The structure of liquid alkali nitrates and nitrites

文献情報

出版日 2017-07-26

DOI 10.1039/C7CP03465B

インパクトファクター 3.676

著者

Martin C. Wilding, Mark Wilson, Mauro C. C. Ribeiro, Chris J. Benmore, Anthony Tamalonis, J. B. Parise

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要旨

High energy X-ray diffraction has been combined with containerless techniques to determine the structure of a series of alkali and ammonium nitrate and nitrite liquids. The systems have been modelled using molecular dynamics simulation which allows for the flexibility of, and movement of charge within, the molecular anions. The model reproduces the experimentally-determined scattering functions in both the low- and high-Q regimes reflecting the inter- and intra-molecular length-scales. For ammonium nitrate the best fit to the diffraction data is obtained by assuming the NH4+ cation to have a radius closer to that for Cs+ rather than a smaller cation such as Rb+ as often previously assumed. The alkali nitrites show an emergent length scale, attributed to the nitrogen–nitrogen spatial correlations, that depends on both temperature and the identity of the alkali cation. The corresponding nitrates show a more subtle effect in the nitrogen–nitrogen correlations. As a result, the nature of this N–N length-scale appears different for the respective nitrites and nitrates.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

The structure of liquid alkali nitrates and nitrites

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掲載誌

Physical Chemistry Chemical Physics

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