Hard-core Interactions Research Articles

Driven topological systems in the classical limit

Periodically-driven quantum systems can exhibit topologically non-trivial behaviour, even when their quasi-energy bands have zero Chern numbers. Much work has been conducted on non-interacting quantum-mechanical models where this kind of behaviour is present. However, the inclusion of interactions in out-of-equilibrium quantum systems can prove to be quite challenging. On the other hand, the classical counterpart of hard-core interactions can be simulated efficiently via constrained random walks. The non-interacting model proposed by Rudner et al. [Phys. Rev. X 3, 031005 (2013)], has a special point for which the system is equivalent to a classical random walk. We consider the classical counterpart of this model, which is exact at a special point even when hard-core interactions are present, and show how these quantitatively affect the edge currents in a strip geometry. We find that the interacting classical system is well described by a mean-field theory. Using this we simulate the dynamics of the classical system, which show that the interactions play the role of Markovian, or time dependent disorder. By comparing the evolution of classical and quantum edge currents in small lattices, we find regimes where the classical limit considered gives good insight into the quantum problem.

Calculating elastic constants of bent–core molecules from Onsager-theory-based tensor model

ABSTRACTThe orientational elasticity of the uniaxial and the biaxial nematic phases is deduced earlier. For bent–core molecules with hardcore interaction, we examine how the molecular shape affects the elastic constants of these phases. The calculation is built on a tensor model based on the Onsager theory. The elastic constants are expressed by the coefficients in the tensor model, and these coefficients are derived from molecular parameters. We calculate the elastic constants of bent–core molecules as functions of the bending angle, concentration and thickness. We also examine the elastic constants of star molecules, where we focus on the effect of the extra arm.

New scenarios for hard-core interactions in a hadron resonance gas

The equation of state of a baryon-symmetric hadronic matter with hard-sphere interactions is studied. It is assumed that mesons are point-like, but baryons and antibaryons have the same hard-core radius rB. Three possibilities are considered: 1) the baryon-baryon and antibaryon-baryon interactions are the same; 2) baryons do not interact with antibaryons; 3) the baryon-antibaryon and meson-(anti)baryon interactions are negligible. By choosing the parameter rB=0.3-0.6 fm, we calculate the nucleon to pion ratio as a function of temperature and perform the fit of hadron yields measured in central Pb+Pb collisions at the bombarding energy Ecm=2.76 TeV per nucleon pair. New nontrivial effects in the interacting hadron resonance gas at temperatures 150-200 MeV are found.

Coarsening and persistence in a one-dimensional system of orienting arrowheads: Domain-wall kinetics withA+B→0

We demonstrate the large-scale effects of the interplay between shape and hard-core interactions in a system with left- and right-pointing arrowheads <> on a line, with reorientation dynamics. This interplay leads to the formation of two types of domain walls, >< (A) and <> (B). The correlation length in the equilibrium state diverges exponentially with increasing arrowhead density, with an ordered state of like orientations arising in the limit. In this high-density limit, the A domain walls diffuse, while the B walls are static. In time, the approach to the ordered state is described by a coarsening process governed by the kinetics of domain-wall annihilation A+B→0, quite different from the A+A→0 kinetics pertinent to the Glauber-Ising model. The survival probability of a finite set of walls is shown to decay exponentially with time, in contrast to the power-law decay known for A+A→0. In the thermodynamic limit with a finite density of walls, coarsening as a function of time t is studied by simulation. While the number of walls falls as t^{-1/2}, the fraction of persistent arrowheads decays as t^{-θ} where θ is close to 1/4, quite different from the Ising value. The global persistence too has θ=1/4, as follows from a heuristic argument. In a generalization where the B walls diffuse slowly, θ varies continuously, increasing with increasing diffusion constant.

Tuning the phase diagram of colloid-polymer mixtures via Yukawa interactions.

Theory that predicts the phase behavior of interacting Yukawa spheres in a solution containing nonadsorbing polymer is presented. Our approach accounts for multiple overlap of depletion zones. It is found that additional Yukawa interactions beyond hard core interactions strongly affect the location and presence of coexistence regions and phase states. The theoretical phase diagrams are compared with Monte Carlo simulations. The agreement between the two approaches supports the validity of the theoretical approximations made and confirms that, by choosing the parameters of the interaction potentials, tuning of the binodals is possible. The critical end point characterizes the phase diagram topology. It is demonstrated how an additional Yukawa interaction shifts this point with respect to the hard sphere case. Provided a certain depletant-to-colloid size ratio for which a stable colloidal gas-liquid phase coexistence takes place for hard spheres, added direct interactions turn this into a metastable gas-liquid equilibrium. The opposite case, the induction of a stable gas-liquid coexistence where only fluid-solid was present for hard spheres, is also reported.

