Topology-based visualization of transformation pathways in complex chemical systems

K. Beketayev, G. H. Weber, M. Haranczyk, P. T. Bremer, M. Hlawitschka, B. Hamann

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)663-672
Number of pages10
JournalComputer Graphics Forum
Volume30
Issue number3
DOIs
Publication statusPublished - 2011

Keywords

  • Categories and Subject Descriptors (according to ACM CCS)
  • Computer Graphics-Applications
  • J.2.4 [Computer Applications]
  • Physical Sciences and Engineering-Chemistry I.3.8 [Computing Methodologies]

ASJC Scopus subject areas

  • Computer Graphics and Computer-Aided Design

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