Pipeline Pilot is a tool that can be utilized in materials informatics. Here, we introduce a case study on calculating the glass transition temperature of polymers.
Pipeline Pilot is a tool that can be utilized in materials informatics. In this case study, we conducted calculations to determine the glass transition temperature of an organic material, specifically polymers. <Details of the Implementation> - Created a polymer cell - Performed equilibration (structural stabilization) in molecular dynamics calculations and saved the structure - Re-read the saved structure - Conducted molecular dynamics calculations by varying temperature conditions - Analyzed the glass transition point, created and saved a report <Output Results> Part of the output includes: - Calculated temperature range and pressure - Force field used in molecular dynamics calculations - Analysis based on heat capacity Various outputs are possible. Pipeline Pilot supports a wide range of fields and is a powerful data mining tool that enables data analysis using data processing and machine learning, as well as integration with other applications. 【Features】 ■ Intuitive user interface ■ Support for a wide range of fields ■ Seamless integration with other software If you have any questions or concerns, please feel free to contact us at sales@wavefront.co.jp.
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basic information
Pipeline Pilot is a data mining tool that enables large-scale data processing and analysis, automation of tasks, and visualization of workflows. It is also an ideal tool for materials informatics. 【Features】 ■ Intuitive user interface ■ Support for a wide range of fields ■ Seamless integration with other software *If you have any questions or concerns, please feel free to contact us.
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P5
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For more details, please feel free to contact us. Wavefront Inc. Sales Department sales@wavefront.co.jp
Detailed information
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This time's PipelinePilot case study "Calculation of Glass Transition Temperature of Polymers_Results" <Part of the output results> - Analysis based on heat capacity Predicted glass transition temperature 297.98±36.92(K) - The measured glass transition temperature of the target structure (polyvinyl chloride) is around 300K, which can be considered a reasonable calculation result.
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The features of Pipeline Pilot are: - A platform for data analysis - Pipeline Pilot supports a wide range of fields, including data processing, data analysis using machine learning, and integration with other applications. - It is the ideal tool for utilizing "materials informatics."
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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.