Aggregation models on hypergraphs

Following a newly introduced approach by Rasetti and Merelli we investigate the possibility to extract topological information about the space where interacting systems are modelled. From the statistical datum of their observable quantities, like the correlation functions, we show how to reconstruct the activities of their constitutive parts which embed the topological information. The procedure is implemented on a class of polymer models on hypergraphs with hard-core interactions. We show that the model fulfils a set of iterative relations for the partition function that generalise those introduced by Heilmann and Lieb for the monomer–dimer case. After translating those relations into structural identities for the correlation functions we use them to test the precision and the robustness of the inverse problem. Finally the possible presence of a further interaction of peer-to-peer type is considered and a criterion to discover it is identified.

Meaningful timescales from Monte Carlo simulations of particle systems with hard-core interactions

A new Markov Chain Monte Carlo method for simulating the dynamics of particle systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is associated with minima in the energy landscape, in the proposed method, the state of the system is associated with the set of paths traveled by the atoms and the transition probabilities for an atom to be displaced are proportional to the corresponding velocities. In this way, the number of possible state-to-state transitions is reduced to a discrete set, and a direct link between the Monte Carlo time step and true physical time is naturally established. The resulting rejection-free algorithm is validated against event-driven molecular dynamics: the equilibrium and non-equilibrium dynamics of hard disks converge to the exact results with decreasing displacement size.

Limit theorems in the imitative monomer-dimer mean-field model via Stein’s method

We consider the imitative monomer-dimer model on the complete graph introduced in the work of Alberici et al. [J. Math. Phys. 55, 063301-1–063301-27 (2014)]. It was shown that this model is described by the monomer density and has a phase transition along certain coexistence curve, where the monomer and dimer phases coexist. More recently, it was understood [D. Alberici et al., Commun. Math. Phys. (published online, 2016)] that the monomer density exhibits the central limit theorem away from the coexistence curve and enjoys a non-normal limit theorem at criticality with normalized exponent 3/4. By reverting the model to a weighted Curie-Weiss model with hard core interaction, we establish the complete description of the fluctuation properties of the monomer density on the full parameter space via Stein’s method of exchangeable pairs. Our approach recovers what were established in the work of Alberici et al. [Commun. Math. Phys. (published online, 2016)] and furthermore allows to obtain the conditional central limit theorems along the coexistence curve. In all these results, the Berry-Esseen inequalities for the Kolmogorov-Smirnov distance are given.

Study of hard core repulsive interactions in an hadronic gas from a comparison with lattice QCD

We study the influence of hard-core repulsive interactions within the Hadron- Resonace Gas model in comparison to first principle calculation performed on a lattice. We check the effect of a bag-like parametrization for particle eigenvolume on flavor correlators, looking for an extension of the agreement with lattice simulations up to higher temperatures, as was yet pointed out in an analysis of hadron yields measured by the ALICE experiment. Hints for a flavor depending eigenvolume are present.

A variational approach to the liquid-vapor phase transition for hardcore ions in the bulk and in nanopores.

We employ a field-theoretical variational approach to study the behavior of ionic solutions in the grand canonical ensemble. To describe properly the hardcore interactions between ions, we use a cutoff in Fourier space for the electrostatic contribution of the grand potential and the Carnahan-Starling equation of state with a modified chemical potential for the pressure one. We first calibrate our method by comparing its predictions at room temperature with Monte Carlo results for excess chemical potential and energy. We then validate our approach in the bulk phase by describing the classical "ionic liquid-vapor" phase transition induced by ionic correlations at low temperature, before applying it to electrolytes at room temperature confined to nanopores embedded in a low dielectric medium and coupled to an external reservoir of ions. The ionic concentration in the nanopore is then correctly described from very low bulk concentrations, where dielectric exclusion shifts the transition up to room temperature for sufficiently tight nanopores, to high concentrations where hardcore interactions dominate which, as expected, modify only slightly this ionic "capillary evaporation."

Current of interacting particles inside a channel of exponential cavities: Application of a modified Fick-Jacobs equation.

