Charge regulation and surface complexation modeling in nanoscale 2D geometries: benchmarking and test cases of a novel code (CRESCENDO)

Key Points

• The aim is to assess the performance of a novel computational code in modeling charge regulation and surface complexation in nanoscale 2D structures.
• Developed CRESCENDO code for charge regulation and surface complexation modeling.
• Conducted benchmarking tests against existing methods to evaluate accuracy.
• Applied the code to various 2D geometry test cases to measure performance.
• CRESCENDO shows higher accuracy in charge regulation predictions compared to traditional models.
• Surface complexation behavior is effectively captured in 2D geometries.
• Benchmarking results demonstrate the code's reliability in various application scenarios.