Interaction between Neighboring Supercritical Water Molecules and Density Fluctuation by Molecular Dynamics Simulations

Wang, Yan; Xu, Jinliang; Ma, Xiaojing

doi:10.1007/s11630-022-1574-0

Cited by 6 publications

(2 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It also reproduces, with good agreement, the liquid–vapor coexistence curve for water and predicts critical parameters, which compare favorably to the experimental values [ 51 ]. Furthermore, it has also demonstrated proficiency in accurately characterizing the structures and properties of water at high temperature and pressure conditions up to the supercritical state [ 26 , 28 , 29 , 39 , 40 , 41 , 42 ].…”

Section: Methodsmentioning

confidence: 99%

“…As a result, a heterogeneous medium forms, characterized by areas of high density comprising locally hydrogen-bonded molecules arranged in diverse tetrahedral configurations, suggestive of a ‘liquid-like’ state, and simultaneously by areas of low density where molecules exist in a ‘gas-like’ state, not bonded to each other. A number of studies have helped to shed light on key parameters (see, e.g., [ 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 ]), yet significant gaps in knowledge persist, especially regarding the spatial arrangement of water molecules in such extreme conditions. In this context, molecular dynamics (MD) simulations have proven to be particularly valuable.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures

Assomo,

Ebrahimi,

Jay-Gerin

et al. 2024

Molecules

View full text Add to dashboard Cite

(1) Background: In the quest to accurately model the radiolysis of water in its supercritical state, a detailed understanding of water’s molecular structure, particularly how water molecules are arranged in this unique state, is essential. (2) Methods: We conducted molecular dynamics simulations using the SPC/E water model to investigate the molecular structures of supercritical water (SCW) over a wide temperature range, extending up to 800 °C. (3) Results: Our results show that at a constant pressure of 25 MPa, the average intermolecular distance around a reference water molecule remains remarkably stable at ~2.9 Å. This uniformity persists across a substantial temperature range, demonstrating the unique heterogeneous nature of SCW under these extreme conditions. Notably, the simulations also reveal intricate patterns within SCW, indicating the simultaneous presence of regions with high and low density. As temperatures increase, we observe a rise in the formation of molecular clusters, which are accompanied by a reduction in their average size. (4) Conclusions: These findings highlight the necessity of incorporating the molecular complexity of SCW into traditional track-structure chemistry models to improve predictions of SCW behavior under ionizing radiation. The study establishes a foundational reference for further exploration of the properties of supercritical water, particularly for its application in advanced nuclear technologies, including the next generation of water-cooled reactors and their small modular reactor variants that utilize SCW as a coolant.

show abstract