[Case Study] Reduction of Electrolyte and Formation of SEI Film in MaterialsStudio
"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
basic information
【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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『Materials Studio』
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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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