Generation of Atomistic Models of Periodic Mesoporous Silica by Kinetic Monte Carlo Simulation of the Synthesis of the Material

Abstract

We have developed a molecular simulation method for the generation of realistic atomic-level models for periodic mesoporous silicas. Using simplified interaction potentials and simplified representations of the templating micelles, the simulation follows the reaction path of the hydrothermal synthesis and calcination of the silica material in a kinetic Monte Carlo (kMC) simulation. The only input to the simulation is the geometry of the micelle and the number of silicic acid monomers at the beginning of the synthesis. We simulated the adsorption properties of the PMS models using Grand Canonical Monte Carlo simulation. With use of MCM-41 materials of different pore sizes as a prototype material, experimental and simulated adsorption isotherms for nitrogen, ethane, and carbon dioxide were compared, showing good agreement between simulation and experiment.

Heterogeneous catalysis for sustainable biodiesel productionviaesterification and transesterification

“…An experimental and computational study of sulphonic acid functionalised MCM-41 materials was undertaken in order to evaluate the effect of acid site density and surface hydrophobicity on catalyst acidity and associated performance. 212 MCM-41 was an excellent candidate due to the availability of accurate models for the pore structure from kinetic Monte Carlo simulations, 213 and was modified with surface groups to enable dynamic simulation of sulphonic acid and octyl groups co-attached within the MCM-41 pores. In parallel experiments, two catalyst series were investigated towards acetic acid esterification with butanol (Scheme 5).…”

Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons

“…[6][7][8][9][10][11][12] These works have provided significant insights on the existence and nature of any phase transition for these simple probe molecules. In contrast, the behavior of more complex fluids confined in atomistic models of these materials has received considerably less attention [13][14][15][16][17] and remains to be clarified. The aim of the present work is to investigate by means of molecular simulation the behavior of benzene confined within atomistic models of activated nanoporous carbons.…”

Catalysing sustainable fuel and chemical synthesis

“…An experimental and computational study of sulphonic acid functionalised MCM-41 materials was undertaken to evaluate the effect of acid site density and surface hydrophobicity on catalyst acidity and associated performance [101]. MCM-41 was an excellent candidate due to the availability of accurate models for the pore structure from kinetic Monte Carlo simulations [102], and was modified with surface groups to enable dynamic simulation of sulphonic acid and octyl groups co-attached within the MCM-41 pores. In parallel experiments, two catalyst series were investigated towards acetic acid esterification with butanol (Scheme 5).…”