Fabrication of mesoporous nanoparticle structures via co-solvent evaporation

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Transition metal mesoporous materials have promising applications in catalysis, sensing, and lithium-ion batteries. Typically these mesoporous structures are obtained by solvent evaporation induced self-assembly (EISA) of amphiphilic surfactants and transition metal nanoparticles (NP). Due to the high reactivity of NPs in solution, the interactions between NP-NP and NP-surfactants strongly depend on the solvent concentrations. Since these concentration-dependent interactions vary in the course of evaporation, the kinetics of structure formation becomes process-dependent.In this continuation of project, we will devise a new simulation scheme to capture these process-dependent features and study the formation kinetics of TM mesoporous thin films. The co-solvent evaporation is investigated by continuum models, where the two solvent concentrations are obtained by numerically solving diffusion equations with a moving boundary condition. Subsequently, these time-dependent solvent concentrations will be employed to characterize the NP-NP and NP-monomer interactions in particle simulations, which use a computationally efficient, soft, coarse-grained models. Strong interactions between NP-NP and NP-surfactants, which occur at small solvent concentrations, give rise to an irreversible aggregation, which is represented by crosslinks. This computationally efficient combination of continuum model and particle simulation will allow us to explore, understand, and optimize the process conditions for the fabrication of well-ordered TM mesostructures.