A finite-volume method for fluctuating dynamical density functional theory
File(s)JCOMP-D-19-01803_revised.pdf (3.33 MB)
Accepted version
Author(s)
Type
Journal Article
Abstract
We introduce a finite-volume numerical scheme for solving stochastic gradient flow equations. Such equations are of crucial importance within the framework of fluctuating hydrodynamics and dynamic density functional theory. Our proposed scheme deals with general free-energy functionals, including, for instance, external fields or interaction potentials. This allows us to simulate a range of physical phenomena where thermal fluctuations play a crucial role, such as nucleation and other energy-barrier crossing transitions. A positivity-preserving algorithm for the density is derived based on a hybrid space discretization of the deterministic and the stochastic terms and different implicit and explicit time integrators. We show through numerous applications that not only our scheme is able to accurately reproduce the statistical properties (structure factor and correlations) of physical systems, but also allows us to simulate energy barrier crossing dynamics, which cannot be captured by mean-field approaches.
Date Issued
2021-03-01
Date Acceptance
2020-08-18
Citation
Journal of Computational Physics, 2021, 428
ISSN
0021-9991
Publisher
Elsevier
Journal / Book Title
Journal of Computational Physics
Volume
428
Copyright Statement
© 2020 Elsevier Inc. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Licence http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor
Commission of the European Communities
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://www.journals.elsevier.com/journal-of-computational-physics
Grant Number
247031
EP/L020564/1
EP/L027186/1
Subjects
stochastic partial differential equation
Finite-volume
Fluctuating dynamical density functional theory
Publication Status
Published
Article Number
ARTN 109796
Date Publish Online
2020-08-21