Attractive Tail Research Articles

Infinite cycles of interacting bosons

Abstract In the first-quantized description of bosonic systems permutation cycles formed by the particles play a fundamental role. In the ideal Bose gas Bose-Enstein condensation (BEC) is signaled by the appearance of infinite cycles. When the particles interact, the two phenomena may not be simultaneous, the existence of infinite cycles is necessary but not sufficient for BEC. We demonstrate that their appearance is always accompanied by a singularity
in the thermodynamic quantities
which in three and four dimensions can be as strong as a one-sided divergence of the isothermal compressibility. Arguments are presented that long-range interactions can give rise to unexpected results, such as the absence of infinite cycles in three dimensions for long-range repulsion or their presence in one and two dimensions if the pair potential has a long attractive tail.

Janus helices: From fully attractive to hard helices.

The phase diagram of hard helices differs from its hard rods counterpart by the presence of chiral "screw" phases stemming from the characteristic helical shape, in addition to the conventional liquid crystal phases also found for rod-like particles. Using extensive Monte Carlo and Molecular Dynamics simulations, we study the effect of the addition of a short-range attractive tail representing solvent-induced interactions to a fraction of the sites forming the hard helices, ranging from a single-site attraction to fully attractive helices for a specific helical shape. Different temperature regimes exist for different fractions of the attractive sites, as assessed in terms of the relative Boyle temperatures, that are found to be rather insensitive to the specific shape of the helical particle. The temperature range probed by the present study is well above the corresponding Boyle temperatures, with the phase behaviour still mainly entropically dominated and with the existence and location of the various liquid crystal phases only marginally affected. The pressure in the equation of state is found to decrease upon increasing the fraction of attractive beads and/or on lowering the temperature at fixed volume fraction, as expected on physical grounds. All screw phases are found to be stable within the considered range of temperatures with the smectic phase becoming more stable on lowering the temperature. By contrast, the location of the transition lines do not display a simple dependence on the fraction of attractive beads in the considered range of temperatures.

On the analyticity of the pressure for a non-ideal gas with high density boundary conditions

We consider a continuous system of classical particles confined in a cubic box Λ interacting through a stable and finite range pair potential with an attractive tail. We study the Mayer series of the grand canonical pressure of the system pΛω(β,λ) at inverse temperature β and fugacity λ in the presence of boundary conditions ω belonging to a very large class of locally finite particle configurations. This class of allowed boundary conditions is the basis for any probability measure on the space of locally finite particle configurations satisfying the Ruelle estimates. We show that the pΛω(β,λ) can be written as the sum of two terms. The first term, which is analytic and bounded as the fugacity λ varies in a Λ-independent and ω-independent disk, coincides with the free-boundary-condition pressure in the thermodynamic limit. The second term, analytic in a ω-dependent convergence radius, goes to zero in the thermodynamic limit. As far as we know, this is the first rigorous analysis of the behavior of the Mayer series of a non-ideal gas subjected to non-free and non-periodic boundary conditions in the low-density/high-temperature regime when particles interact through a non-purely repulsive pair potential.

Attractive N−ϕ interaction and two-pion tail from lattice QCD near physical point

First results on the interaction between the $\ensuremath{\phi}$-meson and the nucleon ($N$) are presented based on the ($2+1$)-flavor lattice QCD simulations with nearly physical quark masses. Using the HAL QCD method, the spacetime correlation of the $N\text{\ensuremath{-}}\ensuremath{\phi}$ system in the spin $3/2$ channel is converted into the $N\text{\ensuremath{-}}\ensuremath{\phi}$ scattering phase shift through the interaction potential. The $N\text{\ensuremath{-}}\ensuremath{\phi}$ potential appears to be a combination of a short-range attractive core and a long-range attractive tail. The latter is found to be consistent with the two-pion exchange (TPE) obtained from the interaction between a color-dipole and the nucleon. The resultant scattering length and effective range for ${m}_{\ensuremath{\pi}}=146.4\text{ }\text{ }\mathrm{MeV}$ are ${a}_{0}^{(3/2)}=\ensuremath{-}1.43(23{)}_{\mathrm{stat}}({{\text{ }}_{\ensuremath{-}06}^{+36})}_{\mathrm{syst}}\text{ }\text{ }\mathrm{fm}$ and ${r}_{\mathrm{eff}}^{(3/2)}=2.36(10{)}_{\mathrm{stat}}{({\text{ }}_{\ensuremath{-}48}^{+02})}_{\mathrm{syst}}\text{ }\text{ }\mathrm{fm}$, respectively. The magnitude of the scattering length is shown to have nontrivial dependence of ${m}_{\ensuremath{\pi}}$ and is sensitive to the existence of the long-range tail from TPE.

