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