Thermodynamic Description of Interfaces Applying the 2PT Method on ReaxFF Molecular Dynamics Simulations

• Published in: Journal of physical chemistry. C Vol. 125; no. 44; pp. 24663 - 24670
• Main Authors: Jung, Christoph K., Braunwarth, Laura, Sinyavskiy, Andrey, Jacob, Timo
• Format: Journal Article
• Language: English
• Published: 11.11.2021
• Subjects: electric field; entropy; liquids; molecular dynamics

The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive MD simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate layer and subsequent wetting layers is tracked via the course of the water’s den...