Three representations of the angle‐dependent intermolecular interactions of nonspherical molecules are compared with one another and with experimental data for nitrogen, carbon dioxide and benzene. The models are the atomic, Kihara core, and overlap. The effect of including quadrupolar terms in the potential functions is also considered. It is found that the theoretical virial coefficients are not greatly altered when the quadrupole terms are added, at least at the temperatures corresponding to the experimental ranges for the molecules chosen. However, the theoretical solid state heat of sublimation and, to a lesser extent, the crystal lattice parameter, do change significantly. Satisfactory fits to the experimental second virial coefficients and the solid state data were obtained by varying e, σ, the well‐depth, and range parameters, while fixing the other constants appearing in the models (such as the parameter specifying the nonsphericity) at reasonable values. Quantities of interest, including the equ...

Intermolecular potential models for anisotropic molecules, with applications to N2, CO2, and benzene

Vapor-flow calorimetry of benzene☆

Heat transfer—A review of 1969 literature

Residual helmholtz energies of liquid benzene between 300 and 465 K and up to 60 MPa

In this work we assess a recently published anisotropic potential for polycyclic aromatic hydrocarbon (PAH) molecules (J. Chem. Theory Comput.2010, 6, 683–695). Comparison to recent high-level symmetry-adapted perturbation theory based on density functional theory (SAPT(DFT)) results for coronene (C24H12) demonstrate the transferability of the potential while highlighting some limitations with simple point charge descriptions of the electrostatic interaction. The potential is also shown to reproduce second virial coefficients of benzene (C6H6) with high accuracy, and this is enhanced by using a distributed multipole model for the electrostatic interaction. The graphene dimer interaction energy and the exfoliation energy of graphite have been estimated by extrapolation of PAH interaction energies. The contribution of nonlocal fluctuations in the π electron density in graphite have also been estimated which increases the exfoliation energy by 3.0 meV atom–1 to 47.6 meV atom–1, which compares well to recent ...

Assessing the Polycyclic Aromatic Hydrocarbon Anisotropic Potential with Application to the Exfoliation Energy of Graphite

A vapour-flow calorimeter fitted with an adjustable throttle. The isothermal Joule-Thomson coefficient of benzene. The temperture-dependence of the second virial coefficient of benzene

M.L. McGlashan

Papers

A vapour-flow calorimeter fitted with an adjustable throttle. The isothermal Joule-Thomson coefficient of benzene. The temperture-dependence of the second virial coefficient of benzene