Porosity Development in Silica Particles during Polymerization: Effect of Solvent Reactivity and Precursor Concentration

Abstract

The porous morphology drives the application of nano- and mesoporous materials in a variety of areas. However, limited information is available on the porosity development during their synthesis at various times due to challenges in experimental and simulation techniques. In this work, we have probed the porosity development in silica particles using Monte Carlo simulation techniques. We have developed an algorithm to measure the porosity of small, irregular shaped, finite-size particles formed during the polymerization process. We observed that smaller and denser clusters are formed initially, which later aggregate to form porous clusters in the range of 500–1000 h for the system having a concentration of silica precursor = 104 mg/cm3 in a reactive solvent. In the case of nonreactive solvents, the porosity development is significantly different and occurs from initial stages of polymerization and lasts until the aggregation stage, in the range of 2–2000 h for similar concentrations. This significant chan...