Imperial College London
Alternate

ProfessorSerafimKalliadasis

Faculty of Engineering, Department of Chemical Engineering

Prof in Engineering Science & Applied Mathematics
 
 
 
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Contact

 

+44 (0)20 7594 1373s.kalliadasis Website

 
 
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Assistant

 

Miss Jessica Baldock +44 (0)20 7594 5699

 
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Location

 

516ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Nold:2016:10.1016/j.jcp.2016.12.023,
author = {Nold, A and Goddard, BD and Yatsyshin, P and Savva, N and Kalliadasis, S},
doi = {10.1016/j.jcp.2016.12.023},
journal = {Journal of Computational Physics},
pages = {639--664},
title = {Pseudospectral methods for density functional theory in bounded and unbounded domains},
url = {http://dx.doi.org/10.1016/j.jcp.2016.12.023},
volume = {334},
year = {2016}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Nold,A
AU  - Goddard,BD
AU  - Yatsyshin,P
AU  - Savva,N
AU  - Kalliadasis,S
DO  - 10.1016/j.jcp.2016.12.023
EP  - 664
PY  - 2016///
SN  - 1090-2716
SP  - 639
TI  - Pseudospectral methods for density functional theory in bounded and unbounded domains
T2  - Journal of Computational Physics
UR  - http://dx.doi.org/10.1016/j.jcp.2016.12.023
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000395210500033&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - http://hdl.handle.net/10044/1/45843
VL  - 334
ER  -
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