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2015 IEEE Pacific Visualization Symposium (PacificVis) (2015)
Hangzhou, China
April 14, 2015 to April 17, 2015
ISBN: 978-1-4673-6879-7
pp: 105-109
Kyle Wm. Hall , University of Calgary, Germany
Edelsys Codorniu-Hernandez , University of Calgary, Germany
Peter G. Kusalik , University of Calgary, Germany
Sheelagh Carpendale , University of Calgary, Germany
ABSTRACT
We present Electronic & Radially-focused Instantaneous Coordinate Animations (ERICAs) as a visualization approach to represent the time evolution of the electronic structure data and nuclear coordinates resulting from ab initio Molecular Dynamics (AIMD) simulations. We developed ERICAs in order to enable chemists to analyze AIMD simulations of the interactions between two hydroxyl radicals in water. Consequently, we illustrate ERICAs using these simulations, and discuss how ERICAs can be generalized to other AIMD simulations. By using ERICAs, chemists have gained new insights into hydroxyl radical chemistry.
INDEX TERMS
Chemicals, Data visualization, Visualization, Atomic measurements, Data models, Hydrogen, Water
CITATION
Kyle Wm. Hall, Edelsys Codorniu-Hernandez, Peter G. Kusalik, Sheelagh Carpendale, "ERICAs: Enabling insights into ab initio Molecular Dynamics simulations", 2015 IEEE Pacific Visualization Symposium (PacificVis), vol. 00, no. , pp. 105-109, 2015, doi:10.1109/PACIFICVIS.2015.7156364
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