title: Solid phases of cyclopentane: combined experimental and simulation study.
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.
authors.affiliation: Davy Faraday Research Laboratory (DFRL), Kathleen Lonsdale Building, Gower Street, WC1E 6BT London, United Kingdom. a.torrisi@ucl.ac.uk
authors.forename: Antonio
authors.initials: A
authors.lastname: Torrisi
authors.forename: Charlotte K
authors.initials: CK
authors.lastname: Leech
authors.forename: Kenneth
authors.initials: K
authors.lastname: Shankland
authors.forename: William I F
authors.initials: WI
authors.lastname: David
authors.forename: Richard M
authors.initials: RM
authors.lastname: Ibberson
authors.forename: Jordi
authors.initials: J
authors.lastname: Benet-Buchholz
authors.forename: Roland
authors.initials: R
authors.lastname: Boese
authors.forename: Maurice
authors.initials: M
authors.lastname: Leslie
authors.forename: C Richard A
authors.initials: CR
authors.lastname: Catlow
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Price