Time evolution of correlation functions and thermalization

We investigate the time evolution of a classical ensemble of isolated periodic chains of O(N)-symmetric anharmonic oscillators. Our method is based on an exact evolution equation for the time dependence of correlation functions. We discuss its solutions in an approximation which retains all contributions in next-to-leading order in a 1/N expansion and preserves time reflection symmetry. We observe effective irreversibility and approximate thermalization. At large time the system approaches stationary solutions in the vicinity of, but not identical to, thermal equilibrium. The ensemble therefore retains some memory of the initial condition beyond the conserved total energy. Such a behavior with incomplete thermalization is referred to as "mesoscopic dynamics". It is expected for systems in a small volume. Surprisingly, we find that the nonthermal asymptotic stationary solutions do not change for large volume. This raises questions on Boltzmann's conjecture that macroscopic isolated systems thermalize.Comment: 40 pages, 9 figure

Analysis of path integrals at low temperature : Box formula, occupation time and ergodic approximation

We study the low temperature behaviour of path integrals for a simple one-dimensional model. Starting from the Feynman-Kac formula, we derive a new functional representation of the density matrix at finite temperature, in terms of the occupation times of Brownian motions constrained to stay within boxes with finite sizes. From that representation, we infer a kind of ergodic approximation, which only involves double ordinary integrals. As shown by its applications to different confining potentials, the ergodic approximation turns out to be quite efficient, especially in the low-temperature regime where other usual approximations fail

Targeted free energy perturbation

A generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.Comment: 8 pages + 1 color figur

Discrete breathers in polyethylene chain

The existence of discrete breathers (DBs), or intrinsic localized modes (localized periodic oscillations of transzigzag) is shown. In the localization region periodic contraction-extension of valence C-C bonds occurs which is accompanied by decrease-increase of valence angles. It is shown that the breathers present in thermalized chain and their contribution dependent on temperature has been revealed.Comment: 5 pages, 6 figure

Condensation of Hard Spheres Under Gravity: Exact Results in One Dimension

We present exact results for the density profile of the one dimensional array of N hard spheres of diameter D and mass m under gravity g. For a strictly one dimensional system, the liquid-solid transition occurs at zero temperature, because the close-pakced density, $\phi_c$, is one. However, if we relax this condition slightly such that $phi_c=1-\delta$, we find a series of critical temperatures T_c^i=mgD(N+1-i)/\mu_o with \mu_o=const, at which the i-th particle undergoes the liquid-solid transition. The functional form of the onset temperature, T_c^1=mgDN/\mu_o, is consistent with the previous result [Physica A 271, 192 (1999)] obtained by the Enskog equation. We also show that the increase in the center of mass is linear in T before the transition, but it becomes quadratic in T after the transition because of the formation of solid near the bottom

Molecular scale contact line hydrodynamics of immiscible flows

From extensive molecular dynamics simulations on immiscible two-phase flows, we find the relative slipping between the fluids and the solid wall everywhere to follow the generalized Navier boundary condition, in which the amount of slipping is proportional to the sum of tangential viscous stress and the uncompensated Young stress. The latter arises from the deviation of the fluid-fluid interface from its static configuration. We give a continuum formulation of the immiscible flow hydrodynamics, comprising the generalized Navier boundary condition, the Navier-Stokes equation, and the Cahn-Hilliard interfacial free energy. Our hydrodynamic model yields interfacial and velocity profiles matching those from the molecular dynamics simulations at the molecular-scale vicinity of the contact line. In particular, the behavior at high capillary numbers, leading to the breakup of the fluid-fluid interface, is accurately predicted.Comment: 33 pages for text in preprint format, 10 pages for 10 figures with captions, content changed in this resubmissio

The McKean-Vlasov Equation in Finite Volume

We study the McKean--Vlasov equation on the finite tori of length scale $L$ in $d$--dimensions. We derive the necessary and sufficient conditions for the existence of a phase transition, which are based on the criteria first uncovered in \cite{GP} and \cite{KM}. Therein and in subsequent works, one finds indications pointing to critical transitions at a particular model dependent value, $\theta^{\sharp}$ of the interaction parameter. We show that the uniform density (which may be interpreted as the liquid phase) is dynamically stable for $\theta < \theta^{\sharp}$ and prove, abstractly, that a {\it critical} transition must occur at $\theta = \theta^{\sharp}$. However for this system we show that under generic conditions -- $L$ large, $d \geq 2$ and isotropic interactions -- the phase transition is in fact discontinuous and occurs at some \theta\t < \theta^{\sharp}. Finally, for H--stable, bounded interactions with discontinuous transitions we show that, with suitable scaling, the \theta\t(L) tend to a definitive non--trivial limit as $L\to\infty$

Onset of entanglement

We have developed a theory of polymer entanglement using an extended Cahn-Hilliard functional, with two extra terms. One is a nonlocal attractive term, operating over mesoscales, which is interpreted as giving rise to entanglement, and the other a local repulsive term indicative of excluded volume interactions. We show how such a functional can be derived using notions from gauge theory. We go beyond the Gaussian approximation, to the one-loop level, to show that the system exhibits a crossover to a state of entanglement as the average chain length between points of entanglement decreases. This crossover is marked by critical slowing down, as the effective diffusion constant goes to zero. We have also computed the tensile modulus of the system, and we find a corresponding crossover to a regime of high modulus.Comment: 18 pages, with 4 figure

Majority versus minority dynamics: Phase transition in an interacting two-state spin system

We introduce a simple model of opinion dynamics in which binary-state agents evolve due to the influence of agents in a local neighborhood. In a single update step, a fixed-size group is defined and all agents in the group adopt the state of the local majority with probability p or that of the local minority with probability 1-p. For group size G=3, there is a phase transition at p_c=2/3 in all spatial dimensions. For p>p_c, the global majority quickly predominates, while for p<p_c, the system is driven to a mixed state in which the densities of agents in each state are equal. For p=p_c, the average magnetization (the difference in the density of agents in the two states) is conserved and the system obeys classical voter model dynamics. In one dimension and within a Kirkwood decoupling scheme, the final magnetization in a finite-length system has a non-trivial dependence on the initial magnetization for all p.ne.p_c, in agreement with numerical results. At p_c, the exact 2-spin correlation functions decay algebraically toward the value 1 and the system coarsens as in the classical voter model.Comment: 11 pages, 3 figures, revtex4 2-column format; minor revisions for publication in PR

Superfluidity of a perfect quantum crystal

In recent years, experimental data were published which point to the possibility of the existence of superfluidity in solid helium. To investigate this phenomenon theoretically we employ a hierarchy of equations for reduced density matrices which describes a quantum system that is in thermodynamic equilibrium below the Bose-Einstein condensation point, the hierarchy being obtained earlier by the author. It is shown that the hierarchy admits solutions relevant to a perfect crystal (immobile) in which there is a frictionless flow of atoms, which testifies to the possibility of superfluidity in ideal solids. The solutions are studied with the help of the bifurcation method and some their peculiarities are found out. Various physical aspects of the problem, among them experimental ones, are discussed as well.Comment: 24 pages with 2 figures, version accepted for publication in Eur.Phys.J.