Topology-based Visualization of Transformation Pathways in Complex Chemical Systems
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Date
2011
Journal Title
Journal ISSN
Volume Title
Publisher
The Eurographics Association and Blackwell Publishing Ltd.
Abstract
Studying transformation in a chemical system by considering its energy as a function of coordinates of the system's components provides insight and changes our understanding of this process. Currently, a lack of effective visualization techniques for high-dimensional energy functions limits chemists to plot energy with respect to one or two coordinates at a time. In some complex systems, developing a comprehensive understanding requires new visualization techniques that show relationships between all coordinates at the same time. We propose a new visualization technique that combines concepts from topological analysis, multi-dimensional scaling, and graph layout to enable the analysis of energy functions for a wide range of molecular structures. We demonstrate our technique by studying the energy function of a dimer of formic and acetic acids and a LTA zeolite structure, in which we consider diffusion of methane.
Description
@article{10.1111:j.1467-8659.2011.01915.x,
journal = {Computer Graphics Forum},
title = {{Topology-based Visualization of Transformation Pathways in Complex Chemical Systems}},
author = {Beketayev, Kenes and Weber, G. H. and Haranczyk, M. and Bremer, P.-T. and Hlawitschka, M. and Hamann, B.},
year = {2011},
publisher = {The Eurographics Association and Blackwell Publishing Ltd.},
ISSN = {1467-8659},
DOI = {10.1111/j.1467-8659.2011.01915.x}
}