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Sufficiently dense intrinsically out-of-equilibrium suspensions, such as those observed in biological systems, can be modelled as active fluids characterised by their orientational symmetry. While mesoscale numerical approaches to active nematic fluids have been developed, polar fluids are simulated as either ensembles of microscopic self-propelled particles or continuous hydrodynamic-scale equations of motion. To better simulate active polar fluids in complex geometries or as a solvent for suspensions, mesoscale numerical approaches are needed. In this work, the coarse-graining Multi-Particle Collision Dynamics (MPCD) framework is applied to three active particle models to produce mesoscale simulations of polar active fluids. The first active-polar MPCD (AP-MPCD) is a variant of the Vicsek model, while the second and third variants allow the speed of the particles to relax towards a self-propulsion speed subject to Andersen and Langevin thermostats, respectively. Each of these AP-MPCD variants exhibit a flocking transition at a critical activity and banding in the vicinity of the transition point. We leverage the mesoscale nature of AP-MPCD to explore flocking in the presence of external fields, which destroys banding, and anisotropic obstacles, which act as a ratchet that biases the flocking direction. These results demonstrate the capacity of AP-MPCD to capture the known phenomenology of polar active suspensions, and its versatility to study active polar fluids in complex scenarios., Comment: 16 pages, 18 figures

Active nematic fluids exhibit complex dynamics in both bulk and in simple confining geometries. However, complex confining geometries could have substantial impact on active spontaneous flows. Using multiparticle collision dynamics simulations adapted for active nematic particles, we study the dynamic behaviour of an active nematic fluid confined in a corrugated channel. The transition from a quiescent state to a spontaneous flow state occurs from a weak swirling flow to a strong coherent flow due to the presence of curved-wall induced active flows. We show that active nematic fluid flows in corrugated channels can be understood in two different ways: (i) as the result of an early or delayed flow transition when compared with that in a flat-walled channel of appropriate width and (ii) boundary-induced active flows in the corrugations providing an effective slip velocity to the coherent flows in the bulk. Thus, our work illustrates the crucial role of corrugations of the confining boundary in dictating the flow transition and flow states of active fluids.

Polymers are a primary building block in many biomaterials, often interacting with anisotropic backgrounds. While previous studies have considered polymer dynamics within nematic solvents, rarely are the the effects of anisotropic viscosity and polymer elongation differentiated. Here, we study polymers embedded in nematic liquid crystals with isotropic viscosity via numerical simulations, to explicitly investigate the effect of nematicity on macromolecular conformation and how conformation alone can produce anisotropic dynamics. We employ a hybrid technique that captures nematic orientation, thermal fluctuations and hydrodynamic interactions. The coupling of the polymer backbone to the nematic field elongates the polymer, producing anisotropic diffusion even in nematic solvents with isotropic viscosity. For intermediate coupling, the competition between background anisotropy and macrmolecular entropy leads to hairpins - sudden kinks along the backbone of the polymer. Experiments of DNA embedded in a solution of rod-like fd viruses qualitatively support the role of hairpins in establishing characteristic conformational features that govern polymer dynamics. Hairpin diffusion along the backbone exponentially slows as coupling increases. Better understanding two-way coupling between polymers and their surroundings could allow the creation of more biomimetic composite materials., Comment: 13 pages, 7 figures, 2 appendices

Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials requires numerical methods that model nematic inclusions in dynamic and complex scenarios. We employ a mesoscale approach for simulating colloids as mobile surfaces embedded in a fluctuating nematohydrodynamic medium to study the kinetics of colloidal entanglement. In addition to reproducing far-field interactions, topological properties of disclination loops are resolved to reveal their metastable states and topological transitions during relaxation towards ground state. The intrinsic hydrodynamic fluctuations distinguish formerly unexplored far-from-equilibrium disclination states, including configurations with localised positive winding profiles. The adaptability and precision of this numerical approach offers promising avenues for studying the dynamics of colloids and topological defects in designed and out-of-equilibrium situations., Comment: 17 pages, 11 figures

