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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