The second virial coefficient of quadrupolar dumbells

Abstract

To study the effect of the shape of molecules on properties of polar fluids, the second pressure virial coefficient, B(T), of quadrupolar hard homonuclear dumbells is investigated both numerically and analytically. Convergence of the expansion of B(T) about the hard dumbell reference is examined and a simple approximate analytic formula is derived which provides a good estimate of B(T) for temperatures higher than the Boyle temperature, TB. Below TB the examined expansion methods break down. Independently of the calculations of B(T), an approximate analytic expression of the average Boltzmann factor of the model considered has been also derived. © 1987 Academia, Publishing House of the Czechoslovak Academy of Sciences.