An application of cell theory to molecular models of n-alkane solids

Solid phase properties for hard sphere chain molecular models of n-alkanes are calculated using the cell theory, and a numerical method for implementa tion of cell theory for chain molecules is described. Good agreement with M onte Carlo simulations for solid phase properties is obtained from the theo ry. By using cell theory for the solid phase and an equation of state for t he fluid phase, solid-phase equilibrium can be calculated. The predictions are in quite good agreement with Monte Carlo simulation results. Cell theor y is used to assess the impact of an approximate treatment used in earlier work for the effect of the temperature dependence of the molecular flexibil ity upon the solid phase properties of a hard chain model with a realistic torsional potential.