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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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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As batteries such as lithium-ion batteries are cycled, some solvent components are reduced to form the solid-electrolyte interphase (SEI). While this process is most rapid in the first few cycles, it is also an important factor in the long-term aging of the cell. As some electrolyte species (typically ethylene carbonate, EC) preferentially break down, their…
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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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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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Is lack of parameters an issue for your battery models? For most battery developers, simulations are an integral part of the development process. Simulations on the continuum scale require knowledge of the properties of the materials that are being modeled. Sometimes such material properties can be sourced from open databases, but more often than not,…
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We’re excited to share that Compular was featured in Hitachi Ventures’ recent article, AI is Powering the Future of Material Science: From Lab to Real-World Breakthroughs. Compular is one of the startups that Hitachi Energy follows closely in the material science field, as shown in the image below. The article highlights how startups, corporations, and…
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We are currently exploring new development projects to add to the applications already available in Compular Lab. Help shape our development direction! Take a look the project ideas below, and let us know if any align with your interests and goals. We are primarily targeting companies in the battery industry, but if you are in a different field…
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So you are looking to digitalize some aspects of your materials R&D, and you know that molecular dynamics, or MD for short, is one approach. But what are its strengths and weaknesses and which variant should you turn to? In this text I will give you a brief primer. What is Molecular Dynamics? Molecular…
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If you work in battery electrolyte R&D, chances are you have seen results in the lab, or even in computer simulations, that beg for explanations that are not forthcoming from available data. If you could understand the origin of an electrolyte formulation’s high or low rate capability, electrochemical stability, ionic conductivity or electrode wettability, you…
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