molecular dynamics – Page 4 – TechConnect Briefs

Crystalline/amorphous silicon core/shell nanowires under external loads: An atomistic simulation study

Meng Q., Jing Y., Harbin Institute of Technology, CN

The nanomechanical properties of Si/a-Si core-shell NWs are investigated using molecular dynamics simulations with EDIP model. Under uniaxial compressive and tensile loading, the computed Young’s modulus increases as the radius of crystalline core increases and [...]

Dynamic change in water meniscus arising from tapping of an AFM tip

Hong S.D., Choi H.J., Ha M.Y., Jang J., Pusan National University, KR

We perform a molecular dynamics simulation to emulate the retraction followed by re-approach of an AFM with respect to a surface. We found a hysteresis in the snap-off distance and energy during such a tapping [...]

Extraction of Bulk Material Properties from Phonon Dispersion Spectra

Kumar N., Pochiraju K., Stevens Institute of Technology, US

Experimental characterization of mechanical behavior of nanostructures can be cumbersome and expensive. Design of nano-structured materials with properties tailored to meet macro-scale requirements invariably requires model-based understanding of the structure-to -property relationships. In this effort, [...]

Obtaining Fracture Properties by Virtual Testing and Molecular Dynamics Techniques

Farahmand B., Odegard G.M., TASS INC, US

Fracture critical parts of aerospace structures must have adequate life to withstand the cyclic load environment throughout their service usage. The life analysis of these parts requires having fracture mechanics allowables that are obtainable through [...]

Modeling of Polymer-Drug Interactions in Biodegradable Tyrosine-Based Nanospheres Using Molecular Dynamics Simulations and Docking

Costache A.D., Sheihet L., Knight D.D., Kohn J., Rutgers University, US

The intensive labor and high cost of developing new vehicles for the delivery of drugs in a controlled manner, highlights the need for a change in their discovery process. Predictive computational models can be used [...]

Structural Stability of Hydrogen Storage Materials

Katagiri M., Onodera H., Ogawa H., National Institute for Materials Science, JP

Elastic instability by hydrogenation and hydrogen diffusion are studied by molecular dynamics method. The bulk modulus instability causes the anorphization by hydrogenation. The atomic relaxation reduces the pressure fluctuation terms i n the elastic constant, [...]

Computer Simulation of Hydrogen Storage Materials

Katagiri M., Onodera H., Ogawa H., National Institute for Materials Science, JP

We develope a new software to design the hydrogen storage materials. The energetic and dynamical behavior of the materials are studied. As an example, we illustrate the amorphization process of intermetallics by hydrogenation, i.e. hydrogen [...]

Fast Adaptive Computation of Neighbouring Atoms

Redon S., INRIA, FR

The main cost of a molecular dynamics or Monte Carlo simulation is the computation of the current potential energy or forces resulting from the interaction of atoms composing the molecular system. When a distance cut-off [...]

Molecular dynamics study of ballistic rearrangement of surface atoms during high energy ion bombardment on Pd (001) surface

Kim S.-P., Lee K-R, Korea Institute of Science and Technology, KR

In this work, we employed MD simulation to investigate the details of the surface structure evolution during high energy Ar bombardment on Pd (001) surface. From the statistical manner by summing up for 1,000 independent [...]

Modeling and simulation of adhesion between carbon nanotubes and surfaces

Paudel N.R., Ohashi T., Dai L., Buldum A., The University of Akron, US

There have been also many experimental studies which were performed to compare the adhesion properties of carbon nanotubes with that of a gecko’s foot on smooth surfaces. Yurdumakan et al. measured the adhesive force of [...]