arXiv subjects

Emanuela Bianchi

Publications and source records attributed to Emanuela Bianchi.

At least 19 recordsLinked to original sources

arXiv2025

Dynamics of a Bottom-Heavy Janus Particle Near a Wall Under Shear Flow

After our attention was brought to recent work by Pelargonio and Zaconne regarding the deviation of the white noise function for systems at very large shear, we have included the work as a reference of interest to our readers and clarified the definition of our Peclet number with respect to the Brownian diffusion of the particle as well as included a brief discussion of the magnitude of our shear rate compared to the bath frequency to clarify that the standard white noise applies in our system.

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

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

Two-stage assembly of patchy ellipses: From bent-core particlesto liquid crystal analogs

We investigate the two-dimensional behavior of colloidal patchy ellipsoids specifically designed to follow a two-step assembly process from the monomer state to mesoscopic liquid-crystal phases, via the formation of so-called bent-core units at the intermediate stage. Our model comprises a binary mixture of ellipses interacting via the Gay-Berne potential and decorated by surface patches, with the binary components being mirror-image variants of each other - referred to as left-handed and right-handed ellipses according to the position of their patches. The surface patches are designed so as in the first stage of the assembly the monomers form bent-cores units, i.e. V-shaped dimers with a specific bent angle. The Gay-Berne interactions, which act between the ellipses, drive the dimers to subsequently form the characteristic phase observed in bent-core liquid crystals. We numerically investigate -- by means of both Molecular Dynamics and Monte Carlo simulations -- the described two-step process: we first optimize a target bent-core unit and we then fully characterize its state diagram in temperature and density, defining the regions where the different liquid crystalline phases dominate.

cond-mat.soft↗

arXiv2024

Features of heterogeneously charged systems at their liquid-liquid critical point

Recently synthesized colloids and biological systems such as proteins, viruses and monoclonal antibodies are heterogeneously charged, i.e., different regions of their surfaces carry different amount of positive or negative charge. Because of charge anisotropy, the electrostatics interactions between these units through the surrounding medium are intristically anisotropic, meaning that they are characterized not only by the attraction between oppositely-charged regions but also by the repulsion between like-charged areas. Recent experiments have shown that the liquid-liquid phase separation of these systems can be driven by anisotropic electrostatics interactions, but it is not clear how the emerging aggregates are affected by charge imbalance and charge patchiness. The ability to experimentally control these two quantities calls for a theoretical understanding of their interplay, which we address here at the critical point. We consider a coarse grained model of anisotropically charged hard spheres whose interaction potential is grounded in a robust mean field theory and perform extensive numerical Monte Carlo simulations to understand the aggregation behavior of these units at the critical point. Stemming from the simplicity of the model, we address the interplay between charge imbalance and charge patchiness with the use of three parameters only and fully rationalize how these features impact the critical point of the model by means of thermodynamic-independent pair properties.

physics.comp-ph↗

arXiv2024

Dilute suspensions of Janus rods: the role of bond and shape anisotropy

Nanometer-sized clusters are often targeted due to their potential applications as nanoreactors or storage/delivery devices. One route to assemble and stabilize finite structures consists in imparting directional bonding patterns between the nanoparticles. When only a portion of the particle surface is able to form an inter-particle bond, finite-size aggregates such as micelles and vesicles may form. Building on this approach, we combine particle shape anisotropy with the directionality of the bonding patterns and investigate the combined effect of particle elongation and surface patchiness on the low density assembly scenario. To this aim, we study the assembly of tip-functionalised Janus hard spherocylinder by means of Monte Carlo simulations. By exploring the effects of changing the interaction strength and range at different packing fractions, we highlight the role played by shape and bond anisotropy on the emerging aggregates (micelles, vesicles, elongated micelles and lamellae). We observe that shape anisotropy plays a crucial role in suppressing phases that are typical to spherical Janus nanoparticles and that a careful tuning of the interaction parameters allows to promote the formation of spherical micelles. These finite-size spherical clusters composed of elongated particles might offer more interstitials and larger surface areas than those offered by micelles of spherical or almost-spherical units, thus enhancing their storage and catalytic properties.

cond-mat.soft↗

arXiv2024

Partially bonded crystals: a pathway to porosity and polymorphism

In recent years, experimental and theoretical investigations have shown that anisotropic colloids can self-organise into ordered porous monolayers, where the interplay of localised bonding sites, so called patches, with the particle's shape is responsible for driving the systems away from close-packing and towards porosity. Until now it has been assumed that patchy particles have to be fully bonded with their neighbouring particles for crystals to form, and that, if full bonding cannot be achieved due to the choice of patch placement, disordered assemblies will form instead. In contrast, we show that by deliberately displacing the patches such that full bonding is disfavored, a different route to porous crystalline monolayers emerges, where geometric frustration and partial bonding are pivotal in the structure formation process. The resulting dangling bonds lead to the emergence of effectively chiral units which then act as building blocks for energetically equivalent crystal polymorphs.

