Heterogeneous character of supercritical water at 400 °C and different densities unveiled by simulation. Issue 36 (23rd March 2016)

• Record Type: Journal Article
• Authors: Metatla, Noureddine; Lafond, Fabien; Jay-Gerin, Jean-Paul; Soldera, Armand
• Is Part Of: RSC advances. Volume 6:Issue 36(2016)
• Page Start: 30484
• Page End: 30487
• Publication Date: 2016-03-23
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra25067f
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Molecular dynamics simulations are used to examine the molecular microstructures and the "clustering" behavior of supercritical water at 400 °C and different densities. Abstract : Interest is growing in the radiation science of supercritical water (SCW), yet how radiation energy is deposited still remains a question not well understood. To unveil the molecular structures of SCW, we carried out molecular dynamics simulations at 400 °C and different densities (0.17, 0.31, and 0.55 g cm −3 ). The results clearly show the heterogeneous character of these structures with coexisting high- and low-density regions. This water "clustering" behavior is consistent with observations in previous studies. It also supports the proposed role played by pre-existing polymeric clusters in the localization and hydration mechanisms of excess electrons in SCW. This underlying molecularity of SCW should be taken into account in track-structure chemistry models of SCW radiolysis.