TY - JOUR
T1 - Solid phases of cyclopentane
T2 - Combined experimental and simulation study
AU - Torrisi, Antonio
AU - Leech, Charlotte K.
AU - Shankland, Kenneth
AU - David, William I.F.
AU - Ibberson, Richard M.
AU - Benet-Buchholz, Jordi
AU - Boese, Roland
AU - Leslie, Maurice
AU - Richard A Catlow, C.
AU - Price, Sarah L.
PY - 2008/3/27
Y1 - 2008/3/27
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/47149113116
U2 - 10.1021/jp710017y
DO - 10.1021/jp710017y
M3 - Article
AN - SCOPUS:47149113116
SN - 1520-6106
VL - 112
SP - 3746
EP - 3758
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 12
ER -