Liquid crystalline media mediate interactions between suspended particles and confining geometries, which not only has potential to guide patterning and bottom-up colloidal assembly, but can also control colloidal migration in microfluidic devices. However, simulating such dynamics is challenging because nemato-elasticity, diffusivity and hydrodynamic interactions must all be accounted for within complex boundaries. We model the advection of colloids dispersed in flowing and fluctuating nematic fluids confined within 2D wavy channels. A lock-key mechanism between colloids and troughs is found to be stronger for planar anchoring compared to homeotropic anchoring due to the relative location of the colloid-associated defects. Sufficiently large amplitudes result in stick-slip trajectories and even permanent locking of colloids in place. These results demonstrate that wavy walls not only have potential to direct colloids to specific docking sites but also to control site-specific resting duration and intermittent elution., Comment: 22 pages, 18 figures

Quasiparticles are low-energy excitations with important roles in condensed matter physics. An intriguing example is provided by Majorana fermions, quasiparticles which are identical to their antiparticles. Despite being implicated in neutrino oscillations and topological superconductivity, their experimental realisations remain scarce. Here we propose a purely classical realisation of Majorana fermions, in terms of 3-dimensional disclination lines in active nematics. Activity is required to overcome the elastic cost associated with these excitations, so they can appear in steady state. We combine topology and simulations to show that active nematics under confinement spontaneously create in their interior topologically charged disclination lines and loops, akin to Majorana quasiparticles with finite momentum. Within an elongated channel, we find a phenomenology similar to that of the Kitaev chain, as local Majorana-like excitations appear near surfaces, while a non-local system-spanning helical disclination line can arise along the centre. In unconfined active turbulence, Majorana-like charged loops are instead exceedingly rare, suggesting that boundaries are crucial to generate these quasiparticles, as in quantum condensed matter. We suggest that 3-dimensional active disclinations can be used to probe the physics of Majorana spinors at a much larger scale than traditionally considered, potentially facilitating the experimental observation of their dynamics., Comment: 10 pages, 6 figures

Active emulsions and liquid crystalline shells are intriguing and experimentally realisable types of topological matter. Here we numerically study the morphology and spatiotemporal dynamics of a double emulsion, where one or two passive small droplets are embedded in a larger active droplet. We find activity introduces a variety of rich and nontrivial nonequilibrium states in the system. First, a double emulsion with a single active droplet becomes self-motile, and there is a transition between translational and rotational motion: both of these regimes remain defect-free, hence topologically trivial. Second, a pair of particles nucleate one or more disclination loops, with conformational dynamics resembling a rotor or chaotic oscillator, accessed by tuning activity. In the first state a single, topologically charged, disclination loop powers the rotation. In the latter state, this disclination stretches and writhes in 3D, continuously undergoing recombination to yield an example of an active living polymer. These emulsions can be self-assembled in the lab, and provide a pathway to form flow and topology patterns in active matter in a controllable way, as opposed to bulk systems that typically yield active turbulence.

Understanding active matter has led to new perspectives on biophysics and non-equilibrium dynamics. However, the development of numerical tools for simulating active fluids capable of incorporating non-trivial boundaries or inclusions has lagged behind. Active particle-based methods, which typically excel at this, suffer from large density fluctuations that affect the dynamics of inclusions. To this end, we advance the Active-Nematic Multi-Particle Collision Dynamics algorithm, a particle-based method for simulating active nematics, by addressing the large density fluctuations that arise from activity. This paper introduces three novel activity formulations that mitigate the coupling between activity and local density. Local density fluctuations are decreased to a level comparable to the passive limit while retaining the phenomenology of active nematics and increasing the active turbulence regime four-fold. These developments extend the technique into a flexible tool for modeling active systems, including solutes and inclusions, with broad applications for the study of biophysical systems., Comment: Main text (14 pages, 10 figures), plus SM (8 pages, 8 figures, 3 tables)

While bacterial swarms can exhibit active turbulence in vacant spaces, they naturally inhabit crowded environments. We numerically show that driving disorderly active fluids through porous media enhances Darcy's law. While purely active flows average to zero flux, hybrid active/driven flows display greater drift than pure-driven fluids. This enhancement is non-monotonic with activity, leading to an optimal activity to maximize flow rate. We incorporate the active contribution into an active Darcy's law, which may serve to help understand anomalous transport of swarming in porous media.

