Atomic and Mesoscale Modelling of Nanoscale Phenomena

Recent Advances in the Characterization of Free Volume in Model Fluids and Polymers: Shape and Connectivity

Willmore F.T., Sanchez I.C., University of Texas, US

The solubility and diffusivity of a penetrant species in an amorphous material are determined by the nanoscale properties of its free volume. Positron Annihilation Lifetime Spectroscopy, mechanical measurements of equation of state behavior, and Voronoi [...]

Simplified Crossover Droplet Model for Adsorption of Critical and Supercritical Fluids in Slit Nano-Pores

Kiselev S.B., Ely J.F., Colorado School of Mines, US

We present a a simplified crossover droplet (SCD) model for the excess adsorption of pure fluids at a flat solid-liquid interface in the volume and slit nano pores, which reproduces scaling behavior of the excess [...]

Atomistic Simulations in Nanostructures Composed of Tens of Millions of Atoms: Importance of long-range Strain Effects in Quantum Dots

Korkusinski M., Klimeck G., Xu H., Lee S., Goasguen S., Saied F., Purdue University, US

Realistic calculations of propertioes of nanostructures begin with the determination of equilibrium positions of constituent atoms. The nanoelectronic modeling tool NEMO-3D determines these positions by minimizing the total elastic energy. The displacements are further used [...]

Computer Simulation of Nanoparticle Sintering

Koparde V.N., Cummings P.T., Vanderbilt University, US

Nanoparticles have been the area of active research in recent years as they have novel and unique properties, which distinguish them from the bulk phase. Given the difficulties associated with experimental analysis at the nanoscale, [...]

A Molecular Dynamics Simulation of Multi-wall Platinum Nanowires

Cheng Q.H., Lee H.P., Lu C., Koh S.J., Institute of High Performance Computing, SG

This paper aims to study structural formation and mechanical properties of platinum (Pt) Nanowire (NW) using the classical molecular dynamics (MD) simulation method. A type of multi-shell Pt NWs is obtained from the simulations. These [...]

Molecular Dynamics (MD) Simulation on the Collision of a Nano-Sized Particle onto Another Nano-Sized Particle Adhered on a Flat Substrate

Yi M-Y, Lee J.W., Pohang University of Science and Technology, KR

Efficient cleaning of nano-sized particles from substrates becomes more and more crucial in nano fabrication. One promising technique is to bombard the contaminant particles with nano-sized bullet particles, but details of the collision process between [...]

Numerical Analysis of the Effect of Diffusion and Creep Flow on Cavity Growth at the Nano-scale Level

Brust F.W., Oh J., Battelle Memorial Institute, US

At high temperature, cavity initiation and cavity growth are important phenomena in understanding the failure mechanism and in predicting the lifetime of various parts in service in the area of power plants, aerospace applications, among [...]

Scaling Relation for the Size Dependence of Acoustic, Dielectronic and Photonic Behaviour of Nanosolid Silicon

Sun C.Q., Pan L.K., Li C.M., School EEE, NTU, Singapore, SG

Structural miniaturization provides us with a new freedom that is indeed fascinating. The new freedom of size not only allows us to tune the physical and chemical properties of a specimen by simply adjusting the [...]

Elastic Network Model of Polymer Nanocomposites

Jang Y., Nair S., Kim M.K., University of Massachusetts Amherst, US

We present a novel simulation technique for modeling the nano and micro scale behaviors of plastic flow and fracture around crack tips of polymer nanocomposites. A coarse-grained elastic network model (ENM) simply represents the interations [...]

Investigation of the Sequence-Dependent dsDNA Mechanical Behavior using Clustered Atomistic-Continuum Method

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

A novel clustered atomistic-continuum method (CACM) based on the transient finite element theory is proposed herein to simulate the dynamic structural transitions of the double strand DNA (dsDNA) under external loading. Moreover, the meso-mechanics of [...]

Nano-scale Material by Design

Bleau D., Eisenbraun E., Raynolds J., US Army RDECOM ARDEC AETC, WS&T Benet Laboratories, US

This research is aimed at developing a fundamental understanding of how atomic scale processing and nano-scale film performance characteristics can be predictably correlated by the use of kinetic Monte Carlo simulation of PA-CVD. Our modeling [...]

Effects of Temperature and Shape on the Tensile Behaviour of Platinum Nanowire

Koh S.J., Lee H.P., Lu C., Cheng Q.H., Institute of High Performance Computing, SG

This paper presents a classical MD simulation on the tensile behaviour of Pt NWs with round and square cross-sections, with characteristic dimensions of 1nm. The simulations will be performed at room temperature (300K) and an [...]

Theory and Experiments on Periodic Lattice Distortions that Explain 1D Conductivity along the CuO2 Plane Ab And A-B Diagonals in YBa2Cu3O7 (YBCO) 50 nm Film with a 24 DEG Grain Boundary (Gb)

Sahibudeen H.S., Navacerrada M.A., Acrivos J.V., San Jose State University, US

Self consistent field (SCF) calculations carried out at San José State University (using MOLECOLE Linux codes) for a nano-particle of 18 molecules of T’-Nd2CuO4 explain the dxy symmetry for preferred superconductivity in the ab plane. [...]

Electronic Structure and Transport in Biological Inorganic Hybrid Materials

Pandey R.R., Bruque N., Lake R.K., University of California Riverside, US

Chemical and biological hybrid organic-inorganic nanotechnology holds the promise to provide new capabilities for manufacturing functional nanosystems for a wide range of applications in engineering and biotechnology. We report fundamental studies used to model bio/inorganic [...]

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