Title: Classical simulations for water splitting: Development of models and force fields for the hematite-water interface

Speaker: Juan Jose Gutierrez Sevillano
Time: March 10, 2022, 10:00–11:00
Location: Hybrid: TU/e (Flux 0.300) and online (MS Teams)

Abstract: To study the water splitting by using classical force fields, we first need to accurately describe the interaction between water and the hematite surface. For this purpose, we develop several models and force fields for this system. The development is based on geometrical aspects that have an influence on the water-hematite interaction, such as the proximity to different parts of the surface (figure 1), the molecule-surface distance, and the orientation of the molecule. A critical analysis of the functional forms of the force fields, the modelling of the interaction sites, the partial charges as well as a full parametrization is performed. This analysis allows us to obtain an accurate description of the interactions of the water molecule with pure and doped hematite.


Figure 1: On the left, interaction energy profile of one water molecule and the pure hematite surface. On the right, a snapshot of the system.

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