Perturbation Theories for the Thermodynamic Properties of Fluids and Solids

Perturbation Theories for Molecular Fluids 265

the reference system, with the reference EOS and density derivative of the RDF in

Equation 8.82 obtained from simulations in order to avoid errors due to theoretical

approximations. Good agreement was achieved in this way with the simulation data

for the EOS of chains with up to 32 monomers at different temperatures. Using the

WCA reference system instead of simulation data to obtain the density derivative

of the RDF of the reference LJ fluid resulted in poorer accuracy. Johnson (1996)

compared the predictions of the TPT1 and TPT1-D theories for the EOS and the

configurational internal energy of linear flexible LJ chains with N = 200 and flexible

LJ ring chains with n = 3, 8, and 20. For the reference ...