7 papers
Langevin equations and a geometric integration scheme for the overdamped limit of rotational Brownian motion of axisymmetric particles
Felix Höfling, Arthur V. Straube
The translational motion of anisotropic or self-propelled colloidal particles is closely linked with the particle's orientation and its rotational Brownian motion. In the overdampe…
Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale
Giorgia Marcelli, Tecla Bottinelli Montandon, Roya Ebrahimi Viand +1
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boun…
Hydrogen diffusion in garnet: insights from atomistic simulations
Xin Zhong, Felix Höfling, Timm John
Garnet has been widely used to decipher the pressure-temperature-time history of rocks, but its physical properties such as elasticity and diffusion are strongly affected by trace…
Critical surface adsorption of confined binary liquids with locally conserved mass and composition
Sutapa Roy, Felix Höfling
Close to a solid surface, the properties of a fluid deviate significantly from their bulk values. In this context, we study the surface adsorption profiles of a symmetric binary li…
Gaining Cross-Platform Parallelism for HAL's Molecular Dynamics Package using SYCL
Viktor Skoblin, Felix Höfling, Steffen Christgau
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable co…
Memory effects in colloidal motion under confinement and driving
Arthur V. Straube, Felix Höfling
The transport of individual particles in inhomogeneous environments is complex and exhibits non-Markovian responses. The latter may be quantified by a memory function within the fr…