화학공학소재연구정보센터
Journal of Chemical Physics, Vol.112, No.6, 3006-3013, 2000
Theory and simulation of adsorption in a templated porous material: Hard sphere systems
An emerging strategy for controlling porosity in disordered materials is to employ a removable template during synthesis. We present here a theoretical description of adsorption in a templated porous material modeled as a collection of particles formed by an equilibrium quench of a binary mixture of matrix and template particles and subsequent removal of the template component. We show, using the replica method, that an adsorbed phase in the templated material is just the s = 0 limit of a special s + 2 component replica system. We present a set of Ornstein-Zernike equations relating the correlation functions of the matrix, template, and adsorbate components, solve these equations for the case of hard sphere interactions within the Percus-Yevick closure, and evaluate the system thermodynamics via the compressibility route. We also present a grand canonical Monte Carlo simulation of this model system and find good agreement between theory and simulation. We show that for systems of constant matrix+template volume fraction, templating always enhances adsorption and this enhancement is most pronounced when the template/matrix ratio is low and/or the template size is small.