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Ethanolic Disinfectants Disintegrating Coronavirus Model Membranes
Dissipative particle dynamics simulation of how ethanol-containing disinfectants weaken and ultimately destroy the membranes of corona viruses -
Mobility of polymer melts in a regular array of carbon nanotubes
Simulation of the diffusion in polymer melts in an array of obstacles (here: carbon nanotubes) using the Roberto method (HPFZ-MD + slip-springs). -
Viscosity calculation with hybrid particle-field molecular dynamics simulations
Extension of the HPF-MD method (as used in Roberto) to calculate shear viscosities: (i) replace original force interpolation by a local-momentum conserving scheme (central... -
Molecular Structure and Dynamics in Wet Gecko β-Keratin
Coarse-grained molecular dynamics simulation of Gecko keratin interacting with a solid substrate under various wet and dry conditions, pull-off forces, dry adhesion. -
Water Uptake by Gecko β-Keratin
Grand-canonical atomistic simulation of the water uptake by gecko β-keratin at different relative humidities, influence of water content on its volume swelling and elasticity. -
Continuum–Particle Coupling for Polymer Simulations
Development of a new scheme for concurrent coupling of molecular dynamics and finite element simulations. Application to large-scale deformation of polymer glasses. -
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions
Steered simulation of two-dimensional self-assembly of triblock Janus particles on a solid substrate into different ordered structures. Dependence of structure, pathway, and... -
Self-Assembly of Model Three- and Four-Patch Colloidal Particles in Two Dimensions
Assembly of patchy particles on a substrate into ordered structures, depending on their surface structure and chemistry. -
Metadynamics of Three-Dimensional Nanocrystals of Triblock Janus Nanoparticles
Steered simulation of colloidal-crystal formation from triblock Janus particles by metadynamics. Colloidal-crystal structures and relative free energies. Assembly pathways. -
Self-Assembly Pathways of Triblock Janus Particles into Three-Dimensional...
Self-assembly of tribock Janus partivles into different loose-packed structures. Dependence of the structure on the particle architecture. Assembly pathways. -
Hydrodynamic Simulation of Passive and Active Janus Particles
Self-assembly of multiblock (multipatch) Janus particles in 2 and 3 dimensions. Stable colloidal crystal structures as a function of particle architecture, assembly pathways,... -
Publication: Memory effects in contact-line friction
The data that support the findings of the related Publication, input files for simulations, and the raw data used to generate the figures shown. -
Publication: Matching correlations matters: Modeling friction in a...
The data that support the findings in the related publication, input files for simulations. -
Publication: Cross-correlations in the fluctuation– dissipation relation...
The data that supports the findings of the related publication, input files for simulations, the raw data used to generate the figures, and an implementation of the GLEs... -
Publication: Transferable local density-dependent friction in...
The data that support the findings of the related publication. -
Publication: A Gauss–Newton method for iterative optimization of memory...
This entry contains files for simulations, raw data of the shown figures, and an implementations of IOMK-GN, IOMK, and the Gauss–Newton method for fitting memory kernels. -
Publication: Dynamical coarse-grained models of molecular liquids and their...
The data that support the findings of the related publication. -
Publication: Bottom-Up Informed and Iteratively Optimized Coarse-Grained...
This entry provides all results (memory kernels, VACFS etc.) as text files, as well as input data for the AA model and the CG models discussed in the related publication... -
Publication: Cross-correlated friction correction in generalized Langevin...
This is just meta data. -
Publication: Hofmann et al, 2025, preprint
Scripts and codes related to K. Hofmann, K.-R. Dormann, B. Liebchen, F. Schmid, (preprint) "A general model for frictional contacts in colloidal systems"