Active processes drive and guide biological dynamics across scales -- from subcellular cytoskeletal remodelling, through tissue development in embryogenesis, to population-level bacterial colonies expansion. In each of these, biological functionality requires collective flows to occur while self-organized structures are protected; however, the mechanisms by which active flows can spontaneously constrain their dynamics to preserve structure have not previously been explained. By studying collective flows and defect dynamics in active nematic films, we demonstrate the existence of a self-constraint -- a two-way, spontaneously arising relationship between activity-driven isosurfaces of flow boundaries and mesoscale nematic structures. Our results show that self-motile defects are tightly constrained to viscometric surfaces -- contours along which vorticity and strain-rate balance. This in turn reveals that self-motile defects break mirror symmetry when they move along a single viscometric surface, in contrast with expectations. This is explained by an interdependence between viscometric surfaces and bend walls -- elongated narrow kinks in the orientation field. Although we focus on extensile nematic films, numerical results show the constraint holds whenever activity leads to motile half-charge defects. This mesoscale cross-field self-constraint offers a new framework for tackling complex 3D active turbulence, designing dynamic control into biomimetic materials, and understanding how biological systems can employ active stress for dynamic self-organization., Comment: 10 pages, 4 figures

Run-and-tumble processes successfully model several living systems. While studies have typically focused on particles with isotropic tumbles, recent examples exhibit "tumble-turns", in which particles undergo 90{\deg} tumbles and so possess explicitly anisotropic dynamics. We study the consequences of such tumble-turn anisotropicity at both short and long-time scales. We model run-and-tumble-turn particles as self-propelled particles subjected to an angular potential. Using agent-based simulations, we study the interplay of noise and potential on the particles' trajectories, demonstrating that the long-time effect is to alter the tumble-turn time, which governs the long-time dynamics. In particular, when normalized by this timescale, trajectories become independent of the underlying details of the potential. As such, we develop a simplified continuum theory, which quantitatively agrees with agent simulations. The hydrodynamic limit reveals that the transition to diffusive dynamics precedes the transition to isotropic dynamics as the hydrodynamic limit, while purely diffusive, can drive anisotropicity at intermediate times., Comment: 14 pages, 11 figures

Composed of microscopic layers that stack along one direction while maintaining fluid-like positional disorder within layers, smectics are excellent systems for exploring topology, defects and geometric memory in complex confining geometries. However, the coexistence of crystalline-like characteristics in one direction and fluid-like disorder within layers makes lamellar liquid crystals notoriously difficult to model - especially in the presence of defects and large distortions. Nematic properties of smectics can be comprehensively described by the Q-tensor but to capture the features of the smectic layering alone, we develop a phenomenological Landau theory for a complex-tensor order parameter E, which is capable of describing the local degree of lamellar ordering, layer displacement, and orientation of the layers. This theory can account for both parallel and perpendicular elastic contributions. In addition to resolving the potential ambiguities inherent to complex scalar order parameter models, this model reduces to previous employed models of simple smectics, and opens new possibilities for numerical studies on smectics possessing many defects, within complex geometries and under extreme confinement., Comment: 23 pages, 3 figures

Coarse-grained, mesoscale simulations are invaluable for studying soft condensed matter because of their ability to model systems in which a background solvent plays a significant role but is not the primary interest. Such methods generally model passive solvents; however, far-from-equilibrium systems may also be composed of complex solutes suspended in an active fluid. Yet, few coarse-grained simulation methods exist to model an active medium. We introduce an algorithm to simulate active nematics, which builds on multi-particle collision dynamics (MPCD) for passive fluctuating nematohydrodynamics by introducing dipolar activity in the local collision operator. Active-nematic MPCD (AN-MPCD) simulations exhibit the key characteristics of active nematic turbulence but, as a particle-based algorithm, also reproduce crucial attributes of active particle models. Thus, mesoscopic AN-MPCD is an approach that bridges microscopic and continuum descriptions, allowing novel simulations of composite active-passive systems., Comment: 16 pages, 13 figures

