Solid phases of cyclopentane: combined experimental and simulation study |
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Authors: | Torrisi Antonio Leech Charlotte K Shankland Kenneth David William I F Ibberson Richard M Benet-Buchholz Jordi Boese Roland Leslie Maurice Catlow C Richard A Price Sarah L |
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Institution: | Davy Faraday Research Laboratory (DFRL), Kathleen Lonsdale Building, Gower Street, WC1E 6BT London, United Kingdom. a.torrisi@ucl.ac.uk |
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Abstract: | The phase diagram of cyclopentane has been studied by powder neutron diffraction, providing diffraction patterns for phases I, II, and III, over a range of temperatures and pressures. The putative phase IV was not observed. The structure of the ordered phase III has been solved by single-crystal diffraction. Computational modeling reveals that there are many equienergetic ordered structures for cyclopentane within a small energy range. Molecular dynamics simulations reproduce the structures and diffraction patterns for phases I and III and also show an intermediate disordered phase, which is used to interpret phase II. |
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