Direct configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to determine the vapor-liquid coexistence curves and critical points of three C30H62 isomers: n-triacontane (Tc = 851 K, ρc = 0.202 g cm-3), 11-nonylheneicosane (Tc = 835 K, ρc = 0.208 g cm-3), and 2,6,10,15,19,23-hexamethyltetracosane, also called 'squalane' (Tc = 807 K, ρc = 0.244 g cm-3). The calculations show that the molecular shape can have a substantial influence on the phase diagrams of isomeric alkanes and that, in particular, squalane deviates significantly from the principle of corresponding states.
Bibliographical noteFunding Information:
Financial support from the Petroleum Research Fund, administered by the American Chemical Society (Grant No. 29960-AC9), and through a Camille and Henry Dreyfus New Faculty Award is gratefully acknowledged. Part of the computer resources were provided by the University of Minnesota-IBM Shared Research Project.
- Isomeric alkanes
- Molecular simulation
- Statistical mechanics
- Vapor-liquid equilibria