How polyelectrolytes in the presence of various additives assemble at an oil-water interface is important to a variety of applications. While experiments using surface spectroscopy are making significant inroads into understanding these complex systems, it is increasingly clear theoretical calculations are required to develop a full picture. Classical molecular dynamics with a polarizable force field is used to investigate changes in structure for two diastereomers (isotactic and syndiotactic) of a methacrylic acid polymer (PMA) in the presence of different additives. Additionally, vibrational sum-frequency spectra are calculated to determine what spectral changes accompany changes in structure for future comparison with experiment. The computational spectra are determined using the conformations and orientations from the molecular dynamics calculations and vibrational and response properties from density functional calculations. The calculated spectra provide a direct link to experimental measurements helping to show the accuracy of the calculated behavior.

Understanding polyelectrolyte assembly at oil-water interfaces: Challenges and progress in combining computation and surface spectroscopy

248th National Meeting (2014)

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