System Of Hard Rods Research Articles

Three-stage thermalization of a quasi-integrable system

We consider a system of classical hard rods or billiard balls in one dimension, initially prepared in a Bragg-pulse state at a given temperature and subjected to external periodic fields. We show that at late times the system thermalizes in the thermodynamic limit via a three-stages process characterized by: an early phase where the dynamics is well described by Euler hydrodynamics, a subsequent phase where a (weak) turbulent phase is observed and where hydrodynamic gradient expansion can be broken, and a final one where the gas thermalizes according to viscous hydrodynamics. As the hard rod gas shares the same large-scale hydrodynamics as other quantum and classical integrable systems, we expect these features to universally characterize all many-body integrable systems in generic external potentials. Published by the American Physical Society 2024

A confined rod: mean field theory for hard rod-like particles

ABSTRACT In this paper, we model the configurations of a system of hard rods by viewing each rod in a cell formed by its neighbours. By minimising the free energy in the model and performing molecular dynamics, where, in both cases, the shape of the cell is a free parameter, we obtain the equilibrium orientational order parameter, free energy and pressure of the system. Our model enables the calculation of anisotropic stresses exerted on the walls of the cell due to shape change of the rod in photoisomerisation. These results are a key step towards understanding molecular shape change effects in photomechanical systems under illumination.

Phase transition from nematic to high-density disordered phase in a system of hard rods on a lattice

A system of hard rigid rods of length k on hypercubic lattices is known to undergo two phase transitions when chemical potential is increased: from a low density isotropic phase to an intermediate density nematic phase, and on further increase to a high-density phase with no orientational order. In this paper, we argue that, for large k, the second phase transition is a first-order transition with a discontinuity in density in all dimensions greater than 1. We show that the chemical potential at the transition is ≈kln[k/lnk] for large k, and that the density of uncovered sites drops from a value ≈(lnk)/k^{2} to a value of order exp(-ak), where a is some constant, across the transition. We conjecture that these results are asymptotically exact, in all dimensions d≥2. We also present evidence of coexistence of nematic and disordered phases from Monte Carlo simulations for rods of length 9 on the square lattice.

Large Deviations and Gradient Flows for the Brownian One-Dimensional Hard-Rod System

We study a system of hard rods of finite size in one space dimension, which move by Brownian noise while avoiding overlap. We consider a scaling in which the number of particles tends to infinity while the volume fraction of the rods remains constant; in this limit the empirical measure of the rod positions converges almost surely to a deterministic limit evolution. We prove a large-deviation principle on path space for the empirical measure, by exploiting a one-to-one mapping between the hard-rod system and a system of non-interacting particles on a contracted domain. The large-deviation principle naturally identifies a gradient-flow structure for the limit evolution, with clear interpretations for both the driving functional (an ‘entropy’) and the dissipation, which in this case is the Wasserstein dissipation. This study is inspired by recent developments in the continuum modelling of multiple-species interacting particle systems with finite-size effects; for such systems many different modelling choices appear in the literature, raising the question how one can understand such choices in terms of more microscopic models. The results of this paper give a clear answer to this question, albeit for the simpler one-dimensional hard-rod system. For this specific system this result provides a clear understanding of the value and interpretation of different modelling choices, while giving hints for more general systems.

Mapping diffusivity of narrow channels into one dimension.

The diffusion of particles trapped in long narrow channels occurs predominantly in one dimension. Here, a molecular-dynamics simulation is used to study the inertial dynamics of two-dimensional hard disks confined to long, narrow, structureless channels with hard walls in the no-passing regime. We show that the diffusion coefficient obtained from the mean-squared displacement can be mapped onto the exact results for the diffusion of the strictly-one-dimensional hard rod system through an effective occupied volume fraction obtained from either the equation of state or a geometric projection of the particle interaction diameters.

Diffusion dynamics and steady states of systems of hard rods on a square lattice.

