Solid Phases of Cyclopentane: Combined Experimental and Simulation Study

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• 作者：Antonio Torrisi ; Charlotte K. Leech ; Kenneth Shankland ; William I. F. David ; Richard M. Ibberson ; Jordi Benet-Buchholz ; Roland Boese ; Maurice Leslie ; C. Richard A. Catlow ; Sarah L. Price
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：March 27, 2008
• 年：2008
• 卷：112
• 期：12
• 页码：3746 - 3758
• 全文大小：692K
• 年卷期：v.112,no.12(March 27, 2008)
• ISSN：1520-5207

文摘

The phase diagram of cyclopentane has been studied by powder neutron diffraction, providing diffractionpatterns for phases I, II, and III, over a range of temperatures and pressures. The putative phase IV was notobserved. The structure of the ordered phase III has been solved by single-crystal diffraction. Computationalmodeling reveals that there are many equienergetic ordered structures for cyclopentane within a small energyrange. Molecular dynamics simulations reproduce the structures and diffraction patterns for phases I and IIIand also show an intermediate disordered phase, which is used to interpret phase II.