multiscale modeling – TechConnect Briefs

Effect of CNT Morphology and Alignment on the Interfacial and the Elastic Properties of Nanocomposites

Alian A.R., Meguid S.A., University of Toronto, CA

Carbon nanotubes (CNTs) are typically curved, agglomerated and aggregated as a result of van der Waal interactions and electrostatic forces. It has been proven experimentally that CNT morphology and alignment affect the mechanical, electrical, and [...]

Multiscale Modeling of Organic-Inorganic Semiconductor Materials: Opportunities and Challenges

Stevenson J., Saathoff J., Clancy P., Cornell University, US

Many of the most interesting new materials that show promise for solar photovoltaics, involve atomic species, like lead and selenium, that are non-traditional from the point of view of computational modeling. This poses a problem [...]

Modeling of gas dynamic behaviour of CCSO in nanostructured media

Markov A.A., Filimonov I.A., Martirosyan K.S., University of Texas at Brownsville, US

Recently a novel, simple and energy efficient synthesis of nanoparticles of complex oxides referred to as Carbon Combustion Synthesis of Oxides, (CCSO) was developed. In CCSO the exothermic oxidation of nanoscale carbon generates a thermal [...]

Multiscale Rheology: New Results for the Kinetic Scale

Kallemov B., H. Miller G., Mitran S., Trebotich D., Lawrence Berkeley National Laboratory, US

We present several new results on the kinetic, i.e., mesoscale, level of a continuum-kinetic-microscopic approach to multiscale modeling of complex fluids. We choose the microscopic level as Kramers’ bead-rod model for polymers, which we describe [...]

A Multiscale Modeling Approach for Microelectronic Packaging Applications

Iwamoto N., Hölck O., Noijen S., Wunderle B., Todd S., Honeywell Specialty Materials, US

With increasing complexity of the systems and ongoing miniaturization, structural dimensions cross over from the micro- to the nanoscale. At this scale, conventional simulation methods are overtaxed: On the one hand, the continuum approach fails [...]

Multiscale modeling carbon nanotube growth on a supercapacitor electrode

Vasenkov A.V., CFD Research Corporation, US

Recently, the supercapacitors utilizing Carbon Nanotubes (CNTs) were reported. Currently, the fabrication of CNT-based supercapacitors involves manipulation of CNTs that is difficult and expensive owing to tiny size of CNTs. The direct deposition of well [...]

Crack Healing and Crack Closure Retardation Effect Through Release of Liquid Monomer in the Wake of Crack

Farahmand B., Maiti S., TASS - Americas, US

Of late a new paradigm of materials design, that of biomimicry, has gained wide attention for its promise to design and develop new synthetic materials exploiting lightweight, failure resistant and multifunctional properties of biological materials. [...]

Atomistic-Continuum Simulations of Carbon Nanotubes in LIquids

Koumoutsakos P., Kotsalis E., Walther J.H., Dupuis A., ETH Zürich, CH

We consider atomistic continuum simulations of carbon nanotube configurations embedded in flows of dense liquids. We consider Schwartz domain decompositions algorithms implying that non-periodic boundary conditions are imposed on the molecular system. In these algorithms, [...]

Multiscale Modeling of Polymer Based Nanomaterials

Smith G.D., Smith J.S., Bedrov D., Borodin O., Smith G.D., Smith J.S., University of Utah, US

In materials design and engineering there is a need for fundamental information that spans large scales of time and distances, from the quantum chemical nature of interactions to the macroscopic mechanical, and electrical properties. In [...]

Multi-scale Discrete Dislocation Plasticity Analysis: Application to Nano-indentation

Khan S.M.A., Levine L.E., National Institute of Standards and Technology, US

With the growing utilization of nano-scale components in various technologies like MEMS, NEMS, thin films, medical diagnostics etc, nano-indentation testing is finding new expanding applications towards quantitative determination of mechanical properties at the nano-scale. In [...]