Particle-conserving dynamics on the single-particle level

Abstract

We generalize the particle-conserving dynamics method of de las Heras et al. [J. Phys. Condens. Matter: 28, 24404 (2016).] to binary mixtures and apply this to hard rods in one dimension. Considering the case of one species consisting of only one particle enables us to address the tagged-particle dynamics. The time-evolution of the species-labeled density profiles is compared to exact Brownian dynamics and (grand-canonical) dynamical density functional theory. The particle conserving dynamics yields improved results over the dynamical density functional theory and well reproduces the simulation data at short and intermediate times. However, the neglect of a strict particle order (due to the fundamental statistical assumption of ergodicity) leads to errors at long times for our one-dimensional setup. The isolated study of that error makes clear the fundamental limitations of (adiabatic) density-based theoretical approaches when applied to systems of any dimension for which particle caging is a dominant physical mechanism.

References in corpus (16)

• Dynamic Density Functional Theory of Fluids
• Dynamical density functional theory and its application to spinodal decomposition
• Density functional theory for hard-sphere mixtures: the White-Bear version Mark II
• Non-equilibrium sedimentation of colloids on the particle scale
• Single-File diffusion in a Box
• The van Hove distribution function for Brownian hard spheres: dynamical test particle theory and computer simulations for bulk dynamics
• Power functional theory for Brownian dynamics
• Diffusion of Finite-Sized Hard-Core Interacting Particles In a One-Dimensional Box - Tagged Particle Dynamics
• Soft-core particles freezing to form a quasicrystal and a crystal-liquid phase
• Density profiles of a colloidal liquid at a wall under shear flow
• Better than counting: Density profiles from force sampling
• Superadiabatic forces in Brownian many-body dynamics
• Velocity gradient power functional for Brownian dynamics
• Bulk dynamics of Brownian hard disks: Dynamical density functional theory versus experiments on two-dimensional colloidal hard spheres
• Particle Conservation in Dynamical Density Functional Theory
• Nonequilibrium phase transitions of sheared colloidal microphases: Results from dynamical density functional theory

Cited by in corpus (11)

• Classical dynamical density functional theory: from fundamentals to applications
• Effects of social distancing and isolation on epidemic spreading: a dynamical density functional theory model
• Power functional theory for many-body dynamics
• Why Noether's Theorem applies to Statistical Mechanics
• Mean-Field Theory of Inhomogeneous Fluids
• Perspective: How to overcome dynamical density functional theory
• Perspective: New directions in dynamical density functional theory
• Order-preserving dynamics in one dimension -- single-file diffusion and caging from the perspective of dynamical density functional theory
• Classical density functional theory for a two-dimensional isotropic ferrogel model with labeled particles
• Dynamic density functional theory for drying colloidal suspensions: Comparison of hard-sphere free-energy functionals
• How to distinguish between indistinguishable particles