[Example] Optical property calculation of coumarin using MaterialsStudio
『Materials Studio』
Introduction to simulation examples of optical property calculations of coumarin using Materials Studio.
Case Study Utilizing "Materials Studio" ◇ Coumarin molecules are a type of aromatic compound derived from plants, represented by cherry leaves. Additionally, coumarin molecules are known to be optically active. By utilizing one of the modules, "DMOL3," it is helpful to understand optical properties in such cases. In this case study, the optical properties of coumarin molecules were simulated in both a vacuum and an aqueous solvent. Furthermore, the consideration of the solvent was done using the COSMO solvent model. 【Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development Available for use by those engaged in research, development, design, and manufacturing across various industries ■ Helps in the development of new materials more efficiently and easily. ■ Supports various types of materials ■ Allows for the 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
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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. *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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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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I will show the model of the initial structure.
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Here is the data sheet of the calculation results. The spectrum has changed slightly due to the consideration of the solvent in the calculations.
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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.