fault diagnosis in analog circuits. The reason is that multi-frequency test can maximize differences between the failure and the normal circuit’s response, [...]

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