Schrödinger Study in Nature Reveals Multi-Lithium Ion Clustering in Battery Electrolytes

Schrödinger Research Published in Nature Reveals New Insights into Lithium-Ion Battery Chemistry

New study uncovers multi-lithium ion clustering in common battery electrolytes, paving the way for improved battery performance and design

NEW YORK–(BUSINESS WIRE)–Schrödinger, Inc. (Nasdaq: SDGR) today announced the publication of new research in Nature that reveals critical insights into the atomic-scale structure of lithium-ion battery (LIB) electrolytes. In a joint study with researchers from Columbia University and the New York Structural Biology Center, the team discovered new insights that challenge long-held assumptions of the fundamental chemistry of lithium-ion batteries, including multi-lithium ion complexes that may play an important role in electrolyte behavior and battery function. These new mechanistic insights into electrolyte behavior have the potential to transform battery development from empirical trial-and-error toward predictive design to high-throughput, rational, computationally-driven design for higher-capacity, faster-charging, and longer-lasting batteries.

The research, which leveraged Schrödinger’s physics-powered computational platform, addresses a long-standing bottleneck in energy storage design. LIB electrolytes are crucial for battery performance, influencing properties such as conductivity, viscosity, salt dissociation, and electrochemical stability. LIB electrolytes also drive the formation of the solid electrolyte interphase, which is the critical protective film on the battery anode that dictates battery lifespan and safety. However, a detailed atomic-level understanding of how electrolyte structure impacts these properties had remained limited. Utilizing Schrödinger’s advanced machine learning force field technology, the team simulated LIB electrolytes at unprecedented accuracy and scale. These simulations showed that lithium ions frequently form clusters coordinated by ethylene carbonate solvent molecules without the presence of anions, a fundamental structural phenomenon previously unrecognized.

Mat Halls, senior vice president, materials science, of Schrödinger, stated:

Simulating complex battery systems has historically forced scientists to choose between quantum precision and large-scale simulation. Our machine learning force field technology eliminates that trade-off,

“Predicting these multi-lithium complexes and validating them experimentally demonstrates that our platform can detect previously inaccessible chemical phenomena to accelerate materials discovery.”

Richard Friesner, co-founder and member of the Board of Directors at Schrödinger, and William P. Schweitzer Professor of Chemistry at Columbia University, stated:

Using Schrödinger’s proprietary, advanced machine learning force fields, we discovered lithium ions in batteries actually group together into clusters in the absence of anions, and that these clusters are what drive the creation of the protective film on the battery’s surface,

“Predicting this unexpected chemistry computationally and confirming it experimentally demonstrates that Schrödinger’s physics-powered platform can accurately model the hidden atomic details of batteries. Furthermore, these results suggest that many, if not most, complex chemical systems are now amenable to predictive physics-based simulation using machine learning force fields to atomic resolution.”

Key Findings:

• Multi-Lithium Ion Clustering: In standard battery electrolytes, up to 40% of lithium ions group together into multi-ion clusters, with clustering becoming even more prevalent at higher salt concentrations. This finding upends the long-held assumption that lithium ions remain predominantly isolated in solution.
• Accurate Experimental Validation: The machine learning force field simulations demonstrate strong agreement with a wide range of condensed-phase experimental data, including NMR spectra, electrolyte density, viscosity, ionic conductivity, and diffusion coefficients, confirming the physical reality of the predicted multi-lithium clusters.
• Electrochemical Implications: Quantum chemical calculations indicate that these multi-lithium clusters have uniquely facile reduction potentials, suggesting they are key intermediates in the formation of the solid electrolyte interphase, which is critical for battery longevity and safety.
• Foundation for Rational Electrolyte Design: The insights gained provide a fundamental understanding that can guide the rational design of next-generation electrolytes with enhanced performance, stability, and charge rates.

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Schrödinger Research Published in Nature Reveals New Insights into Lithium-Ion Battery Chemistry, source