NUCLEATION IN N-ALKANES - A DENSITY-FUNCTIONAL APPROACH

A density-functional theory for a polyatomic system is applied to gas- liquid nucleation in n-butane and n-heptane, employing an interaction site model and the rotational isomeric state approximation. Effects of chain length and flexibility on equilibrium properties and nucleation are discussed. It is shown that the n-alkane systems cannot be well a pproximated by a system with the spherically symmetric Lennard-Jones p otential, giving a nucleation rate scaled by the classical rate smalle r by six orders of magnitude. (C) 1998 American Institute of Physics. [S0021-9606(98)50542-9]