Cluster sizes in a classical Lennard-Jones chain

The definitions of breaks and clusters in a one-dimensional chain in equilibrium are discussed. Analytical expressions are obtained for the expected cluster length, $⟨K⟩$, 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 $\langle K \rangle$increasesexponentiallywith$\beta = 1/k_BT$andwithpressure,$P$ in agreement with previous results in the literature. A method is illustrated for using $⟨K⟩(\beta ,P)$ to generate a “phase diagram” for the Lennard-Jones chain. Some implications for the study of heat transport in Lennard-Jones chains are discussed.