Ansgar Esztermann

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The molecular dynamics simulation package GROMACS runs efficiently on a wide variety of hardware from commodity workstations to high performance computing clusters. Hardware features are well-exploited with a combination of single instruction multiple data, multithreading, and message passing interface (MPI)-based single program multiple data/multiple(More)
The influence of substrate roughness on the wetting scenario of adsorbed van der Waals films is investigated by theory and experiment. Calculating the bending free energy penalty of a solid sheet picking up the substrate roughness, we show that a finite roughness always leads to triple-point wetting reducing the widths of the adsorbed solid films(More)
A geometry-based density-functional theory is presented for mixtures of hard spheres, hard needles, and hard platelets; both the needles and platelets are taken to be of vanishing thickness. Geometrical weight functions that are characteristic for each species are given, and it is shown how convolutions of pairs of weight functions recover each Mayer bond(More)
Using a geometry-based density functional theory we investigate the free interface between demixed bulk fluid phases of a colloidal mixture of hard spheres and vanishingly thin needles. Results are presented for the spatial and orientational density distributions of the particles, as well as for the interface tension. Density profiles display oscillations(More)
For mixtures of hard spheres and hard spherocylinders of large aspect ratio a recently proposed density functional theory is extended to incorporate effects due to nonvanishing rod thickness. This is accomplished by introducing several new geometric weight functions into the framework. We demonstrate explicitly how these weight functions recover the(More)
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