[Example] Reduction of electrolyte and formation of SEI film in MaterialsStudio
『Materials Studio』
"Materials Studio" can perform battery property calculations [Case Study Introduction].
◇Introduction of cases on the reduction of electrolyte and the formation of SEI films - The SEI film refers to the film formed by the decomposition products of the electrolyte on the electrode surface. - It serves to prevent excessive decomposition of the electrode liquid and to regulate the ions absorbed by the electrode; however, an increase in the SEI film can lead to increased electrical resistance and a decline in battery performance. ◆Case Details - A Li / Li2CO3 / EC model was created. - The energy barrier of the SEI film, which plays a role in preventing excessive ion supply to the electrode, can be observed. - The charge transfer coefficient α calculated from the Butler-Volmer equation is approximately 0.22, which matches the experimental value. - This report enabled a bottom-up modeling approach for battery design. 【Product Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development It can be utilized by those engaged in research, development, design, and manufacturing across various industries. ■ Helps in the development of new materials more efficiently and easily. *For more details, please feel free to contact us. Wavefront Inc. Sales Department MAIL: sales@wavefront.co.jp
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【Tools】 ■ Quantum Mechanics Simulation Tool ■ Classical Simulation Tool ■ Mesoscale Simulation Tool ■ Statistical Tool ■ Analysis/Crystallization Tool 【Examples】 ・Crystal Growth ・Behavior of Atoms on Crystal Surfaces ・Crystal Analysis ・Calculation of Physical Properties ・Sputtering Simulation ・Improvement of Lubricant Performance ・Catalysts ・Tribochemical (Lubrication) Reactions etc. 【Product Features】 ■ Compatible with various types of materials ■ All operations, including crystal structure creation, calculation condition settings, and display of calculation results, can be performed on a single GUI screen *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp URL: http://www.wavefront.co.jp/
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For more details, please refer to the catalog or feel free to contact us. Contact: sales@wavefront.co.jp 〒220-6112 12th Floor, Queens Tower B, 2-3-3 Minatomirai, Nishi-ku, Yokohama, Kanagawa TEL: 045-682-7070 URL: https://www.wavefront.co.jp/
Detailed information
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Materials Studio provides a graphical user environment called Materials Studio Visualizer, which can be used to create, manipulate, and display models of molecules, crystals, surfaces, polymers, and mesoscale structures.
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Multiscale Simulation of Materials 'Materials Studio' is a comprehensive modeling/simulation platform equipped with: - Quantum mechanics (Density Functional Theory) - Classical mechanics (Molecular Dynamics Calculations) - Mesoscale (Dissipative Particle Dynamics Calculations, etc.) along with statistical, analytical, and crystallization tools.
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The SEI film refers to the film formed on the electrode surface by the decomposition products of the electrolyte. For the model of the SEI film, we are referring to a model like this one.
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Results of this SEI case study ▶ A model for Li / Li2CO3 / EC has been created ▶ The energy barrier of the SEI film, which serves to prevent excessive ion supply to the electrode, can be observed ▶ The charge transfer coefficient α, calculated from the Butler-Volmer equation, is approximately 0.22, which matches the experimental value ▶ This report has enabled a bottom-up modeling approach for battery design
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Our company develops and sells a "Maintenance Management System" for managing and operating various plants, factories, and other facilities and assets. Currently, this system is undergoing significant evolution into a system that incorporates IoT technologies, such as sensor information and input from tablet devices, as well as AI technologies like machine learning, featuring functions for failure prediction and automatic scheduling. Additionally, as part of the recent trend of digital transformation (DX), there is a growing movement to digitize and automate manufacturing processes and research and development sites in factories to improve operational efficiency. In line with this trend, our company provides a solution aimed at enhancing efficiency in research and development environments, which is the Laboratory Information Management System (LIMS). This software includes features such as workflow management, data tracking, data management, data analysis, and integration of electronic lab notebooks.
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