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SCIGRESS - Case Studies - Predicting Polymer Stability

ARCO Chemical Company

Calculations done using CAChe

By calculating reactivity indices with Scigress Explorer (CAChe), ARCO Chemical Co. was able to show that its new polyester coating was just as resistant to radical attack as the competitor's more expensive polyester. In Scigress Explorer (CAChe), susceptibility to radical, electrophilic, or nucleophilic attack can be tabulated quantitatively by atom or, displayed graphically on the van der Waals surface of the molecule, as shown below. The Fukui indices indicating susceptibility to radical attack for ARCO's polyester were in agreement with the accelerated weathering tests and helped disprove the competitor's claims that the cheaper polyester would degrade faster in sunlight.

Surface coloring indicates that the susceptibility to radical attack is virtually identical for ARCO's methylpropane diol-based polyester (top) and the competitor's more expensive neopentyl diol-based polyester (bottom).