Author

L. Selis

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Open access Sep 2026

Numerical Error Propagation in Contemporary Molecular Dynamics Simulations of Lithium Battery Components

Molecular dynamics (MD) simulations rely on accurate numerical integration of the equations of motion, where the choice of the timestep (Δt) critically affects stability and precision. Rather than aiming to recover an exact atomic trajectory, second-order integrators, such as those implemented in LAMMPS with the Nosé–H...

L. Selis, Mauricio P. Galvez-Legua, Jorge G. Butler-Blacker · Computation · 0 citations

Open access Aug 2026

First-principles study of electrolyte components stability and orientation on MoS2 surfaces: implications for SEI formation in sodium-ion batteries

The interfacial stability between electrolyte components and electrode materials plays a crucial role in the formation of the solid electrolyte interphase (SEI) in sodium-ion batteries. In this work, density functional theory (DFT) calculations are used to investigate the interface behavior and electronic interaction...

L. Selis, Utkarsh Vijay, Diego E. Galvez-Aranda · Frontiers in Batteries and E... · 0 citations