Excess volume of homonuclear diatomic mixtures

Abstract

A new fast and robust numerical method of solving the Ornstein-Zernike integral equation is described and tested on the binary mixture of hard diatomic molecules. The method combines direct iterations and the Newton-GMRES algorithm. Excess volumes of a mixture of hard homonuclear dumbbells with reduced elongations L* = 0.3 and 0.6 are calculated and compared to computer simulations and several equations of state including the virial expansion up to B5. © 2005 Elsevier B.V. All rights reserved.