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arXiv · 1707.00090

Cluster sizes in a classical Lennard-Jones chain

G. R. Lee-Dadswell·Nicholas Barrett·Michael Power
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Abstract

The definitions of breaks and clusters in a one-dimensional chain in equilibrium are discussed. Analytical expressions are obtained for the expected cluster length, $\langle K \rangle$, as a function of temperature and pressure in a one-dimensional Lennard-Jones chain. These expressions are compared with results from molecular dynamics simulations. It is found that $\langle K \rangle$ increases exponentially with $\beta = 1/k_BT$ and with pressure, $P$ in agreement with previous results in the literature. A method is illustrated for using $\langle K \rangle (\beta, P)$ to generate a "phase diagram" for the Lennard-Jones chain. Some implications for the study of heat transport in Lennard-Jones chains are discussed.

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G. R. Lee-Dadswell, Nicholas Barrett, Michael Power. 2017-07-01. Cluster sizes in a classical Lennard-Jones chain. https://doi.org/10.1103/physreve.96.032144

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