[Case Study] Reduction of Electrolyte and Formation of SEI Film in MaterialsStudio
『Materials Studio』
"Materials Studio" can perform battery property calculations [Case Study Introduction].
◇Introduction of examples of electrolyte reduction and SEI film formation - The SEI film refers to the film formed by the decomposition products of the electrolyte on the electrode surface. - Its role includes preventing excessive decomposition of the electrode liquid and regulating 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. ◆Details of the case - 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 has 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 used by those engaged in research, development, design, and manufacturing across various industry sectors. ■ 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】 ■ Supports various types of materials ■ Allows creation of crystal structures, setting of calculation conditions, and display of calculation results all on a single GUI screen *For more details, please feel free to contact us. Wavefront Co., Ltd. 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/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 the SEI case this time ▶ A model for Li / Li2CO3 / EC has been created ▶ The energy barrier in the part of the SEI film that 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 one 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 towards digital transformation (DX), there is a growing movement to digitize and automate manufacturing processes and research and development sites in factories to enhance operational efficiency. In line with this trend, our company provides a solution aimed at improving efficiency in research and development environments, known as the Laboratory Information Management System (LIMS), which includes features such as workflow management, data tracking, data management, data analysis, and integration of electronic lab notebooks.