Solid phases of cyclopentane: combined experimental and simulation studyTorrisi, A., Leech, C.K., Shankland, K., David, W.I.F., Ibberson, R.M., Benet-Buchholz, J., Boese, R., Leslie, M., Catlow, C.R.A. and Price, S.L. (2008) Solid phases of cyclopentane: combined experimental and simulation study. Journal of Physical Chemistry, 112 (12). pp. 3746-3758. ISSN 1520-6106 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1021/jp710017y Abstract/SummaryThe 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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