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Solid phases of cyclopentane: combined experimental and simulation study

Torrisi, 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

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To link to this item DOI: 10.1021/jp710017y

Abstract/Summary

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.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11671
Uncontrolled Keywords:MOLECULAR-DYNAMICS SIMULATION, PLASTIC-CRYSTALLINE PHASE, DISTRIBUTED MULTIPOLE, COMPUTER-SIMULATION, CARBON TETRABROMIDE, SULFUR-HEXAFLUORIDE, DIFFUSE-SCATTERING, DISORDERED PHASE, HEAT-CAPACITY, MONTE-CARLO SIMULATIONS, ROTATING-DISK ELECTRODE

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