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Ab initio 2-D periodic Hartree–Fock study of Fe-substituted lizardite 1T– a simplified cronstedtite model (2000)

Scholtzová, E. ; Smrčok, L'. ; Tunega, D. ; [et al.]

Springer

Physics and chemistry of minerals 27 (2000), S. 741-746

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ISSN: 1432-2021

Keywords: Key words Ab initio ; Periodic HF ; Layer silicates ; Lizardite ; Cronstedtite

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: Abstract A 2-D periodic ab initio Hartree–Fock LCAO study was performed on Fe-substituted 1:1 sheet silicate, lizardite. The atomic orbitals were described by large-core pseudopotentials (Fe atoms) and a sp basis set (the other atoms). Calculated atomic charges and the results of bond population analysis indicate that the Fe-O bond was as ionic as the Mg-O. This hypothesis was supported by calculated density of states and electron density maps. Increasing Fe for Mg substitution changed the shape of projected density of states (PDOS) of O(p) orbitals.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s002690000107

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Application of a time-concentration model of adsorption for determination of the nature of adsorbent-adsorbate interaction (1987)

Breier, A. ; Gemeiner, P. ; Ziegelhöffer, A. ; [et al.]

Springer

Colloid & polymer science 265 (1987), S. 933-937

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ISSN: 1435-1536

Keywords: Chemisorption ; partition inhydrophobic adsorption ; biospecificadsorption ; dual-characteradsorption ; beadcellulose derivatives

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics

Notes: Abstract A time-concentration model of chemisorption and hydrophobic adsorption by derivatized cellulose beads allowed discrimination between adsorption processes dominated by stoichiometry and those characterized by nonstoichiometric interactions. This discrimination procedure was applied in estimating the type of interaction in the adsorption process of lactate dehydrogenase by cellulose beads, derivatized with C. I. Reactive Blue 2 or C.I. Reactive Blue 19.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01421825

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