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Crystals 2019, 9(2), 84; https://doi.org/10.3390/cryst9020084

Computational Study on Homogeneous Melting of Benzene Phase I

1
Institute for Fiber Engineering, Shinshu University, Ueda, Nagano 386-8567, Japan
2
Department of Chemistry and Materials, Faculty of Textile Science and Technology, Ueda, Nagano 386-8567, Japan
Received: 18 January 2019 / Revised: 2 February 2019 / Accepted: 3 February 2019 / Published: 5 February 2019
(This article belongs to the Special Issue Crystal Nucleation Kinetics)
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Abstract

Molecular-dynamics simulations are used for examining the microscopic details of the homogeneous melting of benzene phase I. The equilibrium melting temperatures of our model were initially determined using the direct-coexistence method. Homogeneous melting at a higher temperature is achieved by heating a defect- and surfacefree crystal. The temperature-dependent potential energy and lattice parameters do not indicate a premelting phase even under superheated conditions. Further, statistical analyses using induction times computed from 200 melting trajectories were conducted, denoting that the homogeneous melting of benzene occurs stochastically, and that there is no intermediate transient state between the crystal and liquid phases. Additionally, the critical nucleus size is estimated using the seeding approach, along with the local bond order parameter. We found that the large diffusive motion arising from defect migration or neighbor-molecule swapping is of little importance during nucleation. Instead, the orientational disorder activated using the flipping motion of the benzene plane results in the melting nucleus. View Full-Text
Keywords: benzene; phase transition; melting; homogeneous nucleation; critical nucleus; plastic phase; molecular dynamics benzene; phase transition; melting; homogeneous nucleation; critical nucleus; plastic phase; molecular dynamics
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Mochizuki, K. Computational Study on Homogeneous Melting of Benzene Phase I. Crystals 2019, 9, 84.

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