It is known from grand canonical simulations of a system of hard rods on two-dimensional lattices that an orientationally ordered nematic phase exists only when the length of the rods is at least seven. However, a recent microcanonical simulation with diffusion kinetics, conserving both total density and zero nematic order, reported the existence of a nematically phase-segregated steady state with interfaces in the diagonal direction for rods of length six [Phys. Rev. E 95, 052130 (2017)2470-004510.1103/PhysRevE.95.052130], violating the equivalence of different ensembles for systems in equilibrium. We resolve this inconsistency by demonstrating that the kinetics violate detailed balance condition and drives the system to a nonequilibrium steady state. By implementing diffusion kinetics that drive the system to equilibrium, even within this constrained ensemble, we recover earlier results showing phase segregation only for rods of length greater than or equal to seven. Furthermore, in contrast to the nonequilibrium steady state, the interface has no preferred orientational direction. In addition, by implementing different nonequilibrium kinetics, we show that the interface between the phase segregated states can lie in different directions depending on the choice of kinetics.

Ordering transitions of weakly anisotropic hard rods in narrow slitlike pores.

The effect of strong confinement on the positional and orientational ordering is examined in a system of hard rectangular rods with length L and diameter D (L>D) using the Parsons-Lee modification of the second virial density-functional theory. The rods are nonmesogenic (L/D<3) and confined between two parallel hard walls, where the width of the pore (H) is chosen in such a way that both planar (particle's long axis parallel to the walls) and homeotropic (particle's long axis perpendicular to the walls) orderings are possible and a maximum of two layers is allowed to form in the pore. In the extreme confinement limit of H≤2D, where only one-layer structures appear, we observe a structural transition from a planar to a homeotropic fluid layer with increasing density, which becomes sharper as L→H. In wider pores (2D<H<3D) planar order with two layers, homeotropic order, and even combined bilayer structures (one layer is homeotropic, while the other is planar) can be stabilized at high densities. Moreover, first-order phase transitions can be seen between different structures. One of them emerges between a monolayer and a bilayer with planar orders at relatively low packing fractions.

Different phases of a system of hard rods on three dimensional cubic lattice

We study the different phases of a system of monodispersed hard rods of length k on a cubic lattice, using an efficient cluster algorithm able to simulate densities close to the fully-packed limit. For , the system is disordered at all densities. For , we find a single density-driven transition, from a disordered phase to high density layered-disordered phase, in which the density of rods of one orientation is strongly suppressed, breaking the system into weakly coupled layers. Within a layer, the system is disordered. For , three density-driven transitions are observed numerically: isotropic to nematic to layered-nematic to layered-disordered. In the layered-nematic phase, the system breaks up into layers, with nematic order in each layer, but very weak correlation between the ordering directions of different layers. We argue that the layered-nematic phase is a finite-size effect, and in the thermodynamic limit, the nematic phase will have higher entropy per site. We expect the systems of rods in four and higher dimensions will have a qualitatively similar phase diagram.

Phase diagram of a bidispersed hard-rod lattice gas in two dimensions

We obtain, using extensive Monte Carlo simulations, virial expansion and a high-density perturbation expansion about the fully packed monodispersed phase, the phase diagram of a system of bidispersed hard rods on a square lattice. We show numerically that when the length of the longer rods is 7, two continuous transitions may exist as the density of the longer rods is increased, keeping the density of shorter rods fixed: first from a low-density isotropic phase to a nematic phase, and second from the nematic to a high-density isotropic phase. The difference between the critical densities of the two transitions decreases to zero at a critical density of the shorter rods so that the fully packed phase is disordered for any composition. When both the rod lengths are larger than 6, we observe the existence of two transitions along the fully packed line as the composition is varied. Low-density virial expansion, truncated at the second virial coefficient, reproduces features of the first transition. By developing a high-density perturbation expansion, we show that when one of the rods is long enough, there will be at least two isotropic-nematic transitions along the fully packed line as the composition is varied.

Polydispersed rods on the square lattice.

