Publikation: Forskning - peer review › Tidsskriftartikel
We show that for any liquid or solid with strong correlation between its NVT virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density, T = f(s)h(ρ). This implies that (1) the system's isomorphs (curves in the phase diagram of invariant structure and dynamics) are described by h(ρ)/T = Const., (2) the density-scaling exponent is a function of density only, and (3) a Grüneisen-type equation of state applies for the configurational degrees of freedom. For strongly correlating atomic systems one has h(ρ) = ∑nCnρn/3 in which the only non-zero terms are those appearing in the pair potential expanded as v(r) = ∑nvnr−n. Molecular dynamics simulations of Lennard-Jones type systems confirm the theory.
|Tidsskrift||Journal of Chemical Physics|
|Sider||061102-1 - 061102-4|