Smectic materials represent a unique state between fluids and solids, characterized by orientational and partial positional order, making them notoriously difficult to model, particularly in confining geometries. We propose a complex order parameter tensor to describe the local degree of lamellar ordering, layer displacement and orientation. The theory accounts for both dislocations and disclinations, as well as arrested configurations and colloid-induced local ordering. It considerably simplifies numerics, facilitating studies on the dynamics of topologically complex lamellar systems., Comment: 6 pages, 3 figures

Topological defects are increasingly being identified in various biological systems, where their characteristic flow fields and stress patterns are associated with continuous active stress generation by biological entities. Here, using numerical simulations of continuum fluctuating nematohydrodynamics we show that even in the absence of any specific form of active stresses associated with self-propulsion, mesoscopic fluctuations in either orientational alignment or hydrodynamics can independently result in flow patterns around topological defects that resemble the ones observed in active systems. Our simulations further show the possibility of extensile- and contractile-like motion of fluctuation-induced positive half-integer topological defects. Remarkably, isotropic stress fields also reproduce the experimentally measured stress patterns around topological defects in epithelia. Our findings further reveal that extensile- or contractile-like flow and stress patterns around fluctuation-induced defects are governed by passive elastic stresses and flow-aligning behavior of the nematics.

We show that confining extensile nematics in 3D channels leads to the emergence of two self-organized flow states with nonzero helicity. The first is a pair of braided anti-parallel streams - this double helix occurs when the activity is moderate, anchoring negligible and reduced temperature high. The second consists of axially aligned counter-rotating vortices - this grinder train arises between spontaneous axial streaming and the vortex lattice. These two unanticipated helical flow states illustrate the potential of active fluids to break symmetries and form complex but organized spatio-temporal structures in 3D fluidic devices., Comment: 4 pages, 4 figures, appendices

While active systems possess notable potential to form the foundation of new classes of autonomous materials, designing systems that can extract functional work from active surroundings has proven challenging. In this work, we extend these efforts to the realm of designed active liquid crystal/colloidal composites. We propose suspending colloidal particles with Janus anchoring conditions in an active nematic medium. These passive Janus particles become effectively self-propelled once immersed into an active nematic bath. The self-propulsion of passive Janus particles arises from the effective $+1/2$ topological charge their surface enforces on the surrounding active fluid. We analytically study their dynamics and the orientational dependence on the position of a companion $-1/2$ defect. We predict that at sufficiently small activity, the colloid and companion defect remain bound to each other, with the defect strongly orienting the colloid to propel either parallel or perpendicular to the nematic. At sufficiently high activity, we predict an unbinding of the colloid/defect pair. This work demonstrates how suspending engineered colloids in active liquid crystals may present a path to extracting activity to drive functionality., Comment: 14 pages, 9 figures

Coupling between flows and material properties imbues rheological matter with its wide-ranging applicability, hence the excitement for harnessing the rheology of active fluids for which internal structure and continuous energy injection lead to spontaneous flows and complex, out-of-equilibrium dynamics. We propose and demonstrate a convenient, highly tuneable method for controlling flow, topology and composition within active films. Our approach establishes rheological coupling via the indirect presence of fully submersed micropatterned structures within a thin, underlying oil layer. Simulations reveal that micropatterned structures produce effective virtual boundaries within the superjacent active nematic film due to differences in viscous dissipation as a function of depth. This accessible method of applying position-dependent, effective dissipation to the active films presents a non-intrusive pathway for engineering active microfluidic systems., Comment: 16 pages; 5 main-text-figures; 5-supplemental-figures

The topological properties of many materials are central to their behavior, with the dynamics of topological defects being particularly important to intrinsically out-of-equilibrium, active materials. In this paper, local manipulation of the ordering, dynamics, and topological properties of microtubule-based extensile active nematic films is demonstrated in a joint experimental and simulation study. Hydrodynamic stresses created by magnetically actuated rotation of disk-shaped colloids in proximity to the films compete with internal stresses in the active nematic, enabling local control of the motion of the +1/2 charge topological defects that are intrinsic to spontaneously turbulent active films. Sufficiently large applied stresses drive the formation of +1 charge topological vortices in the director field through the merger of two +1/2 defects. The directed motion of the defects is accompanied by ordering of the vorticity and velocity of the active flows within the film that is qualitatively unlike the response of passive viscous films. Many features of the film's response to the disk are captured by Lattice Boltzmann simulations, leading to insight into the anomalous viscoelastic nature of the active nematic. The topological vortex formation is accompanied by a rheological instability in the film that leads to significant increase in the flow velocities. Comparison of the velocity profile in vicinity of the vortex with fluid-dynamics calculations provides an estimate of film viscosity.

