About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technology 2027: Advancement in Energy Materials - Theory, Simulation, Characterization and Application
|
| Presentation Title |
Mechanistic First-Principles Ensemble Analysis of Weakly Coordinating Anions at Mg(0001) |
| Author(s) |
Fernando Soto, Iffat Arisa |
| On-Site Speaker (Planned) |
Fernando Soto |
| Abstract Scope |
Rechargeable magnesium batteries are limited by the sluggish desolvation of the strongly solvated Mg²⁺ cation at the electrode–electrolyte interface. Weakly coordinating anions (WCAs) ease this penalty by weakening cation–anion association and leaving the first solvation shell solvent-dominated. We present a multiscale molecular dynamics study comparing a silicon-centered WCA, [MeSi(O₂C₂(CF₃)₄)₂]⁻, with the established boron-centered [B(hfip)₄]⁻ in dimethoxyethane. In the bulk electrolyte, machine-learned force fields (MLFFs) trained with the MACE architecture provide the statistical sampling needed to characterize each anion's first shell. At the Mg(0001) electrode, interfacial structure and stability are characterized by ab-initio molecular dynamics and extended with on-the-fly MLFFs in VASP, reaching timescales beyond direct AIMD. Both anions remain interfacially robust and occupy chemically distinct but internally stable coordination environments, establishing the silicon WCA as a viable analogue to the proven boron benchmark shaping Mg²⁺ interfacial kinetics. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Modeling and Simulation |