Phase change of polycyclic aromatic hydrocarbon clusters by mass addition

Dongping Chen; Tim S. Totton; Jethro Akroyd; Sebastian Mosbach; Markus Kraft

doi:10.1016/j.carbon.2014.04.089

Phase change of polycyclic aromatic hydrocarbon clusters by mass addition

Dongping Chen, Tim S. Totton, Jethro Akroyd, Sebastian Mosbach, Markus Kraft^*

^*Corresponding author for this work

University of Cambridge

Research output: Contribution to journal › Article › peer-review

32 Citations (Scopus)

Abstract

We report the first numerical evidence of the phase change of polycyclic aromatic hydrocarbon (PAH) clusters induced by mass addition using molecular dynamics (MD) simulations. We find that an irregular spherical coronene ₅₀ cluster in the liquid phase is transformed to a columnar particle in the solid phase by coalescing with an identical cluster at 455 K. The evolution of the intermolecular energy and the Lindemann Index are used to monitor the phase change process. The physical reason behind this transformation is the size-dependence of the melting point. We hypothesise that this transformation is a possible mechanism explaining the transition from liquid-phase coalescence to solid-phase fractal growth of soot particles.

Original language	English
Pages (from-to)	25-35
Number of pages	11
Journal	Carbon
Volume	77
DOIs	https://doi.org/10.1016/j.carbon.2014.04.089
Publication status	Published - Oct 2014
Externally published	Yes

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10.1016/j.carbon.2014.04.089

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title = "Phase change of polycyclic aromatic hydrocarbon clusters by mass addition",

abstract = "We report the first numerical evidence of the phase change of polycyclic aromatic hydrocarbon (PAH) clusters induced by mass addition using molecular dynamics (MD) simulations. We find that an irregular spherical coronene 50 cluster in the liquid phase is transformed to a columnar particle in the solid phase by coalescing with an identical cluster at 455 K. The evolution of the intermolecular energy and the Lindemann Index are used to monitor the phase change process. The physical reason behind this transformation is the size-dependence of the melting point. We hypothesise that this transformation is a possible mechanism explaining the transition from liquid-phase coalescence to solid-phase fractal growth of soot particles.",

author = "Dongping Chen and Totton, {Tim S.} and Jethro Akroyd and Sebastian Mosbach and Markus Kraft",

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AU - Chen, Dongping

AU - Totton, Tim S.

AU - Akroyd, Jethro

AU - Mosbach, Sebastian

AU - Kraft, Markus

PY - 2014/10

Y1 - 2014/10

N2 - We report the first numerical evidence of the phase change of polycyclic aromatic hydrocarbon (PAH) clusters induced by mass addition using molecular dynamics (MD) simulations. We find that an irregular spherical coronene 50 cluster in the liquid phase is transformed to a columnar particle in the solid phase by coalescing with an identical cluster at 455 K. The evolution of the intermolecular energy and the Lindemann Index are used to monitor the phase change process. The physical reason behind this transformation is the size-dependence of the melting point. We hypothesise that this transformation is a possible mechanism explaining the transition from liquid-phase coalescence to solid-phase fractal growth of soot particles.

AB - We report the first numerical evidence of the phase change of polycyclic aromatic hydrocarbon (PAH) clusters induced by mass addition using molecular dynamics (MD) simulations. We find that an irregular spherical coronene 50 cluster in the liquid phase is transformed to a columnar particle in the solid phase by coalescing with an identical cluster at 455 K. The evolution of the intermolecular energy and the Lindemann Index are used to monitor the phase change process. The physical reason behind this transformation is the size-dependence of the melting point. We hypothesise that this transformation is a possible mechanism explaining the transition from liquid-phase coalescence to solid-phase fractal growth of soot particles.

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SN - 0008-6223

VL - 77

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JF - Carbon

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Phase change of polycyclic aromatic hydrocarbon clusters by mass addition

Abstract

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