(561a) Liquid Mixtures Freezing at Room Temperature: More Insights into Crystallization and Applications of Poly(trimethylene glycol)/Water Mixtures

Keith, J. A., University of Pittsburgh
Koronaios, P., University of Pittsburgh
Saravanan, K., University of Pittsburgh
Morganstein, B., University of Pittsburgh
Velankar, S., University of Pittsburgh
Enick, R., University of Pittsburgh

We give new details into experimental and computational investigations of the unexpected phase behavior in water:poly(trimethlyeneglycol) (i.e. poly(1,3-propane diol) mixtures that freeze at room temperature. Thermodynamic energies calculated from first principles quantum mechanics show the stability of crystalline phases in agreement with observation. Phase diagrams of poly(trimethylene glycol) and water are derived using liquid-liquid cloud point data, melting point data, and interpretations from NMR experiments. The use of state of the art genetic algorithm codes for polymer crystal predictions was found to be crucial for synergies between theory and experiment. Results from studies on possible applications for these inexpensive and non-toxic self-assembled materials will be discussed.