Walther J.H. – TechConnect Briefs

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, [...]

Hybrid Atomistic-Continuum Fluid Mechanics

Werder T., Walther J.H., Kotsalis E., Gonnet P., Koumoutsakos P., ETH Zürich, CH

We outline a multiscale algorithm for the simulation of dense uids that couples molecular dynamics and continuum fluid dynamics. The coupling between the two models is realized by a common overlap domain and by the [...]

Wetting and Hydrophobicity of Nanoscale Systems with Impurities

Gonnet P., Zimmerli U., Walther J.H., Werder T., Koumoutsakos P., ETH Zürich, CH

Molecular dynamics simulations are performed to study the influence of surface and fluid impurities on water-carbon interfaces. In order to quantify these interactions we consider both the canonical problem of wetting of a doped flat [...]

Water-Carbon Interactions: Potential Energy Calibration Using Experimental Data

Werder T., Walther J.H., Jaffe R.l., Koumoutsakos P., NASA Ames Research Center, US

Functionalized carbon nanotubes (CNT) are being studied for use as nanoscale biosensors and water or proton channels. Several molecular dynamics (MD) studies of water in carbon nanotubes have recently been performed to gain further insight [...]

On the Validity of the No-Slip Condition in Nanofluidics

Koumoutsakos P., Jaffe R.l., Werder T., Walther J.H., Swiss Federal Institute of Technology Zürich, CH

In a collaboration with experimental groups at NASA and ETH Zürich we conduct computational studies towards the development of biosensors in aqueous environments. Examples include arrays of carbon nanotubes that may operate as artificial stereocillia [...]

Hydrodynamics of Carbon Nanotubes Contact Angle and Hydrophobic Hydration

Werder T., Walther J.H., Koumoutsakos P., Inst. of Computational Sciences, ETH, CH

Molecular dynamics simulations are used to study the hydrophobic-hydrophilic behavior of carbon nanotubes in water. We report contact angles for tube diameters ranging from 25 to 75 and for droplets containing up to 4632 water [...]