arXiv subjects

Daniel de las Heras

Publications and source records attributed to Daniel de las Heras.

At least 19 recordsLinked to original sources

arXiv2026

Machine-learned topological transport of magnetic colloids

By modulating the orientation of a uniform magnetic field it is possible to transport magnetic microparticles above magnetic patterns. In periodic patterns, driving control loops that wind around special orientations, which are dictated by the symmetry of the pattern, induce transport by one unit cell. The transport is topologically protected with trajectories controlled by the winding numbers of the control loop around the special orientations. In non-periodic patterns, the special orientations are position dependent, precluding a global characterization of the transport using a small set of winding numbers. We use here a reinforcement learning agent trained with Brownian dynamics simulation data that uses the local environment of the magnetic pattern to decide an action over the control loop. The agent autonomously discovers topological transport protocols directly from the particle response without prior characterization of the magnetic potential landscape. An agent trained solely on a complex non-periodic pattern directly generalizes to completely unseen periodic, quasicrystalline, and disordered substrates. Moreover, the agent dynamically adjusts the control loop to transport particles across lattice defects and to counterbalance external drift forces that would cause static topological loops to fail. By adding a pathfinding algorithm to the model, we additionally achieve simultaneous, independent transport of multiple identical colloids along different on demand trajectories. We demonstrate that the control loops can be directly transferred to an experimental setup to successfully drive magnetic microparticles across a non-uniform magnetic thin film.

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arXiv2026

Superadiabatic Dynamical Density Functional Theory for One-Dimensional Brownian Hard-Rod Fluids

We study the relaxation dynamics of a one-dimensional system of hard rods at the level of one-body fields using superadiabatic dynamical density functional theory, and compare the results with Brownian dynamics simulations. The theory uses the exact equilibrium excess free energy functional and incorporates superadiabatic effects from first principles via an adiabatic closure relation at the three-particle level. The predicted superadiabatic response shows very good agreement with simulation data, provided that initial-state ensemble differences between theory and simulations remain small. Furthermore, we evaluate an approximate power functional theory based on a velocity-gradient expansion, which also yields an accurate superadiabatic response, although requiring a memory kernel extracted from simulation data.

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arXiv2026

Biaxial nematics and nematic-nematic demixing in polydisperse mixtures of hard board-like particle fluids

We study the bulk phase behavior of a polydisperse liquid crystal fluid made of biaxial boards with restricted orientations using both fundamental measure theory and Monte Carlo computer simulations. The continuous polydispersity is included in the intermediate particle length of the boards via a truncated Schulz distribution. By calculating several phase diagrams across a range of polydispersity coefficients, we find that polydispersity (i) enhances demixing between two uniaxial nematic phases and (ii) expands the stability region of the biaxial phase. Although metastable with respect to non-uniform phases, we identify certain mixtures exhibiting two-phase coexistence paths involving uniaxial-uniaxial and uniaxial-biaxial phase separations. Whether these paths can be completed depends on the precise shape of the parent distribution function. Monte Carlo simulations performed for a representative case exhibit the same phase diagram topology predicted by theory, thereby validating the theoretical approach. The main difference between both approaches lies in quantitative agreement, with simulated phase transitions systematically occurring at higher packing fractions than those predicted theoretically. Our combined theoretical and simulation results may prove relevant to the design and interpretation of sedimentation experiments on colloidal suspensions of polydisperse anisotropic particles.

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arXiv2025

Sedimentation profiles and phase stacking diagrams in polydisperse hard rounded rectangle fluids

We analyze the sedimentation behavior of a polydisperse two-dimensional liquid-crystal fluid using a local density functional theory based on scaled particle theory. Polydispersity is incorporated through variations in the roundness of hard rectangular particles interacting solely via excluded area effects. Despite its simplicity, the model displays a rich phenomenology. In bulk, the fluid exhibits isotropic, nematic, and tetratic phases. In sedimentation, we obtain complex phase stacking diagrams featuring multiphasic stacking sequences with up to four stacks of different bulk phases, inverted stacking sequences such as top isotropic and bottom nematic together with top nematic and bottom isotopic, as well as stacking sequences with reentrant stacks such as tetratic and nematic stacks floating between two isotropic stacks. This phenomenology arises as a result of an intricate coupling between particle polydispersity and the effect of gravity. Our approach can be easily adapted to investigate the sedimentation behaviour of other polydisperse colloidal systems.

