arXiv subjects

Emanuele Locatelli

Publications and source records attributed to Emanuele Locatelli.

At least 19 recordsLinked to original sources

arXiv2026

How Spatially Modulated Activity Reshapes Active Polymer Conformations

Active polymers are driven out of equilibrium by internal forces and exhibit conformational properties that differ fundamentally from those of passive chains. Here we study how spatially modulated tangential activity reshapes the conformations of semiflexible polymers. Using a continuum Rouse model with bending rigidity, we develop a systematic expansion in the limit of weak activity and derive analytical expressions for mode correlations, gyration radius, and end-to-end distance under sinusoidally varying propulsion. We show that spatially structured activity breaks self-similar scaling and induces a mode-dependent transition between polymer shrinking and swelling. Uniform or low-mode forcing produces compact, globule-like conformations, whereas higher modes generate alternating stretched and compressed segments, leading to globally swollen chains. Different polymer sizes respond differently to activity, allowing for conformations that are compact in gyration radius yet extended in end-to-end distance. Langevin dynamics simulations quantitatively confirm the theoretical predictions. Our results demonstrate that even weak, patterned activity provides a powerful mechanism to control polymer conformations far from equilibrium.

cond-mat.soft↗

arXiv2026

Optimal Translocation of Living \& Active Filaments in Confinement

Active filament translocation through confined spaces is central to processes ranging from DNA transport through nanopores to cytoskeletal dynamics in cell migration. Here, we use living filamentous \textit{Tubifex tubifex} worms as a model system to investigate how activity and filament conformation govern transport in confinement. By tuning activity via temperature and tracking worm dynamics in a two-chamber geometry connected by a narrow bridge, we quantify their translocation behavior and conformational states. In contrast to passive polymers and filaments, we find that contour length has negligible influence on trapping dynamics, while activity and reorientation jointly control escape. Strikingly, translocation efficiency is maximized at an intermediate temperature ($20^\circ$C), where a balance between directed propulsion and rotational diffusion optimizes exploration. We show that trapping times are governed by the interplay between the timescale of conformational rearrangements and the conformational entropy, quantifying the diversity of accessible shapes. Simulations of tangentially driven active filaments quantitatively reproduce the experimental observations and provide a minimal physical framework to rationalize the existence of an optimal activity. More broadly, our results identify general principles governing active filament transport in confinement, with implications for both biological systems and the design of synthetic active slender objects.

cond-mat.soft↗

arXiv2026

Synergistic approach to probing the dynamics and mechanics of patchy soft matter

Tailoring microscopic details to tune bulk rheology is a key paradigm in soft matter physics, yet the vast parameter space associated with constituent interactions precludes a fully systematic approach. To address this, we have designed a synergistic strategy to explore the parameter space that comprises simulations, experimental rheology, and machine learning. As a case study, we choose DNA-based self-assembled fluids whose viscoelastic response can be fine-tuned by manipulating the base sequencing of the constituent nucleic acid nanostars. We use coarse-grained simulations, benchmarked against experimental data, to obtain the rheology of the DNA fluids, which feeds forward to a framework of Gaussian Process Regression and active learning. The latter is then used to explore the rheological design space with high predictive precision. The pipeline is designed to be deployed iteratively for the rational design and accelerated discovery of generic soft matter suspensions.

cond-mat.soft↗

arXiv2026

Field-induced phase transitions in ferro-antiferromagnetic diblock copolymers

We study the equilibrium properties of a model of magnetic diblock copolymer where each monomer is decorated with an Ising-like spin. Spins interact ferromagnetically within each block and antiferromagnetically across blocks, generating frustration between magnetic ordering and spatial organization. By employing a mean-field approach and Monte Carlo simulations for self-avoiding walks on the cubic lattice, we investigate the system's response to an external magnetic field. We discover a rich phase diagram that includes: a swollen phase with both filaments magnetically disordered and spatially extended; a mixed compact phase characterized by a single globule in which the two filaments are strongly intertwined; a segregated compact phase composed of two globular, magnetically ordered, and spatially separated blocks. Further, if the magnitude of the intra-block ferromagnetic interaction differs between the two blocks, we observe a hybrid segregated (``tadpole'') phase where one extended block coexists with a collapsed one. Mean-field predictions are in quantitative agreement with Monte Carlo results for the location of the phase boundaries. These findings provide a minimal statistical-mechanical framework for field-controlled self-assembly of tunable patterns by magnetically heterogeneous polymers. They may also serve as a simple platform to investigate the coupling between internal epigenetic-like states and chromatin folding.

