New and interesting prepolymers based on the molecular dynamics computer simulation of binary systems to be utilized in the clean-up technologies of off-shore oil spills

摘要

New emerging technologies for the clean-up of off-shore oil spills have been reported. Several research groups are currently working on various ways to develop new urethane prepolymers that will foam upon contact with water and encapsulate the oil droplets within the foam cells. In this study, PU prepolymer blends that are hydrophobic in nature have been selected and modeled as possible candidates for this technology. The purpose of this study is to predict using various computational chemistry techniques the hydrophobicity of the selected prepolymers. The more hydrophobic the prepolymer, the more encapsulation of the oil droplets within the foam cells during the foaming process is expected to be. This should allow the sea area to be restored to its original state without harming its surrounding habitat or inhabitants. In order to elect the best candidates for this type of application, organic substrate candidates of various R groups, various diols of different types and lengths, and various hard block sequence length distribution have been modeled in order to evaluate their miscibility with hydrocarbon oil. Prepolymer structures of optimum miscibility with oil and immiscibility with water identified as possible chemical designs and prototypes for this type of application were synthesized in the lab and analyzed. The prepolymers were all analyzed using FTIR and NMR spectroscopic techniques in order to validate the results of the modeling investigation.