While studies of active nematics in two dimensions have shed light on various aspects of the flow regimes and topology of active matter, three-dimensional properties of topological defects and chaotic flows remain unexplored. By confining a film of active nematics between two parallel plates, we use continuum simulations and analytical arguments to demonstrate that the crossover from quasi-2D to 3D chaotic flows is controlled by the morphology of the disclination lines. For small plate separations, the active nematic behaves as a quasi-2D material, with straight topological disclination lines spanning the height of the channel and exhibiting effectively 2D active turbulence. Upon increasing channel height, we find a crossover to 3D chaotic flows due to the contortion of disclinations above a critical activity. We further show that these contortions are engendered by twist perturbations producing a sharp change in the curvature of disclinations., Comment: Accepted for PRE Rapid Communications

Genetic information is stored in a linear sequence of base-pairs; however, thermal fluctuations and complex DNA conformations such as folds and loops make it challenging to order genomic material for in vitro analysis. In this work, we discover that rotation-induced macromolecular spooling of DNA around a rotating microwire can monotonically order genomic bases, overcoming this challenge. We use single-molecule fluorescence microscopy to directly visualize long DNA strands deforming and elongating in shear flow near a rotating microwire, in agreement with numerical simulations. While untethered DNA is observed to elongate substantially, in agreement with our theory and numerical simulations, strong extension of DNA becomes possible by introducing tethering. For the case of tethered polymers, we show that increasing the rotation rate can deterministically spool a substantial portion of the chain into a fully stretched, single-file conformation. When applied to DNA, the fraction of genetic information sequentially ordered on the microwire surface will increase with the contour length, despite the increased entropy. This ability to handle long strands of DNA is in contrast to modern DNA sample preparation technologies for sequencing and mapping, which are typically restricted to comparatively short strands resulting in challenges in reconstructing the genome. Thus, in addition to discovering new rotation-induced macromolecular dynamics, this work inspires new approaches to handling genomic-length DNA strands., Comment: 10 pages, 5 figures

The spontaneous emergence of collective flows is a generic property of active fluids and often leads to chaotic flow patterns characterised by swirls, jets, and topological disclinations in their orientation field. However, the ability to achieve structured flows and ordered disclinations is of particular importance in the design and control of active systems. By confining an active nematic fluid within a channel, we find a regular motion of disclinations, in conjunction with a well defined and dynamic vortex lattice. As pairs of moving disclinations travel through the channel, they continually exchange partners producing a dynamic ordered state, reminiscent of Ceilidh dancing. We anticipate that this biomimetic ability to self-assemble organised topological disclinations and dynamically structured flow fields in engineered geometries will pave the road towards establishing new active topological microfluidic devices., Comment: 12 pages, 9 figures, to be published in Soft Matter

Meso-scale turbulence is an innate phenomenon, distinct from inertial turbulence, that spontaneously occurs at zero-Reynolds number in fluidized biological systems. This spatio-temporal disordered flow radically changes nutrient and molecular transport in living fluids and can strongly affect the collective behaviour in prominent biological processes, including biofilm formation, morphogenesis and cancer invasion. Despite its crucial role in such physiological processes, understanding meso-scale turbulence and any relation to classical inertial turbulence remains obscure. Here, we show how the motion of active matter along a micro-channel transitions to meso-scale turbulence through the evolution of disordered patches (active puffs) from an absorbing state of flow vortex-lattices. We demonstrate that the critical behaviour of this transition to meso-scale turbulence in a channel belongs to the directed percolation universality class. This finding bridges our understanding of the onset of zero-Reynolds number meso-scale turbulence and traditional scale-invariant turbulence, therefore generalizing theories on the onset of turbulence in confinement to the distinct classes of incoherent flows observed in biological fluids.

