About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Development of a Parameter-Free Nonlocal Implicit Solvation Model in VASPsol++ |
| Author(s) |
Soham Ketan Savakar, Eric C. Fonseca, Craig P Plaisance, Clotilde S Cucinotta, Richard G Hennig |
| On-Site Speaker (Planned) |
Eric C. Fonseca |
| Abstract Scope |
Accurate treatment of solvation is essential for predicting thermodynamic stability, reaction energetics, and interfacial behavior in materials systems. Explicitly modeling solvent molecules captures solvation structures, but their computational cost and need for thermodynamic sampling limit their use in large-scale density functional theory workflows. In this work, we present a parameter-free, nonlocal implicit solvation framework based on SALSA implemented in VASPsol++. The model replaces the empirical local cavity with one constructed by convolving the solute electron density with the solvent's spherically averaged electron density. We validate the nonlocal cavity construction using the Minnesota Solvation and the Solv@TUM datasets, receiving mean absolute errors below 1.5kcal/mol. We further validate against solid/electrolyte systems, modeling the differential capacitance and potential of zero charge for Au(111) interfaces across a range of solvents relevant to electrochemistry. By eliminating the need for parameterization, we extend VASPsol's applicability to hundreds of new systems important to catalysis and electrochemistry. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Energy Conversion and Storage |