Twenty-six moment equations for the Enskog–Vlasov equation

The Enskog–Vlasov equation is a phenomenological kinetic equation that extends the Enskog equation for the dense (non-ideal) hard-sphere fluid by adding an attractive soft potential tail to the purely repulsive hard-sphere contribution. Simplifying assumptions about pair correlations lead to a Vlasov-like self-consistent force field that adds to the Enskog non-local hard-sphere collision integral. Within the limitations imposed by the underlying assumptions, the extension gives the Enskog–Vlasov equation the ability to give a unified description of ideal and non-ideal fluid flows as well as of those fluid states in which liquid and vapour regions coexist, being separated by a resolved interface. Furthermore, the Enskog–Vlasov fluid can be arbitrarily far from equilibrium. Thus the Enskog–Vlasov model equation provides an excellent, although approximate, tool for modelling processes with liquid–vapour interfaces and adjacent Knudsen layers, and allows us to look at slip, jump and evaporation coefficients from a different perspective. Here, a set of 26 moment equations is derived from the Enskog–Vlasov equation by means of the Grad moment method. The equations provide a meaningful approximation to the underlying kinetic equation, and include the description of Knudsen layers. This work focuses on the – rather involved – derivation of the moment equations, with only a few applications shown.

How attractive and repulsive interactions affect structure ordering and dynamics of glass-forming liquids.

The theory developed in our previous papers [Phys. Rev. E 99, 030101(R) (2019)10.1103/PhysRevE.99.030101; Phys. Rev. E 103, 032611 (2021)10.1103/PhysRevE.103.032611] is applied in this paper to investigate the dependence of slowing down of dynamics of glass-forming liquids on the attractive and repulsive parts of intermolecular interactions. Through an extensive comparison of the behavior of a Lennard-Jones glass-forming liquid and that of its WCA reduction to a model with truncated pair potential without attractive tail, we demonstrate why the two systems exhibit very different dynamics despite having nearly identical pair correlation functions. In particular, we show that local structures characterized by the number of mobile and immobile particles around a central particle markedly differ in the two systems at densities and temperatures where their dynamics show large difference and nearly identical where dynamics nearly overlap. We also show how the parameter ψ(T) that measures the role of fluctuations embedded in the system on size of the cooperatively reorganizing cluster (CRC) and the crossover temperature T_{a} depend on the intermolecular interactions. These parameters stemming from the intermolecular interactions characterize the temperature and density dependence of structural relaxation time τ_{α}. The quantitative and qualitative agreements found with simulation results for the two systems suggest that our theory brings out the underlying features that determine the dynamics of glass-forming liquids.

Equilibrium properties of penetrable soft spheres

Using the Weeks-Chandler-Andersen separation scheme, we explored equilibrium properties of fully penetrable soft spheres with an attractive tail. When the radial distribution function of the reference system is computed by means of the integral equation theory using the hyper-netted-chain closure, this separation scheme predicts pressure-density isotherms, vapour-liquid phase coexistence, and surface tension in good agreement with the results from Monte Carlo simulations even though the attractive portion of the interparticle potential has a significant effect on the radial distribution function. Despite its simplicity, the model potential we studied, with a certain parameter value, exhibits a non-monotonic temperature dependence of the liquid phase density over a wide range of pressure.

Role of Attractive Interactions in Structure Ordering and Dynamics of Glass-Forming Liquids

A key question in glass physics is what the origin of slow glassy dynamics is. The liquid structure is a natural candidate; however, an apparently severe counterexample has been known. Two model glass-forming liquids, with the standard Lennard-Jones interaction potential and its Weeks-Chandler-Andersen variation without the attractive tail, exhibit very similar structures at the two-body level but drastically different dynamical behaviors in the supercooled states. Here we look at the liquid structure through a (many-body) structural order parameter Θ characterizing the packing capability of local particle arrangements. We show that the structures of these two systems seen by Θ are actually very different at a many-body level, but, quite surprisingly, the macroscopic structure (Θ)-dynamics (τ_{α}) relationships commonly follow a Vogel-Fulcher-Tammann-like function. Furthermore, the mutual information analysis reveals strong local structure-dynamics correlations. Therefore, we conclude that attractive interactions affect the liquid structure in a nonperturbative manner, but a general structural origin of slow dynamics holds for these systems.

