Interparticle torques suppress motility-induced phase separation for rodlike particles

To study the role of torque in motility-induced phase separation (MIPS), we simulate a system of self-propelled particles whose shape varies smoothly from isotropic (disks/spheres) to weakly elongated (rods). We construct the phase diagrams of 2D active disks, 3D active spheres and 2D/3D active rods of aspect ratio $l/\sigma=2$. A stability analysis of the homogeneous isotropic phase allows us to predict the onset of MIPS based on the effective swimming speed and rotational diffusion of the particles. Both methods find suppression of MIPS as the particle shape is elongated. We propose a suppression mechanism based on the duration of collisions, and argue that this mechanism can explain both the suppression of MIPS found here for rodlike particles and the enhancement of MIPS found for particles with Vicsek interactions

Diffusion and migration in polymer electrolytes

Mixtures of neutral polymers and lithium salts have the potential to serve as electrolytes in next-generation rechargeable Li-ion batteries. The purpose of this review is to expose the delicate interplay between polymer-salt interactions at the segmental level and macroscopic ion transport at the battery level. Since complete characterization of this interplay has only been completed in one system: mixtures of poly(ethylene oxide) and lithium bis(trifluoromethanesulfonyl)imide (PEO/LiTFSI), we focus on data obtained from this system. We begin with a discussion of the activity coefficient, followed by a discussion of six different diffusion coefficients: the Rouse motion of polymer segments is quantified by Dseg, the self-diffusion of cations and anions is quantified by Dself,+ and Dself,−, and the build-up of concentration gradients in electrolytes under an applied potential is quantified by Stefan-Maxwell diffusion coefficients, D0+, D0-, and D+-. The Stefan-Maxwell diffusion coefficients can be used to predict the velocities of the ions at very early times after an electric field is applied across the electrolyte. The surprising result is that D0- is negative in certain concentration windows. A consequence of this finding is that at these concentrations, both cations and anions are predicted to migrate toward the positive electrode at early times. We describe the controversies that surround this result. Knowledge of the Stefan-Maxwell diffusion coefficients enable prediction of the limiting current. We argue that the limiting current is the most important characteristic of an electrolyte. Excellent agreement between theoretical and experimental limiting current is seen in PEO/LiTFSI mixtures. What sequence of monomers that, when polymerized, will lead to the highest limiting current remains an important unanswered question. It is our hope that the approach presented in this review will guide the development of such polymers

A Random Force is a Force, of Course, of Coarse: Decomposing Complex Enzyme Kinetics with Surrogate Models

The temporal autocorrelation (AC) function associated with monitoring order parameters characterizing conformational fluctuations of an enzyme is analyzed using a collection of surrogate models. The surrogates considered are phenomenological stochastic differential equation (SDE) models. It is demonstrated how an ensemble of such surrogate models, each surrogate being calibrated from a single trajectory, indirectly contains information about unresolved conformational degrees of freedom. This ensemble can be used to construct complex temporal ACs associated with a "non-Markovian" process. The ensemble of surrogates approach allows researchers to consider models more flexible than a mixture of exponentials to describe relaxation times and at the same time gain physical information about the system. The relevance of this type of analysis to matching single-molecule experiments to computer simulations and how more complex stochastic processes can emerge from a mixture of simpler processes is also discussed. The ideas are illustrated on a toy SDE model and on molecular dynamics simulations of the enzyme dihydrofolate reductase.Comment: 11 pages / 6 figure

Brownian motion: a paradigm of soft matter and biological physics

This is a pedagogical introduction to Brownian motion on the occasion of the 100th anniversary of Einstein's 1905 paper on the subject. After briefly reviewing Einstein's work in its contemporary context, we pursue some lines of further developments and applications in soft condensed matter and biology. Over the last century Brownian motion became promoted from an odd curiosity of marginal scientific interest to a guiding theme pervading all of the modern (live) sciences.Comment: 30 pages, revie