172 citations · 937 across the 20 of their papers we have counts for
11 papers · 1 filter
Reaction-driven Diffusiophoresis of Liquid Condensates: Mechanisms for Intra-cellular Organization
Gregor Häfner, Marcus Müller
The cellular environment, characterized by its intricate composition and spatial organization, hosts a variety of organelles, ranging from membrane-bound ones to membraneless struc…
Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-grained, and Slip-spring Simulations
Alireza F. Behbahani, Ludwig Schneider, Anastassia Rissanou +9
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. T…
Dynamics and Structure of Monolayer Polymer Crystallites on Graphene
Max Gulde, Anastassia N. Rissanou, Vagelis Harmandaris +3
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly…
Surface properties of liquid mercury: a comparison of density-dependent and density-independent force fields
A. Iakovlev, D. Bedrov, M. Müller
Motivated by an experimental interest we investigate by the means of atomistic Molecular Dynamics simulation the ability of density-independent, empiric density-dependent, and rece…
Directed transport of polymer drops on vibrating superhydrophobic substrates: A Molecular Dynamics study
Nikita Tretyakov, Marcus Müller
Using Molecular Dynamics simulations of a coarse-grained polymer liquid we investigate the transport of droplets on asymmetrically structured (saw-tooth shaped), vibrating substrat…
Parameter passing between Molecular Dynamics and continuum models for droplets on solid substrates - The static case
Nikita Tretyakov, Marcus Müller, Desislava Todorova +1
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description.…
Statics of polymer droplets on deformable surfaces
Fabien Léonforte, Marcus Müller
The equilibrium properties of polymer droplets on a soft deformable surface are investigated by molecular dynamics simulations of a bead-spring model. The surface consists of a pol…
Equation of State for Macromolecules of Variable Flexibility in Good Solvents: A Comparison of Techniques for Monte Carlo Simulations of Lattice Models
V. A. Ivanov, E. A. An, L. A. Spirin +4
The osmotic equation of state for the athermal bond fluctuation model on the simple cubic lattice is obtained from extensive Monte Carlo simulations. For short macromolecules (chai…
Static and dynamic properties of the interface between a polymer brush and a melt of identical chains
Claudio Pastorino, Torsten Kreer, Marcus Mueller +1
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush…
A global investigation of phase equilibria using the Perturbed-Chain Statistical-Associating-Fluid-Theory (PC-SAFT) approach
L. Yelash, M. Mueller, W. Paul +1
The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing th…
Interplay between wetting and phase behavior in binary polymer films and wedges: Monte Carlo simulations and mean field calculations
Marcus Mueller, Kurt Binder
We study the interplay between wetting and miscibility of a symmetric polymer mixture via MC simulations and SCF calculations. The film surfaces interact with the monomers via shor…