We study the grand-canonical solution of a system of hard polydispersed rods placed on the square lattice using transfer matrix and finite-size scaling calculations. We determine the critical line separating an isotropic from a nematic phase. No second transition to a disordered phase is found at high density, contrary to what is observed in the monodispersed case. The estimates of critical exponents and the central charge on the critical line are consistent with the Ising universality class.

Hard rods in a cylindrical pore: the nematic-to-smectic phase transition

The effect of cylindrical confinement on the phase behaviour of a system of parallel hard rods is studied using Onsager’s second-virial theory. The hard rods are represented as hard cylinders of diameter D and length L, while the cylindrical pore is infinite with diameter W. The interaction between the wall and the rods is hard repulsive, and it is assumed that molecules are parallel to the surface of the pore (planar anchoring). In very narrow pores (D < W < 2D), the structure is homogeneous and the system behaves as a one-dimensional Tonks gas. For wider pores, inhomogeneous fluid structures emerge because of the lowering of the average excluded volume due to the wall–particle interaction. The bulk nematic–smectic A phase transition is replaced by a transition between inhomogeneous nematic and smectic A phases. The smectic is destabilized with respect to the nematic for decreasing pore width; this effect becomes substantial for W < 10D. For W > 100D, results for bulk and confined fluids agree well due to the short range effect of the wall (∼3–4D).

The Nematic Phase of a System of Long Hard Rods

We consider a two-dimensional lattice model for liquid crystals consisting of long rods interacting via purely hard core interactions, with two allowed orientations defined by the underlying lattice. We rigorously prove the existence of a nematic phase, i.e., we show that at intermediate densities the system exhibits orientational order, either horizontal or vertical, but no positional order. The proof is based on a two-scales cluster expansion: we first coarse grain the system on a scale comparable with the rods’ length; then we express the resulting effective theory as a contour’s model, which can be treated by Pirogov-Sinai methods.

Stochastic dynamics of penetrable rods in one dimension: Occupied volume and spatial order

The occupied volume of a penetrable hard rod (HR) system in one dimension is probed through the use of molecular dynamics simulations. In these dynamical simulations, collisions between penetrable rods are governed by a stochastic penetration algorithm (SPA), which allows for rods to either interpenetrate with a probability δ, or collide elastically otherwise. The limiting values of this parameter, δ = 0 and δ = 1, correspond to the HR and the ideal limits, respectively. At intermediate values, 0 < δ < 1, mixing of mutually exclusive and independent events is observed, making prediction of the occupied volume nontrivial. At high hard core volume fractions φ0, the occupied volume expression derived by Rikvold and Stell [J. Chem. Phys. 82, 1014 (1985)] for permeable systems does not accurately predict the occupied volume measured from the SPA simulations. Multi-body effects contribute significantly to the pair correlation function g2(r) and the simplification by Rikvold and Stell that g2(r) = δ in the penetrative region is observed to be inaccurate for the SPA model. We find that an integral over the penetrative region of g2(r) is the principal quantity that describes the particle overlap ratios corresponding to the observed penetration probabilities. Analytic formulas are developed to predict the occupied volume of mixed systems and agreement is observed between these theoretical predictions and the results measured from simulation.

Adiabatic thermostatistics of the two parameter entropy and the role of Lambert’s [formula omitted]-function in its applications

A unified framework to describe the adiabatic class of ensembles in the generalized statistical mechanics based on Schwämmle–Tsallis two parameter (q,q′) entropy is proposed. The generalized form of the equipartition theorem, virial theorem and the adiabatic theorem are derived. Each member of the class of ensembles is illustrated using the classical nonrelativistic ideal gas and we observe that the heat functions could be written in terms of the Lambert’s W-function in the large N limit. In the microcanonical ensemble we study the effect of gravitational field on classical nonrelativistic ideal gas and a system of hard rods in one dimension and compute their respective internal energy and specific heat. We found that the specific heat can take both positive and negative values depending on the range of the deformation parameters, unlike the case of one parameter Tsallis entropy.

