MISPR - Open-Source Framework for Electrolyte and Electrode-Electrolyte Interfaces

Watch this 45-minute conference talk where Nidhi Rajput from Stony Brook University presents MISPR, an open-source computational framework for studying electrolyte and electrode-electrolyte interfaces. Learn about this high-throughput, multiscale computational infrastructure that integrates density functional theory (DFT) calculations, classical molecular dynamics (CMD) simulations, and machine learning techniques to automate hundreds to thousands of parallelized calculations with minimal manual intervention. Discover how MISPR addresses the grand challenge of predicting macroscopic properties of complex multicomponent solutions from microscopic molecular features, overcoming limitations of traditional experimental and computational approaches. Explore three key applications showcased in the presentation: a novel DFT-CMD-DFT approach for predicting stable species in Li-ion, Na-ion, and Mg-ion batteries through experimental NMR spectra analysis; high-throughput screening optimization of atomistic interactions in Li-S battery electrolytes that led to the ComBat database containing approximately 2000 properties for solvents across 16 chemical classes; and automated workflows for high-throughput electrode-electrolyte interface calculations. Understand how this platform generates high-fidelity databases of computational properties and includes automated workflows for evaluating electronic, thermodynamic, structural, and dynamical properties of liquid solutions, ultimately accelerating the discovery and optimization of advanced materials for energy storage applications including next-generation battery technologies.