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From Molecules to Full Cylindrical Cells: Coupling Atomistic Simulations and Battery Modeling

Download whitepaper   Accurate electrolyte transport data are essential for predictive battery modeling, yet obtaining them experimentally remains one of the most persistent challenges in electrochemistry. Properties such as ionic conductivity, diffusivity, and transference number are difficult to measure reliably, and reported values in the literature can differ significantly. Even established experimental methods can produce…

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Apply to the Compular Scholarship program!
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At Compular, we believe the next breakthroughs in materials science and molecular modeling come from researchers with bold ideas. That’s why we’re excited to launch the Compular Scholarship Program — a unique opportunity for academic researchers to access Compular Lab, our platform for automated, advanced molecular simulations. What the Scholarship Offers Selected researchers will receive:…

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Calculating Redox Potentials Made Simple with Compular Lab

Predicting redox potentials is a cornerstone of electrochemical research. Whether you are designing electrolytes, screening additives, or modeling catalysts, accurate redox data can reveal how molecules behave under realistic electrochemical conditions. Yet, the process is often complex, requiring careful setup of density functional theory calculations (DFT) calculations, reference corrections, and thermodynamic cycles. Compular Lab streamlines…

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Missed our first live session? Get access to our first webinar recording

If you weren’t able to join us live, the recording of our very first webinar is now available! This session explored one of the most pressing challenges in battery research: how to account for missing electrolyte data when building reliable models. Key Takeaways from the Session Multi-Scale Modeling Generating missing parameters is essential for accurately…

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Join Our Online Webinar: Accounting for missing electrolyte properties in battery models

Introduction Battery innovation is moving faster than ever — but modeling their complex behavior remains a challenge, especially when it comes to electrolyte properties. In many battery models, critical electrolyte characteristics are either oversimplified or missing entirely, leading to costly trial-and-error in the lab and slower development cycles. To address this issue, we’re hosting a…

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How does electrolyte composition impact Na-ion battery performance?

Accurate cell models depend strongly on high-quality input parameters, yet electrochemical parameters are often difficult to obtain. By integrating molecular dynamics simulations from Compular Lab with PROTEO, the physics-based design tool developed by CIDETEC, we significantly enhance simulation accuracy. This leads to more realistic modeling that closely aligns with experimental data. Our study on a…

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How Multi-scale Models Are Enhancing Battery Performance and Design

Written by Somayeh Toghyani (GT), Peter Stopp (GT) and Magnus Rahm (Compular) May 21, 2025 Beyond Experimentation: Predicting Battery Performance with Multi-Scale Models In today’s electrified world, designing better batteries goes far beyond trial-and-error testing. Engineers and researchers are increasingly turning to simulation to accelerate innovation and reduce development costs. Lithium-ion batteries power modern energy…

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Interview with Professor Patrik Johansson

We’re thrilled to share that our co-founder, board member, and scientific advisor, Professor Patrik Johansson, was recently appointed Director of the large-scale initiative Battery 2030+ and Professor of Chemistry at Uppsala University. We took the occasion to ask Patrik some open questions on the state of the battery ecosystem in Europe. Patrik, the European battery…

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Faster and cheaper transport properties with Compular Lab

There are many properties that describe transport in electrolytes, but they are not all created equal.  Self-diffusvities are simple  When we talk about diffusivity, what we mean is often self-diffusivity. The self-diffusivity describes how a single species diffuses over time, regardless of how the other components of the electrolyte move at the same time. Computing…

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