One-dimensional Janus fluids. Exact solution and mapping from the quenched to the annealed system

The equilibrium properties of a Janus fluid confined to a one-dimensional channel are exactly derived. The fluid is made of particles with two faces (active and passive), so that the pair interaction is that of hard spheres, except if the two active faces are in front of each other, in which case the interaction has a square-well attractive tail. Our exact solution refers to quenched systems (i.e., each particle has a fixed face orientation), but we argue by means of statistical–mechanical tools that the results also apply to annealed systems (i.e., each particle can flip its orientation) in the thermodynamic limit. Comparison between theoretical results and Monte Carlo simulations for quenched and annealed systems, respectively, shows an excellent agreement.

The Breakup of a Helium Cluster After Removing Attractive Interaction Among a Significant Number of Atoms in the Cluster

The breakup of a quantum liquid droplet is examined through a 4He cluster by removing the attractive tail in the interaction between some of the atoms in the system with the diffusion quantum Monte Carlo simulation. The ground-state energy, kinetic energy, cluster size, and density profile of the cluster are evaluated against the percentage of the atoms without the attractive tail. The condition for the cluster to lose its ability to form a quantum liquid droplet at zero temperature is found and analyzed. The cluster is no longer able to form a quantum liquid droplet when about two-thirds of pairs of attractive interaction are removed. The findings are helpful to the current studies on the formation of quantum liquid droplets from cold atoms.

Pairing and molecule formation along the BCS-BEC crossover for finite range potentials

We address the thermodynamics of the zero temperature BCS-BEC crossover of a balanced two component mixture of a finite range interacting fermions within a mean field approach. For the analysis we consider two wide types of finite range potentials describing the interaction between different Fermi species: purely attractive, as the square well, the exponential and the Yukawa potentials, and others having both a repulsive wall at the origin as well as a finite attractive tail, as Van der Waals and dipolar potentials. We study the energy gap, the chemical potential and the pressure as functions of the scattering length for all the interacting potentials considered. The system spatial structure is further analyzed via the the pair functions associated to each potential. We find that for those with pure attractive contributions the crossover can be recognized either, when the chemical potential changes its sign or when the scattering length diverges. In contrast, the pair functions linked to potentials with both repulsive and attractive terms, show wide crossover regions without sharp distinctions at the sign change of the chemical potential nor at unitarity.

Role of Attractive Forces in the Relaxation Dynamics of Supercooled Liquids.

The attractive tail of the intermolecular interaction affects very weakly the structural properties of liquids, while it affects dramatically their dynamical ones. Via the numerical simulations of model systems not prone to crystallization, both in three and in two spatial dimensions, here we demonstrate that the nonperturbative dynamical effects of the attractive forces are tantamount to a rescaling of the activation energy by the glass transition temperature T_{g}: systems only differing in their attractive interaction have the same structural and dynamical properties if compared at the same value of T/T_{g}.

Three-body repulsive forces among identical bosons in one dimension

I consider non-relativistic bosons interacting via pairwise potentials with infinite scattering length and supporting no two-body bound states. To lowest order in effective field theory, these conditions lead to non-interacting bosons, since the coupling constant of the Lieb-Liniger model vanishes identically in this limit. Since any realistic pairwise interaction is not a mere delta function, the non-interacting picture is an idealisation indicating that the effect of interactions is weaker than in the case of off-resonant potentials. I show that the leading order correction to the ground state energy for more than two bosons is accurately described by the lowest order three-body force in effective field theory that arises due to the off-shell structure of the two-body interaction. For natural two-body interactions with a short-distance repulsive core and an attractive tail, the emergent three-body interaction is repulsive and, therefore, three bosons do not form any bound states. This situation is analogous to the two-dimensional repulsive Bose gas, when treated using the lowest-order contact interaction, where the scattering amplitude exhibits an unphysical Landau pole. The avoidance of this state in the three-boson problem proceeds in a way that parallels the two-dimensional case. These results pave the way for the experimental realisation of one-dimensional Bose gases with pure three-body interactions using ultracold atomic gases.

