Analytical disk-cylinder interaction potential laws for the computational modeling of adhesive, deformable (nano)fibers

TL;DR

This paper derives analytical laws for disk-cylinder interactions based on Lennard-Jones potentials, enabling accurate and efficient modeling of adhesive, deformable nanofibers in complex fibrous systems.

Contribution

It introduces three novel analytical potential laws for disk-cylinder interactions valid for all orientations at small separations, with thorough validation and asymptotic correctness.

Findings

Achieves correct asymptotic scaling behavior.

Obtains the $(1/\sin\alpha)$ angle dependence for non-parallel cylinders.

Provides three solutions balancing accuracy and simplicity.

Abstract

The analysis of complex fibrous systems or materials on the micro- and nanoscale, which have a high practical relevance for many technical or biological systems, requires accurate analytical descriptions of the adhesive and repulsive forces acting on the fiber surfaces. While such analytical expressions are generally needed both for theoretical studies and for computer-based simulations, the latter motivates us here to derive disk-cylinder interaction potential laws that are valid for arbitrary mutual orientations in the decisive regime of small surface separations. The chosen type of fundamental point-pair interaction follows the simple Lennard-Jones model with inverse power laws for both the adhesive van der Waals part and the steric, repulsive part. We present three different solutions, ranging from highest accuracy to the best trade-off between simplicity of the expression and sufficient accuracy for our intended use. The validity of simplifying approximations and the accuracy of the derived potential laws is thoroughly analyzed, using both numerical and analytical reference solutions for specific interaction cases. Most importantly, the correct asymptotic scaling behavior in the decisive regime of small separations is achieved, and also the theoretically predicted $(1\!/\!\sin\!\alpha)$-angle dependence (for non-parallel cylinders) is obtained by the proposed analytical solutions. As we show in the outlook to our current research, the derived analytical disk-cylinder interaction potential laws may be used to formulate highly efficient computational models for the interaction of arbitrarily curved fibers, such that the disk represents the cross-section of the first and the cylinder a local approximation to the shape of the second fiber.