A simple intermolecular potential function has been devised to yield good thermodynamic and structural results for liquid acetonitrile The function was tested in Monte Carlo statistical mechanics simulations for the liquid at temperatures of 25°C and 70°C at 1 atm. The average errors in the computed densities and heats of vaporization are 1–2 per cent. The structural results are presented by means of radial distribution functions and dipole-dipole correlation functions, and compared with prior findings. In addition, the importance of the electrostatic interactions in determining the liquid's structure is illustrated by the results of a simulation at 25°C with the partial charges set to zero.

Monte Carlo simulations of liquid acetonitrile with a three-site model

Topological aspects of the effect of temperature and pressure on the thermodynamics of binary mixtures of non-electrolytes

Densities and viscosities for 1,4-dioxane with 1-propanol and 2-propanol mixtures have been measured as a function of mole fraction at atmospheric pressure at (25, 30, 35, and 40) °C. The calculated excess volumes (VE) are positive over the whole range of composition in both systems. The VE data were fitted by means of a Redlich−Kister type equation. Furthermore, McAllister's three-body-interaction model was used to correlate the kinematic viscosities of these systems.

Densities and Viscosities of Binary Mixtures of 1,4-Dioxane with 1-Propanol and 2-Propanol at (25, 30, 35, and 40) °C

Computer simulations of liquid acetonitrile at normal room conditions are reported. Both static and dynamic properties are analysed. Special attention is paid to the dielectric properties. A three-site interaction potential has been derived from ab initio calculations on the gas phase dimer and a comparison with different three-site interaction potentials available in the literature is presented. The suitability of three-site models to reproduce the properties of the real liquid is discussed by comparing computer simulation results with experimental data.

Comparison of Different Three-site Interaction Potentials for Liquid Acetonitrile

Densities and viscosities of binary mixtures of {dimethylsulfoxide + aliphatic lower alkanols (C1–C3)} at temperatures from T = 303.15 K to T = 323.15 K

G. Dharmaraju

Papers

Excess volumes and isentropic compressibilities of acetonitrile +n-propanol, +i-propanol, +n-butanol, +i-butanol, and +cyclohexanol at 303.15 K

Excess volumes of an n-alkanol +nitrobenzene and +chlorobenzene at 303.15 K

Excess volumes of (cyclohexylamine + an alkanol) at 303.15 K

Excess volumes of dimethyl sulfoxide + an alcohol at 303.15 K

Excess volumes of dioxan+n-propanol, +i-propanol, +n-butanol, +i-butanol, +n-pentanol, and +cyclohexanol at 303.15 K☆