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

A. P. MALANOSKI, C. VEGA, P. A. MONSON
2000 Molecular Physics  
Solid phase properties for hard sphere chain molecular models of n-alkanes are calculated using the cell theory, and a numerical method for implementation of cell theory for chain molecules is described. Good agreement with Monte Carlo simulations for solid phase properties is obtained from the theory. By using cell theory for the solid phase and an equation of state for the¯uid phase, solid± phase equilibrium can be calculated. The predictions are in quite good agreement with Monte Carlo
more » ... h Monte Carlo simulation results. Cell theory is used to assess the impact of an approximate treatment used in earlier work for the e ect of the temperature dependence of the molecular¯exibility upon the solid phase properties of a hard chain model with a realistic torsional potential.
doi:10.1080/00268970009483301 fatcat:piiybgyy45g45fe6yy4xekj7ae