Visualization of molecular quantum dynamics: a molecular visualization tool with integrated Web3D and haptics

ABSTRACT

The Department of Chemistry and the School of Informatics at the University of Wales, Bangor are working together to create tools for the visualization of molecular quantum dynamics. This paper presents the results of our initial work. A prototype Molecular Visualiser (MV) application has been developed based on Web3D standards, plus extensions for support of haptic interaction. MV provides the user with visualizations of molecular systems, potential energy surfaces, and wavepacket dynamics. These can be displayed in a web browser using VRML, or be delivered to a virtual environment in which haptic properties have been assigned based on the molecular dynamics of the system. The use of MV for both research and teaching is discussed.

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INDEX TERMS

Primary Classification:
  I. Computing Methodologies
  I.3 COMPUTER GRAPHICS
      I.3.8 Applications

Additional Classification:
  J. Computer Applications
  J.2 PHYSICAL SCIENCES AND ENGINEERING
      Subjects: Chemistry

Keywords:
VRML, haptics, molecular quantum dynamics, visualization