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Molecules
Volume 29
Issue 12
10.3390/molecules29122947
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Open AccessArticle
by Joseph Guy Gérard Ndongo Assomo SciProfiles Scilit Preprints.org Google Scholar Sadollah Ebrahimi SciProfiles Scilit Preprints.org Google Scholar Jean-Paul Jay-Gerin SciProfiles Scilit Preprints.org Google Scholar Armand Soldera SciProfiles Scilit Preprints.org Google Scholar Joseph Guy Gérard Ndongo Assomo
Sadollah Ebrahimi
,
Jean-Paul Jay-Gerin
and
Armand Soldera
1
Département de Physique, Faculté des Sciences, Université de Maroua, Maroua BP 814, Cameroon
2
Laboratory of Physical Chemistry of Matter (LPCM), Department of Chemistry, Faculty of Sciences, Université de Sherbrooke, 2500 Boulevard de l’Université, Sherbrooke, QC J1K 2R1, Canada
3
Department of Medical Imaging and Radiation Sciences, Faculty of Medicine and Health Sciences, Université de Sherbrooke, 3001, 12th Avenue Nord, Sherbrooke, QC J1H 5N4, Canada
*
Author to whom correspondence should be addressed.
Molecules 2024, 29(12), 2947; https://doi.org/10.3390/molecules29122947
Submission received: 13 May 2024 / Revised: 14 June 2024 / Accepted: 19 June 2024 / Published: 20 June 2024
Abstract
(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.
Keywords: supercritical water (SCW); SPC/E molecular dynamics simulations; molecular structures; radiolysis; SCW-cooled nuclear reactors
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MDPI and ACS Style
Assomo, J.G.G.N.; Ebrahimi, S.; Jay-Gerin, J.-P.; Soldera, A. Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures. Molecules 2024, 29, 2947. https://doi.org/10.3390/molecules29122947
AMA Style
Assomo JGGN, Ebrahimi S, Jay-Gerin J-P, Soldera A. Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures. Molecules. 2024; 29(12):2947. https://doi.org/10.3390/molecules29122947
Chicago/Turabian Style
Assomo, Joseph Guy Gérard Ndongo, Sadollah Ebrahimi, Jean-Paul Jay-Gerin, and Armand Soldera. 2024. "Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures" Molecules 29, no. 12: 2947. https://doi.org/10.3390/molecules29122947
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MDPI and ACS Style
Assomo, J.G.G.N.; Ebrahimi, S.; Jay-Gerin, J.-P.; Soldera, A. Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures. Molecules 2024, 29, 2947. https://doi.org/10.3390/molecules29122947
AMA Style
Assomo JGGN, Ebrahimi S, Jay-Gerin J-P, Soldera A. Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures. Molecules. 2024; 29(12):2947. https://doi.org/10.3390/molecules29122947
Chicago/Turabian Style
Assomo, Joseph Guy Gérard Ndongo, Sadollah Ebrahimi, Jean-Paul Jay-Gerin, and Armand Soldera. 2024. "Supercritical Water: A Simulation Study to Unravel the Heterogeneity of Its Molecular Structures" Molecules 29, no. 12: 2947. https://doi.org/10.3390/molecules29122947
Molecules, EISSN 1420-3049, Published by MDPI
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