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We present an application of Wertheim's Thermodynamic Perturbation Theory(TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jonesmonomers. We use both the Reference Hyper-Netted-Chain (RHNC) and MeanSpherical approximation (MSA) integral equation theories to describe theproperties of the reference fluid. The equation of state, the densitydependence of the excess chemical potential, and the critical points of theliquid--vapor transition are compared with simulation results and goodagreement is found. The RHNC version is somewhat more accurate, while the MSAversion has the advantage of being almost analytic. We analyze the scalingbehavior of the critical point of chain fluids according to TPT1 and find it toreproduce the mean field exponents: The critical monomer density is predictedto vanish as $n^{-1/2}$ upon increasing the chain length $n$ while the criticaltemperature is predicted to reach an asymptotic finite temperature that isattained as $n^{-1/2}$. The predicted asymptotic finite critical temperatureobtained from the RHNC and MSA versions of TPT1 is found to be in goodagreement with the $\Theta$ point of our polymer model as obtained from thetemperature dependence of the single chain conformations.Comment: to appear in J.Chem.Phy

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim’s thermodynamic perturbation theory and computer simulations