"Materials Studio" can perform battery property calculations [Case Study] Here we introduce a paper case.
By using nitrogen-doped metal graphene for the cathode, we analyze the adsorption energy on the metal part concerning lithium polysulfide intermediates. ◎ Calculation Model Using the DMol3 module in 'Materials Studio' for quantum mechanical calculations - The adsorption energy was determined by performing energy calculations on the structure. - Similar calculations were conducted for multiple polysulfides and patterns of metal atoms on graphene, allowing for comparisons of the relationship between the number of sulfur atoms in polysulfides and the adsorption energy. ◎ Discussion of Obtained Physical Property Values - Various PDOS and energy values for Li2Sn/AM were presented. - It was observed that when Cr, Fe, Mn, and Cu were used among the metals investigated, there is a strong interaction between polysulfides and Co-N4/graphene, and that this interaction strengthens as the chain length of the polysulfides decreases. 【Product Features】 ■ Also optimal for "Materials Informatics (MI)" ■ Simulation software that streamlines material development ■ Helps in the development of new materials more efficiently and easily *For more details, please feel free to contact us.
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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 for the creation of crystal structures, setting of calculation conditions, and display of calculation results all within 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 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/
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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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This paper analyzes the behavior of water molecules adsorbed on surfaces such as V2O5(1 0 0) using Materials Studio.
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◎Calculation Model and Method We are using the CASTEP module in 'Materials Studio', which can handle a wide range of computational targets in quantum mechanical calculations. - Vanadium pentoxide (V2O5) is applied as the adsorbate, and water is applied as the adsorbed substance. - Adsorption simulations are conducted in three directions, and the reaction pathways are compared. - Each reaction pathway can be derived through transition state search using the LST/QST method.
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◎Discussion of the Required Physical Properties - Comparing the results, the reaction energy barrier on the (0 0 1) surface is the highest, and the stability after adsorption is also the greatest, indicating that water molecules adsorbed on this surface are thermodynamically difficult to dissociate. - Focusing on the other two surfaces, it can be observed that the V-O bond distance becomes very close when water molecules adsorb on the V2O5 surface. - Such a change in distance suggests that the V2O5 catalyst can take up oxygen atoms from water molecules, and this phenomenon is known to be consistent with experimental results.
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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.