Solid phases of cyclopentane: combined experimental and simulation study.
Solid phases of cyclopentane: combined experimental and simulation study.
复制标题
环戊烷的固相：实验与模拟相结合的研究。
DOI：
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发表时间：
2008
影响因子：
3.3
通讯作者：
S. Price
中科院分区：
文献类型：
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作者：
A. Torrisi;Charlotte K. Leech;K. Shankland;W. David;R. Ibberson;J. Benet‐Buchholz;R. Boese;M. Leslie;A. Catlow;S. Price
用粉末中子衍射法研究了环戊烷的相图，提供了在一定温度和压力范围内的I、II和III相的衍射图。没有观察到假定的IV期。用单晶衍射法确定了有序相III的结构。计算模拟表明，在较小的能量范围内，环戊烷存在许多等能有序结构。分子动力学模拟再现了相I和相III的结构和衍射图，还显示了用于解释相II的中间无序相。
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.