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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,...