Collective behavior of self-propelled particles is observed on a microscale for swimmers such as sperm and bacteria as well as for protein filaments in motility assays. The properties of such systems depend both on their dimensionality and the interactions between their particles. We introduce a model for self-propelled rods in two dimensions that interact via a separation-shifted Lennard-Jones potential. Due to the finite potential barrier, the rods are able to cross. This model allows us to efficiently simulate systems of self-propelled rods that effectively move in two dimensions but can occasionally escape to the third dimension in order to pass each other. Our quasi-two-dimensional self-propelled particles describe a class of active systems that encompasses microswimmers close to a wall and filaments propelled on a substrate. Using Monte Carlo simulations, we first determine the isotropic-nematic transition for passive rods. Using Brownian dynamics simulations, we characterize cluster formation of self-propelled rods as a function of propulsion strength, noise, and energy barrier. Contrary to rods with an infinite potential barrier, an increase of the propulsion strength does not only favor alignment but also effectively decreases the potential barrier that prevents crossing of rods. We thus find a clustering window with a maximum cluster size at medium propulsion strengths.

Theories that are used to extract energy-landscape information from single-molecule pulling experiments in biophysics are all invariably based on Kramers' theory of thermally-activated escape rate from a potential well. As is well known, this theory recovers the Arrhenius dependence of the rate on the barrier energy, and crucially relies on the assumption that the barrier energy is much larger than kBT (limit of comparatively low thermal fluctuations). As was already shown in Dudko, Hummer, Szabo Phys. Rev. Lett. (2006), this approach leads to the unphysical prediction of dissociation time increasing with decreasing binding energy when the latter is lowered to values comparable to kBT (limit of large thermal fluctuations). We propose a new theoretical framework (fully supported by numerical simulations) which amends Kramers' theory in this limit, and use it to extract the dissociation rate from single-molecule experiments where now predictions are physically meaningful and in agreement with simulations over the whole range of applied forces (binding energies). These results are expected to be relevant for a large number of experimental settings in single-molecule biophysics.

Active agents-like phoretic particles, bacteria, sperm, and cytoskeletal filaments in motility assays-show a large variety of motility-induced collective behaviors, such as aggregation, clustering, and phase separation. The behavior of dense suspensions of engineered phoretic particles and of bacteria during biofilm formation is determined by two qualitatively different physical mechanisms: (i) volume exclusion (short-range steric repulsion) and (ii) quorum sensing (longer-range reduced propulsion due to alteration of the local chemical environment). To systematically characterize such systems, we study semi-penetrable self-propelled rods in two dimensions, with a propulsion force that decreases with increasing local rod density, by employing Brownian dynamics simulations. Volume exclusion and quorum sensing both lead to phase separation; however, the structure of the systems and the rod dynamics vastly differ. Quorum sensing enhances the polarity of the clusters, induces perpendicularity of rods at the cluster borders, and enhances cluster formation. For systems where the rods essentially become passive at high densities, formation of asters and stripes is observed. Systems of rods with larger aspect ratios show more ordered structures compared to those with smaller aspect ratios, due to their stronger alignment, with almost circular asters for strongly density-dependent propulsion force. With increasing range of the quorum-sensing interaction, the local density decreases, asters become less stable, and polar hedgehog clusters and clusters with domains appear.