Sven Jakobtorweihen

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The influence of flexible walls on the self-diffusion of CH4 in an isolated single walled carbon nanotube, as an example, is studied by molecular dynamics simulations. By simulating the carbon nanotube as a flexible framework we demonstrate that the flexibility has a crucial influence on self-diffusion at low loadings. We show how this influence can be(More)
Coacervate-based techniques are intensively used in environmental analytical chemistry to enrich and extract different kinds of analytes. Most methods focus on the total content or the speciation of inorganic and organic substances. Size fractionation is less commonly addressed. Within coacervate-based techniques, cloud point extraction (CPE) is(More)
The importance of membrane-water partition coefficients led to the recent extension of the conductor-like screening model for realistic solvation (COSMO-RS) to micelles and biomembranes termed COSMOmic. Compared to COSMO-RS, this new approach needs structural information to account for the anisotropy of colloidal systems. This information can be obtained(More)
We study the self-diffusion of simple gases inside single-walled carbon nanotubes at the zero-loading limit by molecular dynamics simulations. The host-framework flexibility influence is taken into account. In particular, we study the influences of nanotube size and temperature. For the carbon-nanotube radius-dependent self-diffusivities, a maximum is(More)
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