MD data of bulk supercritical water (Supercritical Fluids Behave as Complex Networks by Simeski and Ihme)
Abstract/Contents
- Abstract
- Supercritical fluids play a key role in environmental, geological, and cellestial processes, and are of great importance to many scientific and engineering applications due to the rapid variation of thermodynamic response functions in the supercritical phase. These properties have been hypothesized to stem from the microstructural behavior of supercritical fluids, which is characterized by density inhomogeneities. However, a direct connection between thermodynamic conditions and fluid topology, as described by molecular clusters, remains an outstanding issue. By utilizing a first-principles-based criterion and self-similarity analysis, we identify energetically localized molecular clusters whose size distribution and connectivity exhibit self-similarity in the extended supercritical phase space. We find that the structural response of these clusters is well represented by a complex network whose dynamics arise from the energetics of isotropic molecular interactions. Furthermore, we demonstrate that a hidden variable network model accurately describes the structural and dynamical response of supercritical fluids. These results highlight the need for constitutive models in supercritical fluid thermodynamics and provide a basis to relate the fluid structure to thermodynamic response functions.
Description
| Type of resource | Dataset, text |
|---|---|
| Date created | [ca. February 2020 - December 2021] |
| Publication date | October 28, 2022 |
Creators/Contributors
| Author | Simeski, Filip |
https://orcid.org/0000-0002-1717-3181
(unverified)
|
|---|---|---|
| Author | Ihme, Matthias |
https://orcid.org/0000-0002-4158-7050
(unverified)
|
Subjects
| Subject | Supercritical fluids |
|---|---|
| Subject | Complex networks |
| Subject | Molecular clusters |
| Subject | Supercritical water |
| Genre | Data |
| Genre | Database |
| Genre | Tabular data |
| Genre | Data sets |
| Genre | Dataset |
| Genre | Databases |
| Genre | Tables (data) |
Bibliographic information
| Related item | |
|---|---|
| DOI | https://doi.org/10.25740/nb780fd1620 |
| Location | https://purl.stanford.edu/nb780fd1620 |
Access conditions
- License
- This work is licensed under a Creative Commons Attribution Non Commercial Share Alike 4.0 International license (CC BY-NC-SA).
Preferred citation
- Preferred citation
- Simeski, F. and Ihme, M. (2023). MD data of bulk supercritical water (Supercritical Fluids Behave as Complex Networks by Simeski and Ihme). Stanford Digital Repository. Available at https://purl.stanford.edu/nb780fd1620. https://doi.org/10.25740/nb780fd1620.
Collection
Stanford Research Data
View other items in this collection in SearchWorksContact information
- Contact
- filip.simeski@stanford.edu
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