Informatics, Modeling & Simulation – Page 9

Monte Carlo Simulation of Electrochemical Detection of Redox Molecules with Nanoscale Redoxcycling

Zhu P., Iwahara S., Nakazato K., Uno S., Ritsumeikan University, JP

Biosensors that can detect minute quantities of important redox molecules in the human body are increasingly gaining attention nowadays. Currently, electrophoresis,fluorescence and amperometric detection methods are the common techniques used for such purpose. The previous [...]

Physiologically-based Pharmacokinetic (PBPK) Model of TiO2 Nanoparticles’ Bio-distribution in Rat Tissues

Laomettachit T., Liangruksa M., National Science and Technology Development Agency, TH

The emerging of nanotechnology has increasingly gained expansions and applications in various materials science research and development. However, the exposure to nanoparticles and engineered nanomaterials can lead to adverse biological effects because the small sizes [...]

Analytic and Numerical Modeling of Glucose-fueled Enzymatic Biofuel Cell Performance

Uno S., Nakaoki Y., Isezaki Y., Ritsumeikan University, JP

Fuel cells have been drawing increasing attention due to their high efficiency and harmless gas emission. Hydrogen is the most widely used fuel, but its safe storage and transportation is one of the main issues. [...]

Theoretical modelling of nanofluids for heat transfer

Myers T.G., Centre de Recerca, ES

In this talk we will discuss two uses of nanofluids for heat transfer: for cooling purposes and for absorbing solar thermal energy. In the first case we show that a popular theoretical model, which has [...]

Collective Behavior of an Array of Spin Torque Nano-Oscillators

Buono P.L., Dabrowski C., Palacios A., Turtle J., In V., San Diego State University, US

As predicted by Slonczewski and Berger, a spin-polarized current can exert a torque on the magnetization of a ferromagnetic layer leading to precession. Then the Giant Magnetoresistance Effect (GMR) can convert the magnetic precession into [...]

Alkali Halide Nanoclusters: Structure, Stability, Properties and Mechanism of Formation

Henkes A.V., Fantuzzi F., Nascimento M.A.C., Instituto de Química, Universidade Federal do Rio de Janeiro, BR

Results of accurate quantum-mechanical calculations for alkali halide nanoclusters (LiF, NaCl, KBr), revealed a variety of new morphologies - single and multiple tubes, double-sheets, honeycomb, sodalitic cages- quite distinct from the cubic macro crystal structure. [...]

Molecular Dynamics Simulations of Polytetrafluoroethylene at Glassy Transition Temperature

Al-Nsour R., Virginia Commonwealth University, US

This research is concerned with studying and understanding the thermal and mechanical behavior of PTFE. Such understanding is critical to predicting PTFE behavior and allowing bottom up design of improved polymers for specific applications. While [...]

Modeling of Graphene Functionalization by F- and FHF- Ions from Associates with Water Molecules

Lvova N.А., Ananina О.Yu., Technological Institute for Superhard and Novel Carbon Materials, RU

In this paper, we simulated the adsorption of fluorine on the surface of mono- and polycrystalline graphene from F- and FHF- ions associates with water molecules. As model objects, we used graphens without grain boundaries, [...]

Modeling, Simulation & Informatics

Learning from an Informatics Approach Applied to Materials Design

Poleski J., Krein M., Barto R., Lockheed Martin, US

Nanomaterials will significantly impact commercial and military applications when context and understanding of their vast design and property space is achieved. Identifying the design parameters of important materials is one of the first steps in [...]