Recently a nonlinear Fick-Jacobs equation has been proposed for the description of transport and diffusion of particles interacting through a hard-core potential in tubes or channels of varying cross section [Suárez et al., Phys. Rev. E 91, 012135 (2015)]PLEEE81539-375510.1103/PhysRevE.91.012135. Here we focus on the analysis of the current and mobility when the channel is composed by a chain of asymmetric cavities and a force is applied in one or the opposite direction, for both interacting and noninteracting particles, and compare analytical and Monte Carlo simulation results. We consider a cavity with a shape given by exponential functions; the linear Fick-Jacobs equation for noninteracting particles can be exactly solved in this case. The results of the current difference (when a force is applied in opposite directions) are more accurate for the modified Fick-Jacobs equation for particles with hard-core interaction than for noninteracting ones.

Complexes of PEO-PPO-PEO triblock copolymer P123 and bile salt sodium glycodeoxycholate in aqueous solution: A small angle X-ray and neutron scattering investigation

Small angle X-ray (SAXS) and neutron scattering techniques were combined to study mixed complexes formed between micelles of the nonionic amphiphilic PEO-PPO-PEO copolymer (P123) and the anionic bile salt (NaGDC) in aqueous solution. The purpose was to investigate the structural parameters of the charged complexes, such as size and internal structure, as well as their interparticle interactions in aqueous solution. The overall aim of this work was to gain understanding of how thermoresponsive PEO-PPO-PEO block copolymers interact with bile salts in order to make predictions as to whether they can be put forward as a new class of bile salt sequestrants in the treatment of bile-salt related diseases. The system was investigated at a constant P123 concentration of 1.74mM and bile salt concentrations were varied up to a molar ratio nNaGDC/nP123 (MR)=5.7. It was found that the NaGDC molecules preferentially associated to the PEO corona of the P123 micelle and due to their amphiphilic nature, close to the core/corona interface. Because of this association the micelles became charged causing their reciprocal interparticle repulsions in solution to increase. In parallel, the association caused a decrease in the core radius accompanied by dehydration, which in turn led to a decrease in total radius of the “P123 micelle-NaGDC” complexes. To elucidate the effect of the interactions on their diffusive motion, an interaction model based on a spherical particle with a hard-core interaction shell was employed using the fitted SAXS data. At higher molar ratios, the interparticle interaction was increasingly screened because of nonadsorbed bile salt in the surrounding solution. Meanwhile, a further decrease in total radial size of the P123 micelle-NaGDC complexes occurred due to a decrease in the aggregation number of P123 as the bile salt finally disintegrated the complexes. However, the micelles were found to be more stable and less prone to disintegration in D2O. This investigation demonstrated the importance of using small angle scattering techniques for studying intermolecular interactions in order to gain understanding of how natural surfactants influence the aggregation behavior of amphiphilic polymers.

Effective long-distance interaction from short-distance interaction in a periodically driven one-dimensional classical system

We study the classical dynamics of many interacting particles in a periodically driven one-dimensional (1D) system. We show that under the rotating wave approximation (RWA), a short-distance 1D interaction ($\delta$ function or hard-core interaction), becomes a long-distance two-dimensional (2D) interaction which only depends on the distance in the phase space of the rotating frame. The RWA interaction describes the effect of the interaction on the slowly changing amplitude and phase of the oscillating particles, while the fast oscillations take on the role of a force carrier, which allows for interaction over much larger effective distances.

Scaling Limits in Models of Statistical Mechanics

The emphasis of the workshop was on the deep relations between, on the one hand, recent advances in probabilistic investigation of statistical mechanical models and spatial stochastic processes and, on the other hand, rigorous field-theoretic and analytic methods of mathematical physics. There were 52 participants, including 6 postdocs and graduate students, working in diverse intertwining areas of probability, statistical mechanics and field theory. Specific topics addressed during the 24 talks include: Universality and critical phenomena, disordered models, Gaussian free field (GFF), stochastic representation of classical and quantum-mechanical models and related random interchange and permutation processes, random planar graphs and unimodular planar maps, random walks on critical graphs and the Alexander-Orbach conjecture, reinforced random walks and non-linear -models, metastability, aging, equilibrium and dynamics for continuum particles with hard core interactions, non-equilibrium dynamics and Toom’s interfaces.

Shells of charge: a density functional theory for charged hard spheres

A functional for the electrostatic excess free-energy for charged, hard sphere fluids is proposed. The functional is derived from two complementary, but equivalent, interpretations of the mean spherical approximation (MSA). The first combines fundamental measure theory (FMT) from hard-core interactions with the idea that MSA can be interpreted in terms of the interaction spherical shells of charge. This formulation gives the free-energy density as a function of weighted densities. When all the ions have the same size, the functional adopts an FMT-like form. The second in effect ‘functionalizes’ the derivation of MSA; that is, it generalizes the MSA as a functional-based version of MSA (fMSA). This formulation defines the free-energy density as a function of a position-dependent MSA screening parameter and the weighted densities of the FMT approach. This FMT/fMSA functional is shown to give accurate density profiles, as compared to Monte Carlo simulations, under a wide range of ion concentrations, size asymmetries, and valences.

