Topology-based Visualization of Transformation Pathways in Complex Chemical Systems
K. Beketayev, G. H. Weber, M. Haranczyk, P.-T. Bremer, M. Hlawitschka, B. Hamann
In Computer Graphics Forum, 30(3), June 2011.
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.
@article{Beketayev:2011:TVO,
author = {K. Beketayev and G. H. Weber and M. Haranczyk and P.-T. Bremer and M. Hlawitschka and B. Hamann},
title = {Topology-based Visualization of Transformation Pathways in Complex Chemical Systems},
journal = {Computer Graphics Forum},
volume = {30},
number = {3},
pages = {663--672},
month = jun,
year = {2011},
}
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