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arXiv2025

Topological sorting of magnetic colloidal bipeds

Topologically nontrivial adiabatic loops of the orientation of a homogeneous external magnetic field drive the walking of paramagnetic colloidal bipeds above a deformed quasi-periodic magnetic square pattern. Depending on the topological properties of the loop we can simultaneously control the walking directions of colloidal bipeds as a function of their size and as a function of the size of a deformed unit cell of the pattern. The bipeds walk performing steps with their two feet alternatingly grounding one foot and lifting the other. The step width of the bipeds is given by a set of winding numbers $(w_x,w_{y})\in Z^2$ -- a set of topological invariants -- that can only change by integers as we continuously increase the length of the bipeds. We experimentally use this discrete size dependence for the robust sorting of bipeds according to their length.

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arXiv2025

Topologically cloaked magnetic colloidal transport

Cloaking is a method of making obstacles undetectable. Here we cloak unit cells of a magnetic pattern squeezed into an otherwise periodic pattern from a magnetically driven colloidal flow. We apply a time-periodic external magnetic field loop to an ensemble of paramagnetic colloidal particles on the deformed periodic magnetic pattern. There exist topological loops where the particles avoid to trespass the cloaked regions by robustly traveling around the cloak. Afterwards the ensemble of particles continues with a motion identical to the motion as if the distorted region were nonexistent and the ensemble would have trespassed the undeformed region. We construct the cloak by continuously squeezing new conformally mapped unit cells between those of the originally undeformed and periodic pattern. We find a cloaking/decloaking transition as a function of the size and shape of the newly squeezed-in region. A cloak is scalable to arbitrary size if the biholomorphic map from the undistorted periodic lattice to the region outside the cloak locally rotates by less than an angle of forty five degrees. The work generalizes cloaking from waves toward particles.

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arXiv2024

Magnetic colloidal single particles and dumbbells on a tilted washboard moire pattern in a precessing external field

We measure the dynamical behavior of colloidal singlets and dumbbells on an inclined magnetic moiré pattern, subject to a precessing external homogeneous magnetic field. At low external field strength single colloidal particles and dumbbells move everywhere on the pattern: At stronger external field strengths colloidal singlets and dumbbells are localized in generic locations. There are however nongeneric locations of flat channels that cross the moiré Wigner Seitz cell. In the flat channels we find gravitational driven translational and non-translational dynamic phase behavior of the colloidal singlets and dumbbells depending on the external field strength and the precession angle of the external homogeneous magnetic field.

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arXiv2024

Topologically controlled synthesis of active colloidal bipeds

Topological growth control allows to produce a narrow distribution of outgrown colloidal rods with defined and adjustable length. We use an external magnetic field to assemble paramagnetic colloidal spheres into colloidal rods of a chosen length. The rods reside above ametamorphic hexagonalmagnetic pattern. The periodic repetition of specific loops of the orientation of an applied external field renders paramagnetic colloidal particles and their assemblies into active bipeds that walk on the pattern. The metamorphic patterns allow the robust and controlled polymerization of single colloids to bipeds of a desired length. The colloids are exposed to this fixed external control loop that causes multiple simultaneous responses: Small bipeds and single colloidal particles interpret the external magnetic loop as an order to walk toward the active zone, where they assemble and polymerize. Outgrown bipeds interpret the same loop as an order to walk away from the active zone. The topological transition occurs solely for the growing biped and nothing is changed in the environment nor in the magnetic control loop. As in many biological systems the decision of a biped that reached its outgrown length to walk away from the reaction site is made internally, not externally.

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arXiv2024

Neural force functional for non-equilibrium many-body colloidal systems

We combine power functional theory and machine learning to study non-equilibrium overdamped many-body systems of colloidal particles at the level of one-body fields. We first sample in steady state the one-body fields relevant for the dynamics from computer simulations of Brownian particles under the influence of randomly generated external fields. A neural network is then trained with this data to represent locally in space the formally exact functional mapping from the one-body density and velocity profiles to the one-body internal force field. The trained network is used to analyse the non-equilibrium superadiabatic force field and the transport coefficients such as shear and bulk viscosities. Due to the local learning approach, the network can be applied to systems much larger than the original simulation box in which the one-body fields are sampled. Complemented with the exact non-equilibrium one-body force balance equation and a continuity equation, the network yields viable predictions of the dynamics in time-dependent situations. Even though training is based on steady states only, the predicted dynamics is in good agreement with simulation results. A neural dynamical density functional theory can be straightforwardly implemented as a limiting case in which the internal force field is that of an equilibrium system. The framework is general and directly applicable to other many-body systems of interacting particles following Brownian dynamics.

