Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone:4,4′-bipyridine

We report the preparation of a co-crystal formed between the energetic molecule 3-nitro-1,2,4-triazol-5-one (NTO) and 4,4′-bipyridine (BIPY), that has been structurally characterised by high-pressure single crystal and neutron powder diffraction data up to 5.93 GPa. No phase transitions or proton transfer were observed up to this pressure. At higher pressures the crystal quality degraded and the X-ray diffraction patterns showed severe twinning, with the appearance of multiple crystalline domains. Computational modelling indicates that the colour changes observed on application of pressure can be attributed to compression of the unit cell that cause heightened band dispersion and band gap narrowing that coincides with a shortening of the BIPY π⋯π stacking distance. Modelling also suggests that the application of pressure induces proton migration along an N-H⋯N intermolecular hydrogen bond. Impact-sensitivity measurements show that the co-crystal is less sensitive to initiation than NTO, whereas computational modelling suggests that the impact sensitivities of NTO and the co-crystal are broadly similar.</p

Regularity of Cauchy horizons in S2xS1 Gowdy spacetimes

We study general S2xS1 Gowdy models with a regular past Cauchy horizon and prove that a second (future) Cauchy horizon exists, provided that a particular conserved quantity $J$ is not zero. We derive an explicit expression for the metric form on the future Cauchy horizon in terms of the initial data on the past horizon and conclude the universal relation A\p A\f=(8\pi J)^2 where A\p and A\f are the areas of past and future Cauchy horizon respectively.Comment: 17 pages, 1 figur

Rapid continuous antisolvent crystallization of multi-component systems

This paper describes the application of a novel antisolvent crystallization approach to rapid production of tunable solid solutions of hydrophobic amino acids, comprising L-leucine, L-isoleucine and L-valine. The antisolvent approach provides an alternative to other crystallization routes, e.g., ball-milling, liquid-assisted grinding and slurry methods, to achieve required multi-component solid phases. We report new crystal structures of L-leucine:L-isoleucine and L-leucine:L-valine, and confirm a recent report on a new form of L-isoleucine:L-valine. We used these multi-component complexes as a test set of materials to demonstrate translation of small scale batch antisolvent crystallization to a continuous production process

A922 Sequential measurement of 1 hour creatinine clearance (1-CRCL) in critically ill patients at risk of acute kidney injury (AKI)

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