Elevation affects extra-pair paternity but not a sexually selected plumage trait in dark-eyed juncos

Differences in environmental conditions are expected to generate distinct selective pressures favoring different phenotypes. For example, environmental conditions that affect the timing of breeding may influence opportunities for extra-pair copulations and thus the strength of sexual selection on males. To explore these relationships quantitatively, we compared breeding synchrony, rates of extra-pair paternity, and expression of a sexually selected plumage trait (the amount of white on the tail feathers) in populations of dark-eyed junco (Junco hyemalis) breeding at elevations from 1960 to 2660 m in California. Microsatellite parentage analysis revealed that extra-pair paternity rates varied by elevation, with intermediate elevations having the highest rate. Differences in breeding synchrony could not explain this variation. Extra-pair males had more tail white than the social males they cuckolded, consistent with tail white being a sexually selected trait. Although the observed differences in rates of extra-pair paternity suggested that sexually selected traits should also vary with elevation, there were no differences among elevations in the amount of white on male tails or in the correlation between tail white and proxies for male condition. Multiple factors may have contributed to this result, including persistent gene flow among elevations, which may counter the effects of local differences in selective pressures. These findings demonstrate the complexity of interactions among environmental conditions, selective pressures, and variation in phenotypic traits, and underscore the importance of assessing the impacts of sexual selection in the larger context of population genetic structure. SIGNIFICANCE STATEMENT: Environmental differences, such as those occurring along elevation gradients, can lead to differences in sexual selection. We found that juncos at mid elevations had higher rates of extra-pair paternity than juncos at high and low elevations. Our results also provide evidence that male tail plumage is sexually selected, as females preferred to copulate with males with more white on their tail plumage than the females’ social mates. This suggests that male tail white should differ among elevations, as the reproductive rewards of having an attractive tail would be greater at mid elevations. However, we found no differences in male tail white among elevations. This may be due to the birds breeding freely across elevations, as evidenced by a lack of genetic structure, i.e., gene flow swamping out any differences that might otherwise form.

α-relaxation, shear viscosity, and elastic moduli of hard-particle fluids from a mode-coupling theory with a retarded vertex.

The recently proposed modification of the mode-coupling theory (MCT) in which the static structure used in the vertex is computed at a lower density than the actual one is tested on several dynamics-related properties. The predictions from this modified version of MCT calibrated on the one-component hard-sphere fluid are found in very good agreement with simulation data for one-component and binary hard-sphere fluids. They are also relevant for the stress moduli for models with attractive tails beyond the hard core. The clear improvement observed on several properties should give a new impetus to the use of MCT as a quantitative tool.

Treatment of long-range interactions arising in the Enskog–Vlasov description of dense fluids

The kinetic theory of rarefied gases and numerical schemes based on the Boltzmann equation, have evolved to the cornerstone of non-equilibrium gas dynamics. However, their counterparts in the dense regime remain rather exotic for practical non-continuum scenarios. This problem is partly due to the fact that long-range interactions arising from the attractive tail of molecular potentials, lead to a computationally demanding Vlasov integral. This study focuses on numerical remedies for efficient stochastic particle simulations based on the Enskog–Vlasov kinetic equation. In particular, we devise a Poisson type elliptic equation which governs the underlying long-range interactions. The idea comes through fitting a Green function to the molecular potential, and hence deriving an elliptic equation for the associated fundamental solution. Through this transformation of the Vlasov integral, efficient Poisson type solvers can be readily employed in order to compute the mean field forces. Besides the technical aspects of different numerical schemes for treatment of the Vlasov integral, simulation results for evaporation of a liquid slab into the vacuum are presented. It is shown that the proposed formulation leads to accurate predictions with a reasonable computational cost.

