Reliable density-functional-theory calculations of adsorption in nanoscale pores

A popular approach for the modeling of adsorption phenomena is density‐functional theory (DFT). A new methodology described here is the first completely reliable technique for finding all solutions to the nonlinear equation systems arising in the lattice‐DFT modeling of adsorption in porous material...

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Bibliographic Details
Published in:AIChE journal Vol. 47; no. 8; pp. 1874 - 1884
Main Authors: Maier, Robert W., Stadtherr, Mark A.
Format: Journal Article
Language:English
Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.08.2001
Wiley Subscription Services
American Institute of Chemical Engineers
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
General, apparatus
Surface physical chemistry
Fluid solid interface
Adsorption
Adsorption isotherm
Theoretical study
Density functional method
Nanostructure
Porous material
Modeling
Interval arithmetic
ISSN:0001-1541, 1547-5905
Online Access:Get full text
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Summary:A popular approach for the modeling of adsorption phenomena is density‐functional theory (DFT). A new methodology described here is the first completely reliable technique for finding all solutions to the nonlinear equation systems arising in the lattice‐DFT modeling of adsorption in porous materials. The method is based on interval analysis, in particular on an interval Newton/generalized bisection algorithm, which provides a mathematical and computational guarantee that all solutions are enclosed. The method is demonstrated using a model, formulated using DFT for a confined lattice, of adsorption in slit‐like nanoscale pores. In addition to confirming solutions found previously, the method also found on several test problems a number of additional, previously unreported solutions.
Bibliography:istex:FFA657B9B600F26BFF58EA7EDD5D6BAA954D786C
ArticleID:AIC690470817
ark:/67375/WNG-K4072R8W-R
ObjectType-Article-1
SourceType-Scholarly Journals-1
content type line 14
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.690470817