cond-mat.soft↗

arXiv2025

The effects of solvent quality and core wetting on the circularization of star polymers

We simulate the formation of cyclical arms in star polymers, focusing on the effects of solvent quality on their resulting linking complexity and gyration radius. We find that polymers circularized in bad solvent present a higher degree of linking among arms with respect to those circularized in good solvent. When both are transported to good solvent, this results in a smaller gyration radius of the former with respect to the latter. This effect is magnified when the polymers present a sufficiently small number of arms (or functionality $f$): in this case, in bad solvent, all arms tend to clump together on one side of the central core, due to circularization, and can hence all interact with each other. Instead, when $f$ is large enough, the whole surface of the core is wetted by the arms, whose distribution becomes radially symmetric. This hinders interactions between faraway arms and reduces the probability of inter-arm linking. Interestingly, we find that both the critical $f_c$ at which the clump transition happens and the minimal arm length $n_c$ for which the transition appears depend on the core size: the grafting density of the arms must be larger than a certain constant $ρ_g^c$, while their length must be sufficient to stretch for, at least, half of the core's circumference.

cond-mat.soft↗

arXiv2025

Effects of knotting on the collapse of active ring polymers

We use numerical simulations to study tangentially active flexible ring polymers with different knot topologies. Simple, unknotted active rings display a transition from an extended phase to a collapsed one upon increasing the degree of polymerization. We find that topology has a significant effect on the polymer size at which the collapse takes place, with twist knots collapsing earlier than torus knots. Increasing knot complexity further accentuates this difference, as the collapse point of torus knots grows linearly with the minimum crossing number of the knot while that of twist knots shrinks, eventually canceling the actively stretched regime altogether. This behavior is a consequence of the ordered configuration of torus knots in their stretched active state, featuring an effective alignment for non-neighboring bonds which increases with the minimal crossing number. Twist knots do not feature ordered configurations or bond alignment, increasing the likelihood of collisions, leading to collapse. These results show that topology yields a degree of control on the properties of active ring polymers, and can be used to tune them. At the same time, they suggest that activity might introduce a bias for torus knots, as complex twist knots cannot be formed in extended active polymers.

cond-mat.soft↗

arXiv2025

Geometrical entanglement and alignment regulate self-organization in active ring polymer suspensions

We study the emerging self-organization in active ring suspensions, focusing on how the rings' orientational order and geometric entanglement vary with density and spatial confinement. To quantify entanglement, we introduce the wrapping number, a pairwise measure of ring interpenetration, while orientational order is characterized by the alignment of the normal vectors to the rings' osculating planes. Both wrapping number and alignment distinguish active from passive systems, and their combination aptly identifies the self-organized states that emerge with the onset of activity. Mutual-information analysis reveals a significant correlation between alignment and wrapping number across all considered active conditions. However, self-organization displays a non-monotonic dependence on the activity-induced entanglement. Specifically, moderate wrapping stabilizes contacts of neighboring aligned rings, while excessive entanglement disrupts alignment. We show that this competition arises because increasing entanglement interferes with the planar conformations required to form aligned stacks. Given the simplicity of this microscopic mechanism, analogous effects may occur more generally in polymer systems where the degree of entanglement is regulated by out-of-equilibrium effects.

cond-mat.soft↗

arXiv2025

Fluctuations of driven probes reveal nonequilibrium transitions in complex fluids

Complex fluids subjected to localized microscopic energy inputs, typical of active microrheology setups, exhibit poorly understood nonequilibrium behaviors because of the intricate self-organization of their mesoscopic constituents. In this work we show how to identify changes in the microstructural conformation of the fluid by monitoring the variance of the probe position, based on a general method grounded in the breakdown of the equipartition theorem. To illustrate our method, we perform large-scale Brownian dynamics simulations of an effective model of micellar solution, and we link the different scaling regimes in the variance of the probe's position to the transitions from diffusive to jump dynamics, where the fluid intermittently relaxes the accumulated stress. This suggests stored elastic stress may be the physical mechanism behind the nonlinear friction curves recently measured in micellar solutions, pointing at a mechanism for the observed multi-step rheology. Our approach overcomes the limitations of continuum macroscopic descriptions and introduces an empirical method, applicable in experiments, to detect nonequilibrium transitions in the structure of complex fluids.

