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This contribution proposes the first 3D beam-to-beam interaction model formolecular interactions between curved slender fibers undergoing largedeformations. While the general model is not restricted to a specific beamformulation, in the present work it is combined with the geometrically exactbeam theory and discretized via the finite element method. A direct evaluationof the total interaction potential for general 3D bodies requires theintegration of contributions from molecule or charge distributions over thevolumes of the interaction partners, leading to a 6D integral (two nested 3Dintegrals) that has to be solved numerically. Here, we propose a novel strategyto formulate reduced section-to-section interaction laws for the resultantinteraction potential between a pair of cross-sections of two slender fiberssuch that only two 1D integrals along the fibers' length directions have to besolved numerically. This section-to-section interaction potential (SSIP)approach yields a significant gain in efficiency, which is essential to enablethe simulation of relevant time and length scales for many practicalapplications. In a first step, the generic structure of SSIP laws, which issuitable for the most general interaction scenario (e.g. fibers with arbitrarycross-section shape and inhomogeneous atomic/charge density within thecross-section) is presented. Assuming circular, homogeneous cross-sections, ina next step, specific analytical expressions for SSIP laws describingshort-range volume interactions (e.g. van der Waals or steric interactions) andlong-range surface interactions (e.g. Coulomb interactions) are proposed. Thevalidity of the SSIP laws as well as the accuracy and robustness of the generalSSIP approach to beam-to-beam interactions is thoroughly verified by means of aset of numerical examples considering steric repulsion, electrostatic or vander Waals adhesion.

A Computational Model for Molecular Interactions Between Curved Slender  Fibers Undergoing Large 3D Deformations With a Focus on Electrostatic, van  der Waals and Repulsive Steric Forces