Evaluation of technologies for web-enabled chemical dynamics simulations

In the advancing world of Science & Technology, computer simulations have become an integral part of research and development in various fields. Chemical dynamics simulations describe the atomic level motions in molecules and chemical reactions, and they lead to a greater understanding of the properties of molecules and chemical reactions. The use of current chemical dynamics simulation software involves substantial human effort and expertise to create and execute simulation models. This limits the use of the software to experts.

This research project proposed a generic framework for automating chemical dynamics simulations by abstracting complexity of creating and executing simulation models. The focus is on developing tools for creating & executing simulation models, generating animations and managing a simulation model repository through a graphical interface. These tools will be available through a web service. Extensibility and Scalability are important design considerations.

In order to improve the accessibility of the system to non-experts, a web interface is developed which makes application easily and globally accessible by a web browser. Different High Performance Computing technologies are evaluated for interfacing with the simulation software to perform the simulations results and then animate the results with visualization tools.

The proposed framework is implemented and tested using the chemical dynamics simulation software VENUS. This implementation provides a graphical-user interface for customizing simulation models and automats the process of job submission to different execution environments. Usability tests of the implementation have been conducted with a diverse group of users. Results of the usability tests are analyzed and recommendations are made for improvements in the proposed framework and implementation.