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Solid phases of cyclopentane: combined experimental and simulation study.

Antonio Torrisi1, Charlotte K Leech, Kenneth Shankland

  • 1Davy Faraday Research Laboratory (DFRL), Kathleen Lonsdale Building, Gower Street, WC1E 6BT London, United Kingdom. a.torrisi@ucl.ac.uk

The Journal of Physical Chemistry. B
|March 6, 2008
PubMed
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Powder neutron diffraction revealed the phase diagram of cyclopentane, detailing structures for phases I, II, and III. Computational modeling and simulations further elucidated these phases and their transitions.

Area of Science:

  • Solid-state chemistry
  • Materials science
  • Crystallography

Background:

  • Understanding the phase diagram of molecular solids like cyclopentane is crucial for predicting their behavior under varying conditions.
  • Cyclopentane exhibits complex phase behavior, with multiple solid phases reported.
  • Previous studies have provided limited structural information for some cyclopentane phases.

Purpose of the Study:

  • To comprehensively investigate the phase diagram of cyclopentane using advanced diffraction techniques.
  • To determine the crystal structures of cyclopentane phases I, II, and III.
  • To elucidate the molecular ordering and dynamics within these phases through computational modeling.

Main Methods:

  • Powder neutron diffraction was employed to obtain diffraction patterns across a range of temperatures and pressures.

Related Experiment Videos

  • Single-crystal diffraction was utilized to solve the precise crystal structure of the ordered phase III.
  • Computational modeling, including molecular dynamics simulations, was performed to explore energy landscapes and reproduce experimental observations.

    • Main Results:

    • Diffraction patterns for cyclopentane phases I, II, and III were successfully obtained and analyzed.
    • The ordered structure of phase III was determined.
    • Computational modeling identified numerous equienergetic ordered structures and reproduced the experimental diffraction patterns for phases I and III.
    • An intermediate disordered phase was identified through molecular dynamics, providing an interpretation for phase II.

    Conclusions:

    • The study provides a detailed structural understanding of cyclopentane phases I, II, and III.
    • Computational methods are valuable tools for interpreting complex phase behavior and predicting molecular structures.
    • Phase II of cyclopentane is interpreted as an intermediate disordered phase, bridging ordered phases I and III.