arXiv subjects

Maurice P. Schmitt

Publications and source records attributed to Maurice P. Schmitt.

3 recordsLinked to original sources

arXiv2026

Polymer Knots in Thin Films: Thickness Dependence, Local Effects, and Stiffness

We study how confinement affects topology and conformations in polymer films of varying thickness $h$. The knotting probability exhibits a maximum at intermediate thicknesses near the bulk radius of gyration $h \approx R_\mathrm{g,bulk}$, vanishes at small $h$ and approaches bulk values for large $h$. Close to walls, the entanglement length increases monotonically and conformations become flatter. A layer-resolved analysis of structural and topological properties allows us to reconstruct the explicit thickness dependencies by integrating layer-resolved properties of a thick film.

cond-mat.soft↗

arXiv2024

Effect of simple shear on knotted polymer coils and globules

We explore the effect of Couette flow on knotted linear polymer chains with extensive Molecular Dynamics (MD) simulations. Hydrodynamic interactions are accounted for by means of Multi-Particle Collision Dynamics (MPCD). The polymer chain, containing originally a simple trefoil knot at rest, is described by a coarse-grained bead-spring model in a coil or globular state. We demonstrate that under shear existing loosely localized knots in polymer coils typically tighten to several segments beyond a certain shear rate threshold. At large shear rates the polymer undergoes a tumbling-like motion during which knot sizes can fluctuate. In contrast, sheared knotted globules unwind into a convoluted pearl-necklace structure of sub-globules that folds back onto itself and in which knot types change over time.

cond-mat.soft↗

arXiv2024

Topological comparison of flexible and semiflexible chains in polymer melts with $θ$-chains

A central paradigm of polymer physics states that chains in melts behave like random walks as intra- and interchain interactions effectively cancel each other out. Likewise, $θ$-chains, i.e., chains at the transition from a swollen coil to a globular phase, are also thought to behave like ideal chains, as attractive forces are counterbalanced by repulsive entropic contributions. While the simple mapping to an equivalent Kuhn chain works rather well in most scenarios with corrections to scaling, random walks do not accurately capture the topology and knots particularly for flexible chains. In this paper, we demonstrate with Monte Carlo and molecular dynamics simulations that chains in polymer melts and $θ$-chains not only agree on a structural level for a range of stiffnesses, but also topologically. They exhibit similar knotting probabilities and knot sizes, both of which are not captured by ideal chain representations. This discrepancy comes from the suppression of small knots in real chains, which is strongest for very flexible chains because excluded volume effects are still active locally and become weaker with increasing semiflexibility. Our findings suggest that corrections to ideal behavior are indeed similar for the two scenarios of real chains and that structure and topology of a chain in a melt can be approximately reproduced by a corresponding $θ$-chain.

cond-mat.soft↗