The name is absent

Contents

Abstract ii

Acknowledgements iv

Table of Contents v

List of Figures viii

List of Tables xi

1 Introduction 1

1.1 Motivation................................. 2

1.1.1 Molecular modeling of the thermodynamics and phase behavior
of bulk polymer systems..................... 4

1.1.2 Molecular modeling of the microstructure and thermodynamics
of inhomogeneous polymers ................... 14

1.2 Basis: Wertheim’s first order thermodynamic perturbation theory for

associating fluids............................. 22

1.3 Scopeofthiswork ............................ 28

2 SAFT-D: a new equation of state for polymers based on SAFT 32

2.1 Introduction................................ 32

2.2 SAFT-D equation of state........................ 37

2.2.1 Chain term............................ 38

2.2.2 Dispersion term.......................... 44

2.3 Results and discussion.......................... 48

2.3.1 Pure components......................... 48

2.3.2 Mixtures.............. 53

2.3.3 Polymer systems.......... 55

2.4 Conclusions................................ 60

3 Brief background on density functional theories based on TPTl 62

3.1 Formalism of a density functional theory........... 62

3.2 Chandler, McCoy and Singer....................... 65