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arXiv2023

Neural functional theory for inhomogeneous fluids: Fundamentals and applications

We present a hybrid scheme based on classical density functional theory and machine learning for determining the equilibrium structure and thermodynamics of inhomogeneous fluids. The exact functional map from the density profile to the one-body direct correlation function is represented locally by a deep neural network. We substantiate the general framework for the hard sphere fluid and use grand canonical Monte Carlo simulation data of systems in randomized external environments during training and as reference. Functional calculus is implemented on the basis of the neural network to access higher-order correlation functions via automatic differentiation and the free energy via functional line integration. Thermal Noether sum rules are validated explicitly. We demonstrate the use of the neural functional in the self-consistent calculation of density profiles. The results outperform those from state-of-the-art fundamental measure density functional theory. The low cost of solving an associated Euler-Lagrange equation allows to bridge the gap from the system size of the original training data to macroscopic predictions upon maintaining near-simulation microscopic precision. These results establish the machine learning of functionals as an effective tool in the multiscale description of soft matter.

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arXiv2023

Noether-Constrained Correlations in Equilibrium Liquids

Liquid structure carries deep imprints of an inherent thermal invariance against a spatial transformation of the underlying classical many-body Hamiltonian. At first order in the transformation field the Noether theorem yields the local force balance. Three distinct two-body correlation functions emerge at second order, namely the standard two-body density, the localized force-force correlation function, and the localized force gradient. An exact Noether sum rule interrelates these correlators. Simulations of Lennard-Jones, Yukawa, soft-sphere dipolar, Stockmayer, Gay-Berne and Weeks-Chandler-Andersen liquids, of monatomic water and of a colloidal gel former demonstrate their fundamental role in the characterization of spatial structure.

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arXiv2023

Perspective: How to overcome dynamical density functional theory

We argue in favour of developing a comprehensive dynamical theory for rationalizing, predicting, designing, and machine learning nonequilibrium phenomena that occur in soft matter. To give guidance for navigating the theoretical and practical challenges that lie ahead, we discuss and exemplify the limitations of dynamical density functional theory. Instead of the implied adiabatic sequence of equilibrium states that this approach provides as a makeshift for the true time evolution, we posit that the pending theoretical tasks lie in developing a systematic understanding of the dynamical functional relationships that govern the genuine nonequilibrium physics. While static density functional theory gives a comprehensive account of the equilibrium properties of many-body systems, we argue that power functional theory is the only present contender to shed similar insights into nonequilibrium dynamics, including the recognition and implementation of exact sum rules that result from the Noether theorem. As~a~demonstration of the power functional point of view, we consider an idealized steady sedimentation flow of the three-dimensional Lennard-Jones fluid and machine-learn the kinematic map from the mean motion to the internal force field. The trained model is capable of both predicting and designing the steady state dynamics universally for various target density modulations. This demonstrates the significant potential of using such techniques in nonequilibrium many-body physics and overcomes both the conceptual constraints of dynamical density functional theory as well as the limited availability of its analytical functional approximations.

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arXiv2023

Effect of sample height and particle elongation in the sedimentation of colloidal rods

We study theoretically the effect of a gravitational field on the equilibrium behaviour of a colloidal suspension of rods with different length-to-width aspect ratios. The bulk phases of the system are described with analytical equations of state. The gravitational field is then incorporated via sedimentation path theory, which assumes a local equilibrium condition at each altitude of the sample. The bulk phenomenology is significantly enriched by the presence of the gravitational field. In a suspension of elongated rods with five stable phases in bulk, the gravitational field stabilizes up to fifteen different stacking sequences. The sample height has a non-trivial effect on the stable stacking sequence. New layers of distinct bulk phases appear either at the top, at the bottom, or simultaneously at the top and the bottom when increasing the sample height at constant colloidal concentration. We also study sedimentation in a mass-polydisperse suspension in which all rods have the same shape but different buoyant masses.