Dense active matter, from bacterial suspensions and microtubule bundles driven by motor proteins to cellular monolayers and synthetic Janus particles, is characterised by mesoscale turbulence, the emergence of chaotic flow structures. By immersing an ordered array of symmetric rotors in an active fluid, we introduce a microfluidic system that exploits spontaneous symmetry breaking in mesoscale turbulence to generate work. The lattice of rotors self-organises into a spin-state where neighbouring discs continuously rotate in permanent alternating directions due to combined hydrodynamic and elastic effects. Our virtual prototype demonstrates a new research direction for the design of micromachines powered by the nematohydrodynamic properties of active turbulence., Comment: 8 pages, 5 figures, 5 movies (not included)

Self-propelled colloids (swimmers) in confining geometries follow trajectories determined by hydrodynamic interactions with the bounding surfaces. However, typically these interactions are ignored or truncated to lowest order. We demonstrate that higher-order hydrodynamic moments cause rod-like swimmers to follow oscillatory trajectories in quiescent fluid between two parallel plates, using a combination of lattice-Boltzmann simulations and far-field calculations. This behavior occurs even far from the confining walls and does not require lubrication results. We show that a swimmer's hydrodynamic quadrupole moment is crucial to the onset of the oscillatory trajectories. This insight allows us to develop a simple model for the dynamics near the channel center based on these higher hydrodynamic moments, and suggests opportunities for trajectory-based experimental characterization of swimmers' hydrodynamic properties., Comment: 12 pages, 9 figures, 2 tables

A plethora of active matter models exist that describe the behavior of self-propelled particles (or swimmers), both with and without hydrodynamics. However, there are few studies that consider shape-anisotropic swimmers and include hydrodynamic interactions. Here, we introduce a simple method to simulate self-propelled colloids interacting hydrodynamically in a viscous medium using the lattice-Boltzmann technique. Our model is based on raspberry-type viscous coupling and a force/counter-force formalism which ensures that the system is force free. We consider several anisotropic shapes and characterize their hydrodynamic multipolar flow field. We demonstrate that shape-anisotropy can lead to the presence of a strong quadrupole and octupole moments, in addition to the principle dipole moment. The ability to simulate and characterize these higher-order moments will prove crucial for understanding the behavior of model swimmers in confining geometries., Comment: 11 pages, 3 figures, 3 tables

One of the principal mechanisms by which surfaces and interfaces affect microbial life is by perturbing the hydrodynamic flows generated by swimming. By summing a recursive series of image systems we derive a numerically tractable approximation to the three-dimensional flow fields of a Stokeslet (point force) within a viscous film between a parallel no-slip surface and no-shear interface and, from this Green's function, we compute the flows produced by a force- and torque-free micro-swimmer. We also extend the exact solution of Liron & Mochon (1976) to the film geometry, which demonstrates that the image series gives a satisfactory approximation to the swimmer flow fields if the film is sufficiently thick compared to the swimmer size, and we derive the swimmer flows in the thin-film limit. Concentrating on the thick film case, we find that the dipole moment induces a bias towards swimmer accumulation at the no-slip wall rather than the water-air interface, but that higher-order multipole moments can oppose this. Based on the analytic predictions we propose an experimental method to find the multipole coefficient that induces circular swimming trajectories, allowing one to analytically determine the swimmer's three-dimensional position under a microscope., Comment: 35 pages, 11 figures, 5 tables

Interactions between microorganisms and their complex flowing environments are essential in many biological systems. We develop a model for microswimmer dynamics in non-Newtonian Poiseuille flows. We predict that swimmers in shear-thickening (-thinning) fluids migrate upstream more (less) quickly than in Newtonian fluids and demonstrate that viscoelastic normal stress differences reorient swimmers causing them to migrate upstream at the centreline, in contrast to well-known boundary accumulation in quiescent Newtonian fluids. Based on these observations, we suggest a sorting mechanism to select microbes by swimming speed., Comment: Four figures and 56 references

Research on transport, self-assembly and defect dynamics within confined, flowing liquid crystals requires versatile and computationally efficient mesoscopic algorithms to account for fluctuating nematohydrodynamic interactions. We present a multi-particle collision dynamics (MPCD) based algorithm to simulate liquid-crystal hydrodynamic and director fields in two and three dimensions. The nematic-MPCD method is shown to successfully reproduce the features of a nematic liquid crystal, including a nematic-isotropic phase transition with hysteresis in 3D, defect dynamics, isotropic Frank elastic coefficients, tumbling and shear alignment regimes and boundary condition dependent order parameter fields.