cond-mat.stat-mech↗

arXiv2025

Equilibrium phases and phase transitions in multicritical magnetic polymers

Magnetic polymers are examples of composite soft materials in which the competition between the large configurational entropy of the soft substrate (polymer) and the magnetic interaction may give rise to rich equilibrium phase diagrams as well as non-standard critical phenomena. Here, we study a self-avoiding walk model decorated by Ising spins of value $0$ and $\pm 1$ that interact according to a Blume-Emery-Griffith-like Hamiltonian. By using mean-field approximations and Monte Carlo simulations, we report the existence of three distinct equilibrium phases: swollen disordered, compact ordered, and compact disordered. Notably, these phases are separated by phase boundaries that meet at multicritical points, whose nature and location are tunable and depend on the strength of the interactions. In our conclusion, we discuss the relevance of the phase diagrams we have obtained to the physics of magnetic polymers and their application to chromatin biophysics.

cond-mat.soft↗

arXiv2025

Simulating inverse patchy colloid models

Nano- to micro-sized particles with differently charged surface areas exhibit complex interaction patterns, characterized by both opposite-charge attraction and like-charge repulsion. While several successful models have been proposed in the literature to describe directional attraction, models accounting for both directional attraction and directional repulsion are much less numerous and often tailored to specific microscopic systems. Here we present a simple and versatile patchy model, where the interaction energy of a pair of particles is a sum of interactions between sites of different types located within the particle volume. We implement different formulations of this model in both a self-developed Monte Carlo code and the widely used LAMMPS Molecular Dynamics simulation software, providing basic toolkits for both simulation methods and, in the latter case, for different algorithms. By comparing physical observables and code performances, we discuss the different models, methods, and algorithms, offering insights into optimization strategies and tricks of trade.

cond-mat.soft↗

arXiv2024

Active Polymer Behavior in Two Dimensions: A Comparative Analysis of Tangential and Push-Pull Models

In this work, we compare the structural and dynamic behavior of active filaments in two dimensions using tangential and push-pull models, including a variant with passive end monomers. These models serve as valuable frameworks for understanding self-organization in biological polymers and synthetic materials. At low activity, all models exhibit similar behaviors. Differences emerge in the intermediate range as activity increases, though at higher activity levels, their behaviors converge. Importantly, adjusting for differences in mean active force reveals nearly identical behavior across models. Our results highlight the importance of force definitions in active polymer simulations and provide insights into phase transitions across varying filament configurations.

cond-mat.soft↗

arXiv2024

Anisotropic DLVO-like interaction for charge patchiness in colloids and proteins

The behaviour and stability of soft and biological matter depend significantly on electrostatic interactions, as particles such as proteins and colloids acquire a charge when dispersed in an electrolytic solution. A typical simplification used to understand bulk phenomena involving electrostatic interactions is the isotropy of the charge on the particles. However, whether arising naturally or by synthesis, charge distributions are often inhomogeneous, leading to an intricate particle-particle interaction landscape and complex assembly phenomena. The fundamental complexity of these interactions gives rise to models based on distinct assumptions and varying degrees of simplifications which can blur the line between genuine physical behaviour and artefacts arising from the choice of a particular electrostatic model. Building upon the widely-used linearized Poisson-Boltzmann theory, we propose a theoretical framework that -- by bridging different models -- provides a robust DLVO-like description of electrostatic interactions between inhomogeneously charged particles. By matching solely the {\em single-particle} properties of two different mean-field models, we find a quantitative agreement between the {\em pair interaction energies} over a wide range of system parameters. Our work identifies a strategy to merge different models of inhomogeneously charged particles and paves the way to a reliable, accurate, and computationally affordable description of their interactions.

