Mesoporous silica nanoparticles (MSNs) have drawn attention in heterogenous catalyst due to high efficiency and possibility of improvement in selectivity as well as reusability. MSNs are honeycomb-shaped porous solid materials with large surface area and narrow pore size distributions. This physical moiety allows MSN to be easily functionalized with specific organic and inorganic groups to achieve catalytic reactions in process of interest. Recent studies have shown that MSNs have high potential on improving aldol condensation reaction. The aldol condensation is an important carbon-carbon bond formation reaction. Moreover, it is also a fundamental target in heterogeneous organocatalyst. In order to improve the selectivity and efficiency of the catalyst design, understanding the dynamics of the molecules in MSN pore is critical. Especially kinetic studies such as reaction rate and diffusion coefficient are expected to deliver the key factor of the catalytic reaction of MSN in the chemical reaction. The goal of this study is to understand the dynamics of MSN as a heterogeneous organocatalyst in aldol reaction with theoretical background; experimental result has shown that the aldol reaction rate of p-nitrobenzaldehyde and acetone in n-hexane within MSN is related to the pore size of MSN.<br/>In this study, molecular dynamic simulations were carried out to study diffusion process between the solvents and reactants of the aldol reaction. Molecular dynamics using the effective fragment potential (EFP-MD) show long and short range of interactions explain the dynamics between molecules and the pore size. The EFP-MD is important to understand the diffusion coefficient of aldol reaction and expected to deliver a comprehensive understanding of how diffusion occurs inside of the pore of MSN.

Diffusion analysis on aldol reaction related molecules by molecular dynamic simulation

ACS Fall 2020 Virtual Meeting

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