title: The effect of the rigidity of perfluoropolyether surfactant on its behavior at the water/supercritical carbon dioxide interface.
abstract: We performed a series of molecular dynamics simulations to study the PFPE (perfluoropolyether) and PE (polyether) surfactant monolayers at the water/supercritical carbon dioxide interface. Molecular differences between fluorocarbon surfactant PFPE and its hydrocarbon analogue PE were analyzed. We observed that values of intramolecular bonded interaction parameters which are related to chain rigidity determine the monolayer surface pressure. We show that "good" and "bad" properties of PFPE/PE surfactants are connected to conformational entropy. These results are consistent with our previous micellar simulations.
authors.affiliation: Department of Chemistry and NSF-STC-Environmentally Responsible Solvents and Processes, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA.
authors.forename: Lanyuan
authors.initials: L
authors.lastname: Lu
authors.forename: Max L
authors.initials: ML
authors.lastname: Berkowitz
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D003198:Computer Simulation; D019277:Entropy; D004987:Ethers / Q000737:chemistry*; D005466:Fluorocarbons / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D011312:Pressure; D013500:Surface Tension; D013501:Surface-Active Agents / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D004987:Ethers; D005466:Fluorocarbons; D013501:Surface-Active Agents; C078113:perfluoropolyether; D014867:Water; D002245:Carbon Dioxide