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Development of Core and Advanced Technology for Computational Nanoscience Platforms

This project is to develop various core technologies to help building the web-based thematic platforms with great ease and to provide advanced computing methods to increase the range of application and reliability of the platform. The results of the project will be globally available through this website.

Following topics will be covered in this project.

  • Develop the Content Management System for Computational Nanoscience Platform
  • Design and Build the Global Scale Database for Computational Property Data Repository
  • Develop the Platform for Force Field Development Automation
  • Develop the Accelerated Molecular Dynamics Simulation and its Applications
  • Develop the DFTB parameters and its Applications
  • Develop the Method for Electro-chemical Reaction Simulation and its Applications
  • Develop the Core Technology for the Materials Informatics

Concept of the Project

project-structure

This project will result in announcement of contents management system (CMS) specialized for materials modelling platforms. The CMS will be composed of layouts and Plug-ins/Protocols. Advanced modelling methods, database, informatics tools will be integrated in the CMS via plug-in modules. The plug-ins can be categorized into four: Calculations, Sample Modeling, Characterization and System Control. Calculations category will include all the solvers with required parameters and input scripts for the computation itself. Sample Modeling category will include crystal builder and various manipulators. Some simulation function to verify the stability of the structure will be in this category. Characterization category will include post processing, structure and property visualization and informatics functions. System Control category will include hardware control units and DB management functions. All the developed advanced computation methods and parameters will be integrated into this contents management system. Developed CMS will be distributed via “CMS for Platforms“. 

Many international collaborations will be done to develop the advanced simulation methods. Los Alamos National Lab., U. Minn., and U. Conn. in the US, Bremen University and Fritz Haber Institute MPI in Germany are our collaboration partners.

Expected Contribution

  • Fundamental technologies for web-based simulation platform will be firstly used to build the RFP D-1 platform (“Functional nano particle design platform”), then the function plugins will be further developed to be used for other thematic platforms.
  • World first contents management system (CMS) for web based computational nanoscience platform developed in this project will be widely used for buiding various thematics platforms with great ease and economic way.
  • This technology will promote the computational nanoscience technology to the level of industrial requirements, resulting in more efficient and economic nano technology development.

Keywords

Computational Nanoscience | Web-based Simulation | Interatomic Modeling Platform | Computational Property DB | Accelerated MD | Quantum Calculation | Electro-Chemical Simulation | Nano Informatics |

proposal-front-page Our proposal presentation (in Korean)

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