화학공학소재연구정보센터
Journal of Colloid and Interface Science, Vol.264, No.2, 474-480, 2003
Molecular simulations of smectites intercalated with a zirconium complex ion
Molecular mechanics simulations using the Cerius(2) modeling environment have been applied to study the structures of dioctahedral smectites intercalated with the zirconium cation [Zr-4(OH)(12)(H2O)(12)](4+). The substitutions in the silicate layers influence the sublimation energy in these types of intercalated layer structures. Charge distribution in the smectite layer was analyzed in relation to the interlayer structure. Tetrahedral substitutions in the smectite layer create preferential interlayer positions of the [Zr-4(OH)(12)(H2O)(12)](4+) ion. A regular distribution of the tetrahedral substitutions in the smectite layer results in a better intercalant ordering in the interlayer space. Such a more homogeneous intercalant distribution results in a better interlayer pore size control. (C) 2003 Elsevier Inc. All rights reserved.