Heterogeneous character of supercritical water at 400 degrees C and different densities unveiled by simulation
N Metatla and F Lafond and JP Jay-Gerin and A Soldera, RSC ADVANCES, 6, 30484-30487 (2016).
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 degrees 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.
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