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arXiv2023

Reduced-variance orientational distribution functions from torque sampling

We introduce a method to sample the orientational distribution function in computer simulations. The method is based on the exact torque balance equation for classical many-body systems of interacting anisotropic particles in equilibrium. Instead of the traditional counting of events, we reconstruct the orientational distribution function via an orientational integral of the torque acting on the particles. We test the torque sampling method in two- and three-dimensions, using both Langevin dynamics and overdamped Brownian dynamics, and with two interparticle interaction potentials. In all cases the torque sampling method produces profiles of the orientational distribution function with better accuracy than those obtained with the traditional counting method. The accuracy of the torque sampling method is independent of the bin size, and hence it is possible to resolve the orientational distribution function with arbitrarily small angular resolutions.

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arXiv2023

Inhomogeneous steady shear dynamics of a three-body colloidal gel former

We investigate the stationary flow of a colloidal gel under an inhomogeneous external shear force using adaptive Brownian dynamics simulations. The interparticle forces are derived from the Stillinger-Weber potential, where the three-body term is tuned to enable network formation and gelation in equilibrium. When subjected to the shear force field, the system develops remarkable modulations in the one-body density profile. Depending on the shear magnitude, particles accumulate either in quiescent regions or in the vicinity of maximum net flow, and we deduce this strong non-equilibrium response to be characteristic of the gel state. Studying the components of the internal force parallel and perpendicular to the flow direction reveals that the emerging flow and structure of the stationary state are driven by significant viscous and structural superadiabatic forces. Thereby, the magnitude and nature of the observed non-equilibrium phenomena differs from the corresponding behavior of simple fluids. We demonstrate that a simple power functional theory reproduces accurately the viscous force profile, giving a rationale of the complex dynamical behavior of the system.

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arXiv2022

Sedimentation path theory for mass-polydisperse colloidal systems

Both polydispersity and the presence of a gravitational field are inherent to essentially any colloidal experiment. While several theoretical works have focused on the effect of polydispersity on the bulk phase behavior of a colloidal system, little is known about the effect of a gravitational field on a polydisperse colloidal suspension. We extend here sedimentation path theory to study sedimentation-diffusion-equilibrium of a mass-polydisperse colloidal system: the particles possess different buoyant masses but they are otherwise identical. The model helps to understand the interplay between gravity and polydispersity on sedimentation experiments. Since the theory can be applied to any parent distribution of buoyant masses, it can be also used to study sedimentation of monodisperse colloidal systems. We find that mass-polydispersity has a strong influence in colloidal systems near density matching for which the bare density of the colloidal particles equals the solvent density. To illustrate the theory, we study crystallization in sedimentation-diffusion-equilibrium of a suspension of mass-polydisperse hard spheres.

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arXiv2022

Colloidal transport in twisted lattices of optical tweezers

We simulate the transport of colloidal particles driven by a static and homogeneous drift force, and subject to the optical potential created by two lattices of optical tweezers. The lattices of optical tweezers are parallel to each other, shifted, and rotated by a twist angle. Due to a negative interference between the potential of the two lattices, flat channels appear in the total optical potential. At specific twist angles, known as magic-angles, the flat channels percolate the entire system and the colloidal particles can then be transported using a weak external drift force. We characterize the transport in both square and hexagonal lattices of twisted optical tweezers

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arXiv2021

Gravity-induced phase phenomena in plate-rod colloidal mixtures

Gravity can affect colloidal suspensions since for micrometer-sized particles gravitational and thermal energies can be comparable over vertical length scales of a few millimeters. In mixtures, each species possesses a different buoyant mass, which can make experimental results counter-intuitive and difficult to interpret. Here, we revisit from a theoretical perspective iconic sedimentation-diffusion-equilibrium experiments on colloidal plate-rod mixtures by van der Kooij and Lekkerkerker. We reproduce their findings, including the observation of five different mesophases in a single cuvette. Using sedimentation path theory, we incorporate gravity into a microscopic theory for the bulk of a plate-rod mixture. We also show how to disentangle the effects of gravity from sedimentation experiments to obtain the bulk behavior and make predictions that can be experimentally tested. These include changes in the sequence by altering the sample height. We demonstrate that both buoyant mass ratio and sample height form control parameters to study bulk phase behavior.

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