On the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range

Abstract

The SAFT-VR equation of state is extended to treat heteronuclear chain fluids, focusing, in particular, on symmetric and asymmetric diblock chains. The chain molecules studied are composed of segments of different size and/or energy of interaction. Both symmetric and asymmetric systems are considered. The theoretical predictions are compared with isothermal–isobaric and Gibbs ensemble Monte Carlo simulation data. Excellent agreement is obtained between the hetero-SAFT-VR predictions and the simulation data, validating the use of the SAFT-VR approach for heteronuclear chains in more realistic models of polymers and small molecules composed of different functional groups.

Keywords:

• SAFT-VR
• Heteronuclear
• Diblock
• Chain fluids
• Simulation

Acknowledgements

The authors gratefully acknowledge the National Science Foundation for supporting this work under grant numbers CTS-0452688 and DMR-0103399. We also thank Pedro Morgado, Felipe Blas and Eduardo Felipe for useful discussions.