We present a lattice-based numerical method to describe the non equilibrium behavior of a simple fluid under non-uniform spatial conditions. The evolution equation for the one-particle phase-space distribution function is derived starting from a microscopic description of the system. It involves a series of approximations which are similar to those employed in theories of inhomogeneous fluids, such as Density Functional theory. Among the merits of the present approach: the possibility to determine the equation of state of the model, the transport coefficients and to provide an efficient method of numerical solution under non-uniform conditions. The algorithm is tested in a particular non equilibrium situation, namely the steady flow of a hard-sphere fluid across a narrow slit. Pronounced non-hydrodynamic oscillations in the density and velocity profiles are found.
We propose a field-theoretical approach based on the thermodynamic perturbation theory and within it derive a grand thermodynamic potential of the inhomogeneous ionic fluid as a functional of electrostatic potential for an arbitrary reference fluid system. We obtain a modified Poisson-Boltzmann equation as the Euler-Lagrange equation for the obtained functional. Applying Noether's theorem to this functional, we derive a general mean-field expression for the stress tensor consistent with the respective modified Poisson-Boltzmann equation. We derive a general expression for the macroscopic force…
We introduce thermal fluctuations in the lattice Boltzmann method for non-ideal fluids. A fluctuation-dissipation theorem is derived within the Langevin framework and applied to a specific lattice Boltzmann model that approximates the linearized fluctuating Navier-Stokes equations for fluids based on square-gradient free energy functionals. The obtained thermal noise is shown to ensure equilibration of all degrees of freedom in a simulation to high accuracy. Furthermore, we demonstrate that satisfactory results for most practical applications of fluctuating hydrodynamics can already be achieve…
Definitions for a local pressure in an inhomogeneous fluid are considered for both equilibrium and local equilibrium states. Thermodynamic and mechanical (hydrodynamic) contexts are reconciled. Remaining problems and uncertainties are discussed.
A semiclassical Quantum Hydrodynamic model has been derived by taking the moments of the Wigner-Boltzmann equation. For the first time, the closure has been achieved by the use of the momentum shifted version of all order quantum corrected solution of the Wigner-Boltzmann equation and that has considerably extended the applicability of the model towards the low temperature and high density limit. In this context, the importance of the correlation and exchange effects have been retained through the Kohn-Sham equation in the construction of the Wigner-Boltzmann equation. The validity of the appr…
In order to provide a formally correct thermodynamical description of inhomogeneous fluids valid on all length scales down to the classical limit we postulate that all extensive quantities have locally extensive analogues. We derive local thermodynamic relations for the canonical and isothermal- isobaric ensembles without limitations with respect to the nature of intermolecular interactions. The inhomogeneity of the system is shown to result in two distinct entropic contributions. The intrinsic contribution is due the specific distribution of local environments experienced by a single molecule…
The focus of the present work is the application of the random phase approximation (RPA), derived for inhomogeneous fluids [Frydel and Ma, Phys. Rev. E 93, 062112 (2016)], to penetrable-spheres. As penetrable-spheres transform into hard-spheres with increasing interactions, they provide an interesting case for exploring the RPA, its shortcomings, and limitations, the weak- versus the strong-coupling limit. Two scenarios taken up by the present study are a one-component and a two-component fluid with symmetric interactions. In the latter case, the mean-field contributions cancel out and any con…
Current implementations of fluctuating lattice Boltzmann equations (FLBE) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to incorporate the effects of thermal fluctuations. The thus obtained fluctuating Boltzmann equation is first linearized to apply the theory of linear fluctuations, and expressions for the noise covariances are determined by invoking the fluctuation-dissipation theorem (FDT) directly at the kinetic level. Crucial for our analysis is the projection of the Boltzmann equ…
The Boltzmann factor comes from the linear change in entropy of an infinite heat bath during a local fluctuation; small systems have significant nonlinear terms. We present theoretical arguments, experimental data, and Monte-Carlo simulations indicating that nonlinear terms may also occur when a particle interacts directly with a finite number of neighboring particles, forming a local region that fluctuates independent of the infinite bath. A possible mechanism comes from the net force necessary to change the state of a particle while conserving local momentum. These finite-sized local regions…
A numerically stable method to solve the discretized Boltzmann-Enskog equation describing the behavior of non ideal fluids under inhomogeneous conditions is presented. The algorithm employed uses a Lagrangian finite-difference scheme for the treatment of the convective term and a forcing term to account for the molecular repulsion together with a Bhatnagar-Gross-Krook relaxation term. In order to eliminate the spurious currents induced by the numerical discretization procedure, we use a trapezoidal rule for the time integration together with a version of the two-distribution method of He et al…
