Interactive Web-Based Visualisation of Chemistry Simulations
Research Theme: Visualisation and Virtual Environments
People Involved: Frits Post, Prof. Johannes (Hans) Fraaije (Leiden University / Culgi BV)
Project status: Project available for TU Delft Master students!
Posted February 2007 by Gerwin de Haan
Introduction
Increasingly, in business-to-business communication, chemical and pharmaceutical industries rely on web-enabled visualization for dissemination of novel technologies in the manufacturing of chemical compounds. Examples include display of drug delivery systems in medical care, visualization of medical implants on molecular and mesoscopic levels, in situ views of chemically enhanced oil recovery, or display of detergents action in personal care. Also, in academia, ways are sought to use web-enabled visualization in course materials and on-line teaching of chemistry and other natural sciences. In all these cases, existing web applications fall short in terms of functionality, ease of use and chemical reliability, and moreover fail completely for lack of standardization. The goal of the internship project is to investigate the fundamental problems in such web-enabled visualization in a broad context. The project is speculative, and will serve as a pilot study for a larger framework of investigation.
Description
With the Culgi company, we develop and sell a powerful library, the Chemical Universal Language Interface, for the modelling of a wide diversity of chemical compounds in different settings. Culgi BV is a fast growing computational chemistry company, with offices in Leiden (Netherlands), Beijing (China) and the USA (Albuquerque). The library is written in C++, with scripting interfaces in tcl and python. Scripts can be written in the Culgi Graphical Programming Environment, based on Qt; Visualisation is based on VTK. Culgi has interfaces to Maya (Computer game development) and can write in X3D format.
Your work
Depending on the interest of the candidate, the focus may be on investigating and implementing software and algorithms for web-based interactive visualisation and detailed study of possibility to use on-line computer gaming to aid in dissemination. This entails specifically
- develop protocols for the interactive 3D visualization on chemical compounds, using and extending existing interfaces between the Culgi library and web-based components.
- speculate on the educational aspect of chemical on-line computer games for outreach and educational software, and extending the existing interface between Culgi and Maya.
Links
Previous student, Ruixing Wang