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Modeling of adsorption in pores with strongly heterogeneous walls. Computer simulations approach

100%
Kuchta B., Firlej L.
Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia
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2008
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vol. 63
244-256
EN
We discuss the state of art in computer simulation of adsorption in nanopores with strongly heterogeneous rough wall structures. As an example, we review the recent models used in simulations of MCM-41 adsorbent and discuss their capacity to reproduce experimental adsorption isotherms, in the whole range of relative pressures. The conclusions of previous studies are compared with our recent model of heterogeneous pores characterized by separately energetic or structural heterogeneity, or both of them. On this basis we identify the main factors responsible for the mechanism of adsorption and discuss their influence on the results of simulations of adsorption. Some possibilities of further improvements of the model are also suggested.
2
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^{13}C High Resolution NMR Study of Methyl-Diethyl Sulfonium TCNQ 1:2 Complex

81%
Firlej L., Pęcherz J., Bernier P.
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1995
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vol. 87
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issue 4-5
829-834
EN
Solid state high resolution ^{13}C NMR studies of a 1 : 2 charge transfer complex of TCNQ with diethyl-methyl sulfonium S + Et_{2}Me(TCNQ)_{2} are presented. The metallic shifts of TCNQ resonances are interpreted as due to the Pauli paramagnetism of conducting electrons and quantitatively con­nected with inhomogeneous spin density distribution over (TCNQ2)¯ dimer. A singularity of NMR parameters at T = 330 K is observed and described as a structural phase transition occurring in the S + Et_{2}Me cation sublattice.
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