Brownian dynamics with soft constraints in soft matter systems

Abstract

Stiff forces, which bind objects together or otherwise confine motion, are found widely in soft-matter systems—e.g., colloids with short-range attractions, ligand–receptor contacts, particles in optical traps, and fibers that resist stretching. To assess the long-term effect of these stiff forces on dynamics and structure, it is useful to consider the limit where they are treated as constraints, so the system evolves strictly within allowed configurations. Efforts to derive equations involving both constraints, and the stochastic motion appropriate at the scales of soft matter, began around 50 years ago, yet we are still lacking a straightforward way to extract the projected equations and apply them in modern formulations of mesoscale dynamics. Here, we address this gap with two key contributions: (1) a practical summary of the constrained Brownian dynamics equations with “soft” constraints, i.e., constraints imposed by stiff forces, which is illustrated through several representative examples, taking care to highlight the nontrivial effects of the constraints, and (2) a derivation using singular perturbation theory, establishing the validity of these equations over timescales exceeding the relaxation of stiffly constrained degrees of freedom. We further extend our approach to “soft–soft” constraints, where mobility varies on lengthscales comparable with the restraining forces—a scenario typical for particles in fluids experiencing hydrodynamic interactions. We hope our results will be useful for soft matter research, as a robust toolkit for studying tethered or confined systems.