Modeling of Organically Functionalized Mesoporous Silicas for the Design of Adsorbents

Abstract

In order to obtain atomic-level models for hybrid inorganic-organic adsorbents that are based on ordered mesoporous silicas, molecular simulation methods have been developed which follow the reaction path of the synthesis of the silica material in a kinetic Monte Carlo Simulation. Organic surface groups such as phenyl or aminopropyl are introduced by replacing surface hydroxyl groups. The adsorption in these models is simulated by Grand Canonical Monte Carlo simulation. The experimental and simulated adsorption isotherms of ethane and carbon dioxide on MCM-41-based hybrid adsorbents agree well. In combination, these methods enable the computer-aided design of hybrid inorganic-organic adsorbents.

Interdependent lateral interactions, hydrophobicity and acid strength and their influence on the catalytic activity of nanoporous sulfonic acid silicas

“…24 The resulting unit cell was a 3D periodic parallelepiped box with dimensions a = 46.4207 A ˚, b = 43.6299 A ˚, c = 18.9596 A ˚, a = b = 90 • and g = 120 • . A Monte Carlo (MC) optimisation scheme 27, 28 was used to functionalize the pore walls with surface group concentrations corresponding to those in the real material. The surface group functionalization is carried out by replacing the required number of silanol (OH) groups with propylsulfonic acid/octyl functional groups.…”

One-pot synthesis of amino functionalized mesoporous silica materials: using simulations to understand transitions between different structures

“…Currently, fully atomistic dynamic simulations to model the formation of mesoporous materials is restricted to the very early stages of the synthesis and to a relatively small number of surfactant chains 65 or is focused exclusively on the silica condensation. [66][67][68][69][70] In the remainder of this paper we describe the model and simulation methods used, followed by an analysis of the results that lead us to the conclusion that the changes in the original liquid crystal are due to the changes in solvent quality or cosurfactant behavior of the hybrid precursor.…”

The Application of Functionalized Pillared Porous Phosphate Heterostructures for the Removal of Textile Dyes from Wastewater

“…The various applications of phenyl functionalized adsorbent have been reported in recent literature [ 46 , 47 , 48 , 49 ]. However, the current work is unique in terms of the use of phenyl-PPH for dye adsorption, which is reported here for the first time.…”