Choosing the Right Ionic Conductivity Formalism for High-Throughput IL Electrolyte Screening

When you run molecular dynamics simulations of ionic liquid (IL) electrolytes, you eventually have to answer a deceptively simple question: how should I calculate ionic conductivity from my trajectories? Two well-established routes exist: the Nernst–Einstein (NE) formalism and the rigorous Onsager formalism. The choice between them directly affects accuracy and throughput, especially at the high…