Onsager crosses are particles formed by rigidly connecting three perpendicular, elongated rods of length L and diameter D . We have investigated the behaviour of the virial coe cients of Onsager crosses as a function of the aspect ratio L /D of the rods. The interest in these particles stems from the fact that they should exhibit a cubatic liquid crystalline phase in the limit (L /D ) ® ¥ . It...

The asymptotic expansion method is extended by using currently available accurate values for the first ten virial coefficients for hard sphere fluids. It is then used to yield an equation of state for hard sphere fluids, which accurately represents the currently accepted values for the first sixteen virial coefficients and compressibility factor data in both the stable and the metastable region...

In this paper we give a method for constructing systematically all simple 2-connected graphs with n vertices from the set of simple 2-connected graphs with n-1 vertices, by means of two operations: subdivision of an edge and addition of a vertex. The motivation of our study comes from the theory of non-ideal gases and, more specifically, from the virial equation of state. It is a known result o...

a second virial coefficient correlation suitable for two different temperatures ranges, (t*)-2£180 and (t*)-2>180, where t* is rt/dhvap is presented. the equation of state can be calculated for different, complicated non-polar, and slightly polar liquid mixtures at any temperature over the range from ttp to tc and up to high pressures. the latent heat of vaporization and density at the triple p...

We report second and third virial coefficients for the system CO2-H2O, calculated via cluster integrals using quantitative molecular models taken from the literature. Considered models include (1) fits to highly accurate ab initio calculations of the potential energy surfaces, and (2) semi-empirical Gaussian Charge Polarizable Models (GCPM). Three-body effects are found to be essential for obta...

We present virial coefficients of up to fifth order computed by Mayer-sampling Monte Carlo for several truncated-and-shifted Lennard–Jones potentials. We employ these coefficients within the virial equation of state to compute vapor-branch spinodals and critical points for each potential considered. We find that truncation distances of 5.0σ and higher yield values in significantly better agreem...

We apply isothermal-isobaric Monte Carlo molecular simulation to measure the vapor-phase fugacity coefficients and equation of state of three fixed-charge models of water: SPC/E, MSPC/E, and TIP3P. State conditions correspond to the experimental vapor-liquid saturation pressures for temperatures between 292.65 and 386.85 K. The results are compared to the experimental data for water vapor. We a...

We study the virial expansion of mixtures of countably many different types of particles. The main tool is the Lagrange–Good inversion formula, which has other applications such as counting coloured trees or studying probability generating functions in multi-type branching processes. We prove that the virial expansion converges absolutely in a domain of small densities. In addition, we establis...

Experimental Investigations into Interactions and Collective Behavior in Protein/Polymer Mixtures and Granular Rods A dissertation presented to the Faculty of the Graduate School of Arts and Sciences of Brandeis University, Waltham, Massachusetts by Joshua David Bloustine Interactions and collective behavior are studied for two examples of protein/polymer mixtures and for dynamic and static ens...