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Open AccessArticle

Stepwise Homogeneous Melting of Benzene Phase I at High Pressure

by Ravi Mahesta 1 and Kenji Mochizuki 1,2,*
1
Department of Chemistry and Materials, Faculty of Textile Science and Technology, Ueda 386-8567, Japan
2
Institute for Fiber Engineering, Shinshu University, Ueda 386-8567, Japan
*
Author to whom correspondence should be addressed.
Crystals 2019, 9(6), 279; https://doi.org/10.3390/cryst9060279
Received: 26 April 2019 / Revised: 24 May 2019 / Accepted: 27 May 2019 / Published: 28 May 2019
(This article belongs to the Special Issue Pressure-Induced Phase Transformations)
We investigate, using molecular dynamics simulations, the spontaneous homogeneous melting of benzene phase I under a high pressure of 1.0 GPa. We find an apparent stepwise transition via a metastable crystal phase, unlike the direct melting observed at ambient pressure. The transition to the metastable phase is achieved by rotational motions, without the diffusion of the center of mass of benzene. The metastable crystal completely occupies the whole space and maintains its structure for at least several picoseconds, so that the phase seems to have a local free energy minimum. The unit cell is found to be unique—no such crystalline structure has been reported so far. Furthermore, we discuss the influence of pressure control on the melting behavior. View Full-Text
Keywords: benzene phase I; homogeneous melting; Ostwald’s step rule; molecular dynamics simulation; high pressure; metastable phase benzene phase I; homogeneous melting; Ostwald’s step rule; molecular dynamics simulation; high pressure; metastable phase
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MDPI and ACS Style

Mahesta, R.; Mochizuki, K. Stepwise Homogeneous Melting of Benzene Phase I at High Pressure. Crystals 2019, 9, 279.

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