Article
Application of a Molecular Simulation Technique for Prediction of Phase-Separated Structures of Semirigrid Model Polyurethanes
Macromolecules
(1994)
Abstract
A combination of a molecular simulation method and the Monte Carlo method has been
succe88fully utilizedto calculate phase diagrams of model polyurethanes. In our model, the entropic contribution
of the Flory-Huggins expression has been modified to incorporate the contribution arising from orientation
of hard segments. The constraint associated with chain rigidity of hard segments has been explicitly considered.
In addition, the interaction term has been modified to include the relative packing of hard segments. Phase
diagrams of various MDI-PPG model polyurethanes have thus been predicted utihhg these modifications.
The effecta of soft- and hard-segment lengths have been considered and the actual degree of phase separation
calculated. Our predictions have been compared to experimental values. Additionally, the contribution of
hydrogen bonding to the miscibility behavior of hard and soft segments needs to be reevaluated.
Keywords
- Molecular Simulation Technique,
- Prediction,
- Phase-Separated,
- Semirigid Model,
- Polyurethanes
Disciplines
Publication Date
1994
Citation Information
William MacKnight, Hun-Jan Tao, Cun F. Fan and Shaw L. Hsu. "Application of a Molecular Simulation Technique for Prediction of Phase-Separated Structures of Semirigrid Model Polyurethanes" Macromolecules Vol. 27 (1994) p. 1720 - 1728 Available at: http://works.bepress.com/william_macknight/272/