We present a numerical study of polyelectrolytes electrophoresing in free solution while squeezed by an axisymmetric confinement force transverse to their net displacement. Hybrid multi-particle collision dynamics and molecular dynamics simulations with mean-field finite Debye layers show that even though the polyelectrolyte chains remain "free-draining", their electrophoretic mobility increases with confinement in nanoconfining potential wells. The primary mechanism leading to the increase in mobility above the free-solution value, despite long-range hydrodynamic screening by counterion layers, is the orientation of polymer segments within Debye layers. The observed length-dependence of the electrophoretic mobility arises due to secondary effects of counterion condensation related to confinement compactification.

The force-extension relation for a semi-flexible polymer such as DNA confined in a nanoslit is investigated and it is found that both the effective persistence length and the form of the force-extension relation change as the chain goes from 3D (very large slit heights) to 2D (very tight confinement). Generalizations of the Marko-Siggia relation appropriate for polymers in nanoconfinement are presented. The forms for both strong and weak confinement regimes are characterized by an \textit{effective dimensionality}. At low forces, the effective dimensionality is given by the correlations along the polymer in the plane of the confining walls. At high forces, the theoretical force must account for reduced conformation space. Together the interpolations give good agreement for all slit heights at all forces. As DNA and other semi-flexible biopolymers are commonly confined \textit{in situ} to various degrees, both the idea of an effective dimensionality and the associated generalized Marko-Siggia interpolations are useful for qualitatively understanding and quantitatively modeling polymers in nanoconfinement.

Given the ubiquity of depletion effects in biological and other soft matter systems, it is desirable to have coarse-grained Molecular Dynamics simulation approaches appropriate for the study of complex systems. This paper examines the use of two common truncated Lennard-Jones (WCA) potentials to describe a pair of colloidal particles in a thermal bath of depletants. The shifted-WCA model is the steeper of the two repulsive potentials considered, while the combinatorial-WCA model is the softer. It is found that the depletion-induced well depth for the combinatorial-WCA model is significantly deeper than the shifted-WCA model because the resulting overlap of the colloids yields extra accessible volume for depletants. For both shifted- and combinatorial-WCA simulations, the second virial coefficients and pair potentials between colloids are demonstrated to be well approximated by the Morphometric Thermodynamics (MT) model. This agreement suggests that the presence of depletants can be accurately modelled in MD simulations by implicitly including them through simple, analytical MT forms for depletion-induced interactions. Although both WCA potentials are found to be effective generic coarse-grained simulation approaches for studying depletion effects in complicated soft matter systems, combinatorial-WCA is the more efficient approach as depletion effects are enhanced at lower depletant densities. The findings indicate that for soft matter systems that are better modelled by potentials with some compressibility, predictions from hard-sphere systems could greatly underestimate the magnitude of depletion effects at a given depletant density., Comment: 14 pages, 12 figures, 2 appendices

Depletion forces play a role in the compaction and de-compation of chromosomal material in simple cells but it remains debatable whether they are sufficient to account for chromosomal collapse. We present coarse-grained molecular dynamics simulations, which reveal that depletion-induced attraction is sufficient to cause the collapse of a flexible chain of large structural monomers immersed in a bath of smaller depletants. These simulations use an explicit coarse-grained computational model that treats both the supercoiled DNA structural monomers and the smaller protein crowding agents as combinatorial, truncated Lennard-Jones spheres. By presenting a simple theoretical model, we quantitatively cast the action of depletants on supercoiled bacterial DNA as an effective solvent quality. The rapid collapse of the simulated flexible chromosome at the predicted volume fraction of depletants is a continous phase transition. Additional physical effects to such simple chromosome models, such as enthalpic interactions between structural monomers or chain rigidity, are required if the collapse is to be a first-order phase transition., Comment: 12 pages, 5 figures