Superglass Phase of Interaction-Blockaded Gases on a Triangular Lattice.

We investigate the quantum phases of monodispersed bosonic gases confined to a triangular lattice and interacting via a class of soft-shoulder potentials. The latter correspond to soft-core potentials with an additional hard-core onsite interaction. Using exact quantum MonteCarlo simulations, we show that the low temperature phases for weak and strong interactions following a temperature quench are a homogeneous superfluid and a glass, respectively. The latter is an insulating phase characterized by inhomogeneity in the density distribution and structural disorder. Remarkably, we find that for intermediate interaction strengths a superglass occurs in an extended region of the phase diagram, where glassy behavior coexists with a sizable finite superfluid fraction. This glass phase is obtained in the absence of geometrical frustration or external disorder and is a result of the competition of quantum fluctuations and cluster formation in the corresponding classical ground state. For high enough temperature, the glass and superglass turn into a floating stripe solid and a supersolid, respectively. Given the simplicity and generality of the model, these phases should be directly relevant for state-of-the-art experiments with Rydberg-dressed atoms in optical lattices.

Understanding the influence of capillary waves on solvation at the liquid-vapor interface.

This work investigates the question if surface capillary waves (CWs) affect interfacial solvation thermodynamic properties that determine the propensity of small molecules toward the liquid-vapor interface. We focus on (1) the evaluation of these properties from molecular simulations in a practical manner and (2) understanding them from the perspective of theories in solvation thermodynamics, especially solvent reorganization effects. Concerning the former objective, we propose a computational method that exploits the relationship between an external field acting on the liquid-vapor interface and the magnitude of CWs. The system considered contains the solvent, an externally applied field (f) and the solute molecule fixed at a particular location. The magnitude of f is selected to induce changes in CWs. The difference between the solvation free energies computed in the presence and in the absence of f is then shown to quantify the contribution of CWs to interfacial solvation. We describe the implementation of this method in the canonical ensemble by using a Lennard-Jones solvent and a non-ionic solute. Results are shown for three types of solutes that differ in the nature of short-ranged repulsive (hard-core) interactions. Overall, we observe that CWs have a negligible or very small effect on the interfacial solvation free energy of a solute molecule fixed near the liquid-vapor interface for the above systems. We also explain how the effects of pinning or dampening of CWs caused by a fixed solute are effectively compensated and do not contribute to the solvation free energy.

Consistency of likelihood estimation for Gibbs point processes

Strong consistency of the maximum likelihood estimator (MLE) for parametric Gibbs point process models is established. The setting is very general. It includes pairwise pair potentials, finite and infinite multibody interactions and geometrical interactions, where the range can be finite or infinite. The Gibbs interaction may depend linearly or non-linearly on the parameters, a particular case being hardcore parameters and interaction range parameters. As important examples, we deduce the consistency of the MLE for all parameters of the Strauss model, the hardcore Strauss model, the Lennard-Jones model and the area-interaction model.

Variational principle for Gibbs point processes with finite range interaction

The variational principle for Gibbs point processes with general finite range interaction is proved. Namely, the Gibbs point processes are identified as the minimizers of the free excess energy equals to the sum of the specific entropy and the mean energy. The interaction is very general and includes superstable pairwise potential, finite or infinite multibody potential, geometrical interaction, hardcore interaction. The only restrictive assumption involves the finite range property.

Diffusion and Subdiffusion of Interacting Particles on Comblike Structures.

We study the dynamics of a tracer particle (TP) on a comb lattice populated by randomly moving hard-core particles in the dense limit. We first consider the case where the TP is constrained to move on the backbone of the comb only. In the limit of high density of the particles, we present exact analytical results for the cumulants of the TP position, showing a subdiffusive behavior ∼t^{3/4}. At longer times, a second regime is observed where standard diffusion is recovered, with a surprising nonanalytical dependence of the diffusion coefficient on the particle density. When the TP is allowed to visit the teeth of the comb, based on a mean-field-like continuous time random walk description, we unveil a rich and complex scenario with several successive subdiffusive regimes, resulting from the coupling between the geometrical constraints of the comb lattice and particle interactions. In this case, remarkably, the presence of hard-core interactions asymptotically speeds up the TP motion along the backbone of the structure.