XPCS and MD data and codes for supercritical carbon dioxide
Abstract/Contents
- Abstract
- Supercritical fluids have a vast scientific and industrial applications owing to their unique thermodynamic and transport properties. Such properties stem from the formation of molecular clusters near critical point of the fluid. While the structure of such clusters and their influence on thermodynamic properties have been studied in detail, the study of cluster dynamics and its role in transport processes is still an open question. The primary challenge in studying cluster dynamics is their ultrafast timescales. To overcome this challenge, we used split-pulse X-ray Photon Correlation Spectroscopy to directly measure the ultrafast cluster dynamics in supercritical carbon dioxide at nanometer length scales. By combining our measurements with large scale molecular dynamics simulations, we discover the unique interaction between unbound molecules and clusters that lead to the observed dynamics. The deposit comprises of data files from experiment and simulations as well as analysis codes used to study the data.
Description
| Type of resource | Dataset, text |
|---|---|
| Publication date | April 9, 2024 |
Creators/Contributors
| Author | Majumdar, Arijit |
|---|---|
| Author | Li, Haoyuan |
| Author | Muhunthan, Priyanka |
| Author | Spah, Alex |
| Author | Song, Sanghoon |
| Author | Sun, Yanwen |
| Author | Chollet, Mattheiu |
| Author | Sokaras, Dimosthenis |
| Author | Zhu, Diling |
| Author | Ihme, Matthias |
Subjects
| Subject | Supercritical fluids |
|---|---|
| Subject | Carbon dioxide |
| Subject | X-ray Photon Correlation Spectroscopy |
| Subject | Molecular clusters |
| Subject | Molecular dynamics |
| Subject | Ultrafast measurement |
| Genre | Data |
| Genre | Database |
| Genre | Text corpus |
| Genre | Code |
| Genre | Text |
| Genre | Data sets |
| Genre | Dataset |
| Genre | Databases |
| Genre | Text corpora |
| Genre | Computer program |
Bibliographic information
Access conditions
- Use and reproduction
- User agrees that, where applicable, content will not be used to identify or to otherwise infringe the privacy or confidentiality rights of individuals. Content distributed via the Stanford Digital Repository may be subject to additional license and use restrictions applied by the depositor.
- License
- This work is licensed under a Creative Commons Attribution 4.0 International license (CC BY).
Preferred citation
- Preferred citation
- Majumdar, A., Li, H., Muhunthan, P., Spah, A., Song, S., Sun, Y., Chollet, M., Sokaras, D., Zhu, D., and Ihme, M. (2024). XPCS and MD data and codes for supercritical carbon dioxide. Stanford Digital Repository. Available at https://purl.stanford.edu/qy460ws0263. https://doi.org/10.25740/qy460ws0263.
Collection
Stanford Research Data
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