Supporting data for modelling of sulfur vapours

Jackson, A., Tiana, D., Walsh, A., 2015. Supporting data for modelling of sulfur vapours. figshare.

In the accompanying research paper, a model is developed for the sulfur gas, which consists of a mixture of different clusters of sulfur atoms ("allotropes"). The purpose of the model is to express the chemical driving force for reactions between sulfur and other materials such as metals; this has a complex relationship with temperature and pressure. As "reproducible research", this dataset includes the raw data from quantum chemistry calculations on the clusters which were included in the model. This can be used with open-source code developed by the same researchers in order to reproduce all the graphs in the research paper. Other researchers may choose to use this data to explore the sensitivity of the model to possible changes and errors, or use it as a starting point for their own study. Developers of quantum chemistry code may be interested in using these results to compare the performance of some of the methods used, which would help them to develop improved methods.

Dataset abstract

Supporting information for equilibrium modelling of sulfur vapours. Includes calculated frequencies, structure from evolutionary algorithm study and raw output from ab initio vibrational calculations.

Title: Supporting data for modelling of sulfur vapours
Keywords: thermodynamics, DFT, density functional theory, sulfur, evolutionary algorithm, global structure search, USPEX
Departments: Faculty of Science > Chemistry

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