Confined Ru-catalysts in a Two-phase Heptane/Ionic Liquid Solution: Modeling Aspects

A modeling approach for atomic-resolution studies of sup- ported ionic liquid phase (SILP) catalytic systems in silica mesoporous confinement with surface hydroxyl and functional groups is proposed. First, a force field for the Ru-based catalyst is developed. Second, its solvation behavior within a bulk two-phase system of heptane and an IL is studied. Third, static and dynamic properties of the confined system are investigated. Using classical molecular dynamics simulations, experimentally inaccessible properties can thus be studied that are important for an optimization of a SILP system for performing a ring-closing metathesis reaction.

Automated summary

This study proposes a modeling approach for atomic-resolution studies of supported ionic liquid phase (SILP) catalytic systems in silica mesoporous confinement. By developing a force field for the Ru-based catalyst, investigating its solvation behavior in different solvents, and studying the properties of the confined system, important insights are gained for optimizing SILP systems.