جهت دسترسی به کاربرگه ی زیر، از این لینک استفاده کنید. http://dl.pgu.ac.ir/handle/Hannan/113846
Title: Pseudospectral methods for density functional theory in bounded and unbounded domains
Keywords: 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; Mathematical Sciences;Physical Sciences;Engineering
Issue Date: 23-Dec-2016
Publisher: Elsevier
place: Engineering & Physical Science Research Council (E;Engineering & Physical Science Research Council (EPSRC);Engineering & Physical Science Research Council (EPSRC);Engineering & Physical Science Research Council (EPSRC)
Description: 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.
URI: http://dl.pgu.ac.ir/handle/Hannan/113846
Other Identifiers: http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000395210500033&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
1090-2716
http://hdl.handle.net/10044/1/45843
http://dx.doi.org/10.1016/j.jcp.2016.12.023
EP/K503733/1
EP/L025159/1
EP/L020564/1
EP/L027186/1
Type Of Material: Other
Appears in Collections:Chemical Engineering

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