Pseudospectral methods for density functional theory in bounded and unbounded domains
File(s)JCOMP-D-16-00624_Revised_Manuscript.pdf (5.72 MB)
Accepted version
Author(s)
Nold, A
Goddard, BD
Yatsyshin, P
Savva, N
Kalliadasis, S
Type
Journal Article
Abstract
Classical Density Functional Theory (DFT) is a statistical–mechanical framework to analyse fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of interfacial phenomena, as well as problems in adsorption, colloidal science and phase transitions in fluids. Typical DFT equations are highly non-linear, stiff and contain several convolution terms. We propose a novel, efficient pseudo-spectral collocation scheme for computing the non-local terms in real space with the help of a specialised Gauss quadrature. Due to the exponential accuracy of the quadrature and a convenient choice of collocation points near interfaces, we can use grids with a significantly lower number of nodes than most other reported methods. We demonstrate the capabilities of our numerical methodology by studying equilibrium and dynamic two-dimensional test cases with single- and multispecies hard-sphere and hard-disc particles modelled with fundamental measure theory, with and without van der Waals attractive forces, in bounded and unbounded physical domains. We show that our results satisfy statistical mechanical sum rules.
Date Issued
2016-12-23
Date Acceptance
2016-12-13
Citation
Journal of Computational Physics, 2016, 334, pp.639-664
ISSN
1090-2716
Publisher
Elsevier
Start Page
639
End Page
664
Journal / Book Title
Journal of Computational Physics
Volume
334
Copyright Statement
© 2016, Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/
Sponsor
Engineering & Physical Science Research Council (E
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000395210500033&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/K503733/1
EP/L025159/1
EP/L020564/1
EP/L027186/1
Subjects
Science & Technology
Technology
Physical Sciences
Computer Science, Interdisciplinary Applications
Physics, Mathematical
Computer Science
Physics
Density functional theory
Pseudospectral methods
FUNDAMENTAL-MEASURE-THEORY
HARD-SPHERE FLUIDS
INHOMOGENEOUS FLUIDS
DIMENSIONAL CROSSOVER
INTERPOLATION
TRANSITION
NONUNIFORM
INTERFACE
MIXTURES
BIOLOGY
Applied Mathematics
01 Mathematical Sciences
02 Physical Sciences
09 Engineering
Publication Status
Published