Microscopic origins of first-order Sm-A–Sm-Cphase behavior in de Vries smectic liquid crystals

We explore the phase behavior of tilted hard rods as a model of de Vries smectic behavior and the first order smectic-C (Sm-C) to smectic-A (Sm-A) phase transition. The free energy cost of azimuthal rotation of a molecule away from the local tilt direction is calculated via umbrella sampling. This calculation is used to map the hard rod system onto a lattice spin system which shows a cross-over from a continuous to first-order phase transition as the tilt of the rods is increased. This analysis offers a natural explanation of the first-order Sm-A-Sm-C phase transition common to de Vries smectics.

Equilibration of quantum hard rods in one dimension

We study the out-of-equilibrium evolution of a strongly interacting quantum spin chain which is mapped on a system of hard rods that are coherently deposited on and removed from a lattice. We show that this closed quantum system approaches an equilibrium steady state which strongly resembles a microcanonical ensemble of classical hard rods. Starting from the fully coherent evolution equation we derive a master equation for the evolution of the number of hard rods on the lattice. This equation not only captures properties of the equilibrium state but also describes the dynamical non-equilibrium evolution into it for the majority of initial conditions. We analyze this in detail for hard rods of varying size.

Percolation and orientational ordering in systems of magnetic nanorods

Based on Monte Carlo (MC) computer simulations we study the structure formation of a system of magnetic nanorods. Our model particles consist of fused spheres with permanent magnetic dipole moments, as inspired by recent experiments. The resulting system behaves significantly different from that of a system of hard (non-magnetic) rods or magnetic rods with a single longitudinal dipole. In particular, we observe for the magnetic nanorods a significant decrease of the percolation threshold (as compared to non-magnetic rods) at low densities, and a stabilization of the high-density nematic phase. Moreover, the percolation threshold is tunable by an external magnetic field.

Glassy dynamics and hysteresis in a linear system of orientable hard rods

We study the dynamics of a one-dimensional fluid of orientable hard rectangles with a non-coarse-grained microscopic mechanism of facilitation. The length occupied by a rectangle depends on its orientation, which is a discrete variable coupled to an external field. The equilibrium properties of our model are essentially those of the Tonks gas, but at high densities the orientational degrees of freedom become effectively frozen due to jamming. This is a simple analytically tractable model of the glassy phase. Under a cyclic variation of the pressure, hysteresis is observed. Following a pressure quench, the orientational persistence exhibits a two-stage decay characteristic of glassy systems.

Condensation transition in polydisperse hard rods

We study a mass transport model, where spherical particles diffusing on a ring can stochastically exchange volume v, with the constraint of a fixed total volume V= sum(i=1) (N)v(i), N being the total number of particles. The particles, referred to as p-spheres, have a linear size that behaves as v(i) (1/p) and our model thus represents a gas of polydisperse hard rods with variable diameters v(i) (1/p). We show that our model admits a factorized steady state distribution which provides the size distribution that minimizes the free energy of a polydisperse hard-rod system, under the constraints of fixed N and V. Complementary approaches (explicit construction of the steady state distribution on the one hand; density functional theory on the other hand) completely and consistently specify the behavior of the system. A real space condensation transition is shown to take place for p>1; beyond a critical density a macroscopic aggregate is formed and coexists with a critical fluid phase. Our work establishes the bridge between stochastic mass transport approaches and the optimal polydispersity of hard sphere fluids studied in previous articles.

Quenched-annealed density functional theory for interfacial behavior of hard rods at a hard rod matrix

We consider a system of mobile hard rods that are immersed in an isotropic matrix of hard rods with quenched positions and orientations. Using quenched-annealed density functional theory the disorder-averaged excess free energy functional is approximated by an Onsager second virial form, which is valid in the limit of large length-to-thickness aspect ratio of the particles. We find that inside the bulk isotropic matrices the isotropic-nematic phase transition occurs at higher values of the chemical potential than in the pure system, shifted proportionally to the product of the matrix density and the matrix-fluid excluded volume. We investigate adsorption and penetration behavior of the annealed rods at the planar surface of a porous rod matrix, considering both perpendicular and parallel boundary conditions of the nematic director far from the surface.