cond-mat.soft↗

arXiv2024

Liquid-liquid phase separation driven by charge heterogeneity

Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and opposite-charge repulsion. While the impact of low functionality on the condensation of the liquid phase has been extensively studied, the combined effect of limited bonding valence and particle charge heterogeneity on the liquid-liquid phase separation has not been investigated yet. We numerically tackle this challenge in a systematic fashion by taking advantage of an efficient coarse-grained model grounded into a robust mean-field description. We consider a relatively simple surface pattern consisting of two charged polar caps and an oppositely charged equatorial belt and investigate how the interplay between geometry and electrostatics affect the critical point parameters. We find that electrostatics has a dramatic effect on the condensation of the liquid phase -- especially in the regime of large polar caps.

cond-mat.soft↗

arXiv2021

Inverse patchy colloids: synthesis, modeling and self-organization

Inverse patchy colloids are nano- to micro-scale particles with a surface divided into differently charged regions. This class of colloids combines directional, selective bonding with a relatively simple particle design: owing to the competitive interplay between the orientation-dependent attraction and repulsion -- induced by the interactions between like/oppositely charged areas -- experimentally accessible surface patterns are complex enough to favor the stabilization of specific structures of interest. Most important, the behavior of heterogeneously charged units can be ideally controlled by means of external parameters, such as the pH and the salt concentration. We present a concise review about this class of systems, spanning the range from the synthesis of model inverse patchy particles to their self-assembly, covering their coarse-grained modeling and the related numerical/analytical treatments.

cond-mat.soft↗

arXiv2020

Hierarchical self-assembly of anisotropic colloidal platelets

Anisotropy at the level of the inter-particle interaction provides the particles with specific instructions for the self-assembly of target structures. The ability to synthesize non-spherical colloids, together with the possibility of controlling the particle bonding pattern via suitably placed interaction sites, is nowadays enlarging the playfield for materials design. We consider a model of anisotropic colloidal platelets with regular rhombic shape and two attractive sites placed along adjacent edges and we run Monte Carlo simulations in two-dimensions to investigate the two-stage assembly of these units into clusters with well-defined symmetries and, subsequently, into extended lattices. Our focus is on how the site positioning and site-site attraction strength can be tuned to obtain micellar aggregates that are robust enough to successively undergo to a second-stage assembly from sparse clusters into a stable hexagonal lattice.

cond-mat.soft↗

arXiv2019

How patchiness controls the properties of chain-like assemblies of colloidal platelets

Patchy colloidal platelets with convex, non-spherical shapes have been realized with different materials at length scales ranging from nanometers to microns. While the assembly of these hard shapes tends to maximize edge-to-edge contacts, as soon as a directional attraction is added -- by means of, e.g., specific ligands along the particle edges -- a competition between shape and bonding anisotropy sets in, giving rise to a complex assembly scenario. We focus here on a two-dimensional system of patchy rhombi, i.e., colloidal platelets with a regular rhombic shape decorated with bonding sites along their perimeter. Specifically, we consider rhombi with two patches, placed on either opposite or adjacent edges. While for the first particle class only chains can form, for the latter we observe the emergence of either chains or loops, depending on the system parameters. According to the patch positioning -- classified in terms of different classes, topologies and distances from the edge center -- we are able to characterize the emerging chain-like assemblies in terms of length, packing abilities, flexibility properties and nematic ordering.

cond-mat.soft↗

arXiv2019

Design of patchy rhombi: from close-packed tilings to open lattices

In the realm of functional materials, the production of two-dimensional structures with tuneable porosity is of paramount relevance for many practical applications: surfaces with regular arrays of pores can be used for selective adsorption or immobilization of guest units that are complementary in shape and/or size to the pores, thus achieving, for instance, selective filtering or well-defined responses to external stimuli. The principles that govern the formation of such structures are valid at both the molecular and the colloidal scale. Here we provide simple design directions to combine the anisotropic shape of the building units -- either molecules or colloids -- and selective directional bonding. Using extensive computer simulations we show that regular rhombic platelets decorated with attractive and repulsive interaction sites lead to specific tilings, going smoothly from close-packed arrangements to open lattices. The rationale behind the rich tiling scenario observed can be described in terms of steric incompatibilities, unsatisfied bonding geometries and interplays between local and long-range order.