cond-mat.soft↗

arXiv2024

Conformation and topology of cyclical star polymers

We study the conformation and topological properties of cyclical star polymers with $f$ ring arms, each made of $n$ beads. We find that the conformational properties of unlinked cyclical star polymers are compatible to those of linear star polymers with $2f$ arms made of $n/2$ beads each. This compatibility vanishes when the topology of the star, measured as the degree of linking between arms, changes. In fact, when links are allowed we notice that the gyration radius decreases as a function of the absolute linking number $\vert Lk \vert$ of the arms, regardless of the protocol that is employed to introduce said links. Furthermore, the internal structure of the macromolecules, as highlighted by the radial density function, changes qualitatively for large values of $\vert Lk \vert$.

cond-mat.soft↗

arXiv2024

Upsurge of spontaneous knotting in polar diblock active polymers

Spontaneous formation of knots in long polymers at equilibrium is inevitable but becomes rare in sufficiently short chains. Here, we show that knotting and knot complexity increase by orders of magnitude in diblock polymers with a fraction $p$ of self-propelled monomers. Remarkably, this enhancement is not monotonic in $p$ with an optimal value independent of the monomer's activity. By monitoring the knot's size and position we elucidate the mechanisms of its formation, diffusion, and untying and ascribe the non-monotonic behaviour to the competition between the rate of knot formation and the knot's lifetime. These findings suggest a non-equilibrium mechanism to generate entangled filaments at the nano-scale.

cond-mat.soft↗

arXiv2024

Tangentially Active Polymers in Cylindrical Channels

We present an analytical and computational study characterizing the structural and dynamical properties of an active filament confined in cylindrical channels. We first outline the effects of the interplay between confinement and polar self-propulsion on the conformation of the chains. We observe that the scaling of the polymer size in the channel, quantified by the end-to-end distance, shows different anomalous behaviours at different confinement and activity conditions. Interestingly, we show that the universal relation, describing the ratio between the end-to-end distance of passive polymer chains in cylindrical channels and in bulk is broken by activity. Finally, we show that the long-time diffusion coefficient under confinement can be rationalised by an analytical model, that takes into account the presence of the channel and the elongated nature of the polymer.

cond-mat.soft↗

arXiv2024

Universal time and length scales of polar active polymer melts

We present an in-depth multi-scale analysis of the conformations and dynamics of polar active polymers, comparing very dilute and very dense conditions. We unveil characteristic length and time scales, common to both dilute and dense systems, that recapitulate the conformational and dynamical properties of these active polymers upon varying both the polymer size and the strength of the activity. Specifically, we find that a correlation (or looping) length characterises the polymer conformations and the monomer dynamics. Instead, the dynamics of the center of mass can be fully characterised by the end-to-end mean-square distance and by the associated relaxation time. As such, we show that the dynamics in melts of polar active polymers are not controlled by entanglements but only by the strength of the self-propulsion.

cond-mat.soft↗

arXiv2023

Conformation and dynamics of partially active linear polymers

We perform numerical simulations of isolated, partially active polymers, driven out-of-equilibrium by a fraction of their monomers. We show that, if the active beads are all gathered in a contiguous block, the position of the section along the chain determines the conformational and dynamical properties of the system. Notably, one can modulate the diffusion coefficient of the polymer from {active-like to passive-like} just by changing the position of the active block. Further, in special cases, enhancement of diffusion can be achieved by decreasing the overall polymer activity. Our findings may help in the modelization of active biophysical systems, such as filamentous bacteria or worms.

cond-mat.soft↗

arXiv2023

Non-monotonous translocation time of polymers across pores

Polymers confined in corrugated channels, i.e. channels of varying amplitude, display {multiple local maxima and minima of the diffusion coefficient upon increasing their degree of polymerization $N$}. We propose a theoretical effective free energy for linear polymers based on a Fick-Jacobs approach. We validate the predictions against numerical data, obtaining quantitative agreement for {the effective free energy, the diffusion coefficient and the Mean First Passage Time}. Finally, we employ the effective free energy to compute the polymer lengths $N_{min}$ at which the diffusion coefficient presents a minimum: we find a scaling expression that we rationalize with a blob model. Our results could be useful to design porous adsorbers, that separate polymers of different sizes without the action of an external flow.

cond-mat.soft↗