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Application Of A Molecular Simulation Technique For Prediction Of Phase-Separated Structures Of Semirigrid Model Polyurethanes, William Macknight, Hun-Jan Tao, Cun F. Fan, Shaw L. Hsu
Application Of A Molecular Simulation Technique For Prediction Of Phase-Separated Structures Of Semirigrid Model Polyurethanes, William Macknight, Hun-Jan Tao, Cun F. Fan, Shaw L. Hsu
William MacKnight
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 …