cond-mat.soft↗

arXiv2018

Tuning the order of colloidal monolayers: assembly of heterogeneously charged colloids close to a patterned substrate

We study the behavior of negatively charged colloids with two positively charged polar caps close to a planar patterned surface. The competition between the different anisotropic components of the particle-particle interaction patterns is able by itself to give rise to a rich assembly scenario: colloids with charged surface patterns form different crystalline domains when adsorbed to a homogeneously charged substrate. Here we consider substrates composed of alternating (negative/neutral, positive/neutral and positive/negative) parallel stripes and, by means of Monte Carlo simulations, we investigate the ordering of the colloids on changing the number of the stripes. We show that the additional competition between the two different lengths scales characterizing the system ($i.e.,$ the particle interaction range and the size of the stripes) gives rise to a plethora of distinct particle arrangements, where some well-defined trends can be observed. By accurately tuning the substrate charged motif it is possible to, $e. g.,$ promote specific particles arrangements, disfavor crystalline domains or induce the formation of extended, open clusters.

cond-mat.soft↗

arXiv2017

Limiting the valence: advancements and new perspectives on patchy colloids, soft functionalized nanoparticles and biomolecules

Limited bonding valence, usually accompanied by well-defined directional interactions and selective bonding mechanisms, is nowadays considered among the key ingredients to create complex structures with tailored properties: even though isotropically interacting units already guarantee access to a vast range of functional materials, anisotropic interactions can provide extra instructions to steer the assembly of specific architectures. The anisotropy of effective interactions gives rise to a wealth of self-assembled structures both in the realm of suitably synthesized nano- and micro-sized building blocks and in nature, where the isotropy of interactions is often a zero-th order description of the complicated reality. In this review, we span a vast range of systems characterized by limited bonding valence, from patchy colloids of new generation to polymer-based functionalized nanoparticles, DNA-based systems and proteins, and describe how the interaction patterns of the single building blocks can be designed to tailor the properties of the target final structures.

cond-mat.soft↗

arXiv2015

Generalized inverse patchy colloid model

We generalize the inverse patchy colloid model that was originally developed for heterogeneously charged particles with two identical polar patches and an oppositely charged equator to a model that can have a considerably richer surface pattern. Based on a Debye-Hueckel framework, we propose a coarse-grained description of the effective pair interactions that is applicable to particles with an arbitrary patch decoration. We demonstrate the versatility of this approach by applying it to models with (i) two differently charged and/or sized patches, and (ii) three, possibly different patches.

cond-mat.soft↗

arXiv2014

Theoretical and numerical investigations of inverse patchy colloids in the fluid phase

We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter sized particles with differently charged surface regions. We extend conventional integral equation schemes to this particular class of systems: our approach is based on the so-called multi-density Ornstein-Zernike equation, supplemented by the associative Percus-Yevick approximation (APY). To validate the accuracy of our framework, we compare the obtained results with data extracted from $NpT$ and $NVT$ Monte Carlo simulations. In addition, other theoretical approaches are used to calculate the properties of the system: the reference hypernetted-chain (RHNC) method and the Barker-Henderson thermodynamic perturbation theory. Both APY and RHNC frameworks provide accurate predictions for the pair distribution functions: APY results are in slightly better agreement with MC data, in particular at lower temperatures where the RHNC solution does not converge.

cond-mat.soft↗

arXiv2014

Inverse patchy colloids with small patches: fluid structure and dynamical slowing down

Inverse Patchy Colloids (IPCs) differ from conventional patchy particles because their patches repel (rather than attract) each other and attract (rather than repel) the part of the colloidal surface that is free of patches. These particular features occur, .e.g., in heterogeneously charged colloidal systems. Here we consider overall neutral IPCs carrying two, relatively small, polar patches. Previous studies of the same model under planar confinement have evidenced the formation of branched, disordered aggregates composed of ring-like structures. We investigate here the bulk behavior of the system via molecular dynamics simulations, focusing on both the structure and the dynamics of the fluid phase in a wide region of the phase diagram. Additionally, the simulation results for the static observables are compared to the Associative Percus Yevick solution of an integral equation approach based on the multi-density Ornstein-Zernike theory. A good agreement between theoretical and numerical quantities is observed even in the region of the phase diagram where the slowing down of the dynamics occurs.

cond-mat.soft↗

arXiv2012

Predicting Patchy Particle Crystals: Variable Box Shape Simulations and Evolutionary Algorithms

We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an approach based on Monte Carlo simulations in the isobaric-isothermal ensemble and (ii) an optimization technique based on ideas of evolutionary algorithms. We show that the two methods are equally successful and provide consistent results on crystalline phases of patchy particle systems.

physics.comp-ph↗