Perturbation Theories for the Thermodynamic Properties of Fluids and Solids

Perturbation Theories for Molecular Fluids 255

n-alkanes with the volume and excluded volume of each conformer determined

from an analytical algorithm developed by Dodd and Theodorou (1991). The results

obtained for the virial coefficients B

2

to B

5

and the EOS were also in quite good

agreement with the simulation data, although the predictions for the latter quan-

tity for the longer chains were slightly less accurate than those achieved with

the MTPT1 approximation. MacDowell et al. (2001) applied the MTPT1 Equa-

tion 8.128, with α determined either from Equation 8.23, with B

∗

2

numerically

calculated, or from Equation 8.127, by replacing n with n

eff

as determined from

the AB criterion, to hard models of branched alkanes consisting in isomers of

n-hexane, ...