期刊
COMPUTER GRAPHICS FORUM
卷 30, 期 3, 页码 663-672出版社
WILEY
DOI: 10.1111/j.1467-8659.2011.01915.x
关键词
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资金
- U.S. Department of Energy [DE-AC02-05CH11231]
- SciDAC-e grant
- National Science Foundation [CCF-0702817]
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.
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