Abstract
A detailed theoretical understanding of the synthesis mechanism of periodic mesoporous silica has not yet been achieved. We present results of a multiscale simulation strategy that, for the first time, describes the molecular-level processes behind the formation of silica/surfactant mesophases in the synthesis of templated MCM-41 materials. The parameters of a new coarse-grained explicit-solvent model for the synthesis solution are calibrated with reference to a detailed atomistic model, which itself is based on quantum mechanical calculations. This approach allows us to reach the necessary time and length scales to explicitly simulate the spontaneous formation of mesophase structures while maintaining a level of realism that allows for direct comparison with experimental systems. Our model shows that silica oligomers are a necessary component in the formation of hexagonal liquid crystals from low-concentration surfactant solutions. Because they are multiply charged, silica oligomers are able to bridge ad...
Highlights
Templated synthesis is a key concept in current efforts to design nanoporous solids with tailored properties to suit particular applications and is relevant to a wide range of materials, including zeolites, periodic mesoporous silicas (PMS), porous carbons, and metal−organic frameworks.[1]
The model was able to show in detail how the presence of silica monomers promotes sphereto-rod transitions in CTAB solutions, which take place through successive micelle fusion events.[34]. We extend this model to describe the behavior of silica oligomers in surfactant solutions and apply it to elucidate the formation of the hexagonal liquid crystals (HLC) mesostructure during the early stages of MCM-41 synthesis
We presented a new mesoscale model for precursor solutions used in the synthesis of MCM-41 mesoporous silica materials
Summary
Templated synthesis is a key concept in current efforts to design nanoporous solids with tailored properties to suit particular applications and is relevant to a wide range of materials, including zeolites, periodic mesoporous silicas (PMS), porous carbons, and metal−organic frameworks.[1] Templated materials come in a rich variety of structures and offer great control over the porous network properties, opening up the possibility for true computer-based design, whereby a particular set of synthesis conditions is selected through virtual screening to yield a material with ideal properties for the target application. We take an important step in this direction by presenting a computational model based on a multiscale simulation strategy that is able to describe in detail the templating mechanism behind the synthesis of PMS materials
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