An improved representation for the high‐density structure of Lennard‐Jones systems: From liquid toward glass

摘要: We show that a modified hypernetted‐chain (MHNC) integral equation with properly chosen hard sphere bridge function can yield an excellent representation for the high‐density structure and thermodynamics of monatomic Lennard‐Jones (LJ) systems, continuously from fluid to supercooled liquid glassy states. In particular, theory is able reproduce gradual development second peak splitting in radial distribution function. The LJ approximated calculated through slight modification formula due Malijevsky Labik (ML). To select equivalent diameter d, several methods are tested. First, criterion proposed by Rosenfeld Blum and, second, best fit structural thermodynamic simulation data; finally, empirical parametrization d as density temperature. For stable states predictions MHNC‐ML successfully compared wide set results literature. comparison made molecular dynamics isochoric quench, which we have performed.