On adiabatic pair potentials of highly charged colloid particles

Generalizing the Debye–Hückel formalism, we develop a new mean field theory for adiabatic pair potentials of highly charged particles in colloid dispersions. The unoccupied volume and the osmotic pressure are the key concepts to describe the chemical and thermodynamical equilibrium of the gas of small ions in the outside region of all of the colloid particles. To define the proper thermodynamic quantities, it is postulated to take an ensemble averaging with respect to the particle configurations in the integrals for their densities consisting of the electric potential satisfying a set of equations that are derived by linearizing the Poisson–Boltzmann equation. With the Fourier integral representation of the electric potential, we calculate first the internal electric energy of the system from which the Helmholtz free energy is obtained through the Legendre transformation. Then, the Gibbs free energy is calculated using both ways of the Legendre transformation with respect to the unoccupied volume and the summation of chemical potentials. The thermodynamic functions provide three types of pair potentials, all of which are inversely proportional to the fraction of the unoccupied volume. At the limit when the fraction factor reduces to unity, the Helmholtz pair potential turns exactly into the well known Derjaguin–Landau–Verwey–Overbeek repulsive potential. The Gibbs pair potential possessing a medium-range strong repulsive part and a long-range weak attractive tail can explain the Schulze–Hardy rule for coagulation in combination with the van der Waals–London potential and describes a rich variety of phenomena of phase transitions observed in the dilute dispersions of highly charged particles.

The Free-Energy Landscape of the di-Nucleosome: A Critical Role of the H4 Tails for the Nucleosome-Nucleosome Conformation

Studying nucleosome-nucleosome interaction is critical to understand chromatin dynamics. Here, we carried out molecular dynamics simulations of stacked di-nucleosome with different locations of H4 tails of the two nucleosomes. Using an adaptively biased potential method the nucleosome core particles (NCPs) were separated from each other. This simulation generated a variety of orientations of the separated NCPs depending on the location of the H4 tails. The free-energy landscapes were investigated for each of models which had different orientations of the NCP-NCP. The force of attraction between the NCPs mainly depended on the way how the H4 tails attached to the DNA of the other nucleosome and the orientation of the two nucleosomes. A simulation for the model (in which the direction of the separation was parallel) without the H4 tails showed that the interfacial interaction between the NCPs (without the H4 tails) was a several kcal/mol and the force became repulsive in the long range, which indicates that the presence of the H4 tails is crucial for the attractive force. Additional simulations for the models (with and without the H4 tails) at a high ion concentration showed that ions reduced the interfacial interaction by screening the salt-bridges formed at the interface between the NCPs, and contributed to the attractive force by a several kcal/mol. We concluded that the H4 tails are critical for forming the attractive tail bridge with the DNA of the other NCP and for diversifying the orientation of the NCP-NCP conformation, which would contribute to the polymorphism of the chromatin structure.

Use of Two-Body Correlated Basis Functions with van der Waals Interaction to Study the Shape-Independent Approximation for a Large Number of Trapped Interacting Bosons

We study the ground state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small ($\sim 3$) to very large ($\sim 10^7$) particle numbers. We use the correlated two-body basis functions and the shape-dependent van der Waals interaction in our many-body calculations. We present an exhaustive study of the effect of inter-atomic correlations and the accuracy of the mean-field equations considering a wide range of particle numbers. We calculate the ground state energy and the one-body density for different values of the van der Waals parameter $C_{6}$. We compare our results with those of the modified Gross-Pitaevskii results, the correlated Hartree hypernetted-chain equations (which also utilize the two-body correlated basis functions), as well as of the Diffusion Monte Carlo for hard sphere interactions. We observe the effect of the attractive tail of the van der Waals potential in the calculations of the one-body density over the truly repulsive zero-range potential as used in the Gross-Pitaevskii equation and discuss the finite-size effects. We also present the low-lying collective excitations which are well described by a hydrodynamic model in the large particle limit.

Solvent-mediated forces in critical fluids.

The effective interaction between two planar walls immersed in a fluid is investigated by use of density functional theory in the supercritical region of the phase diagram. A hard core Yukawa model of fluid is studied with special attention to the critical region. To achieve this goal a formulation of the weighted density approximation coupled with the hierarchical reference theory, able to deal with critical long wavelength fluctuations, is put forward and compared with other approaches. The effective interaction between the walls is seen to change character on lowering the temperature: The strong oscillations induced by layering of the molecules, typical of the depletion mechanism in hard core systems, are gradually smoothed and, close to the critical point, a long range attractive tail emerges leading to a scaling form which agrees with the expectations based on the critical Casimir effect. Strong corrections to scaling are seen to affect the results up to very small reduced temperatures. By use of the Derjaguin approximation, this investigation has natural implications for the aggregation of colloidal particles in critical solvents.