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Issue 36, 2016, Issue in Progress
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Heterogeneous character of supercritical water at 400 °C and different densities unveiled by simulation

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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.

Graphical abstract: Heterogeneous character of supercritical water at 400 °C and different densities unveiled by simulation

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Article information


Submitted
25 Nov 2015
Accepted
14 Mar 2016
First published
17 Mar 2016

RSC Adv., 2016,6, 30484-30487
Article type
Communication

Heterogeneous character of supercritical water at 400 °C and different densities unveiled by simulation

N. Metatla, F. Lafond, J. Jay-Gerin and A. Soldera, RSC Adv., 2016, 6, 30484
DOI: 10.1039/C5RA25067F

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