General framework for fluctuating dynamic density functional theory
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Published version
Author(s)
Duran Olivencia, MA
Yatsyshin, P
Goddard, B
Kalliadasis, S
Type
Journal Article
Abstract
We introduce a versatile bottom-up derivation of a formal theoretical framework to describe (passive) soft-matter systems out of equilibrium subject to fluctuations. We provide a unique connection between the constituent-particle dynamics of real systems and the time evolution equation of their measurable (coarse-grained) quantities, such as local density and velocity. The starting point is the full Hamiltonian description of a system of colloidal particles immersed in a fluid of identical bath particles. Then, we average out the bath via Zwanzig's projection-operator techniques and obtain the stochastic Langevin equations governing the colloidal-particle dynamics. Introducing the appropriate definition of the local number and momentum density fields yields a generalisation of the Dean-Kawasaki (DK) model, which resembles the stochastic Navier-Stokes (NS) description of a fluid. Nevertheless, the DK equation still contains all the microscopic information and, for that reason, does not represent the dynamical law of observable quantities. We address this controversial feature of the DK description by carrying out a nonequilibrium ensemble average. Adopting a natural decomposition into local-equilibrium and nonequilibrium contribution, where the former is related to a generalised version of the canonical distribution, we finally obtain the fluctuating-hydrodynamic equation governing the time-evolution of the mesoscopic density and momentum fields. Along the way, we outline the connection between the ad-hoc energy functional introduced in previous DK derivations and the free-energy functional from classical density-functional theory (DFT). The resultant equation has the structure of a dynamical DFT (DDFT) with an additional fluctuating force coming from the random interactions with the bath. We show that our fluctuating DDFT formalism corresponds to a particular version of the fluctuating NS equations, originally derived by Landau and Lifshitz. Our framework thus provides the formal apparatus for ab-initio derivations of fluctuating DDFT equations capable of describing the dynamics of soft-matter systems in and out of equilibrium. We believe that the derivation offered here represents the current state of the art in the field.
Date Issued
2017-12-07
Date Acceptance
2017-10-02
Citation
New Journal of Physics, 2017, 19 (12)
ISSN
1367-2630
Publisher
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft
Journal / Book Title
New Journal of Physics
Volume
19
Issue
12
Copyright Statement
Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
License URL
Sponsor
Commission of the European Communities
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
http://iopscience.iop.org/article/10.1088/1367-2630/aa9041
Grant Number
247031
EP/L025159/1
EP/L020564/1
Subjects
fluctuating hydrodynamics
dynamic density-functional theory
colloidal fluids
Publication Status
Published
Article Number
ARTN 123022