title: Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2.
abstract: The strong desire for the wide use of carbon dioxide as an environmentally benign process solvent has spurred a large number of attempts to improve its solubility characteristics. Pioneering experimental work by Beckman and co-workers has pointed to carbonate ether copolymers as promising candidates for nonfluorous surfactants. It is demonstrated here that Gibbs ensemble Monte Carlo simulations (using configurational-bias and double-bridging strategies and the transferable potentials for phase equilibria force field) can be employed to accurately predict the phase equilibria of a carbonate ether copolymer with CO2. The simulations indicate that the greater accessibility of the carbonyl oxygen plays a major role for the CO2-philicity of this copolymer surfactant.
authors.affiliation: School of Chemical Engineering, National Technical University of Athens, Athens 15780, Greece. collin.wick@pnl.gov
authors.forename: Collin D
authors.initials: CD
authors.lastname: Wick
authors.forename: J Ilja
authors.initials: JI
authors.lastname: Siepmann
authors.forename: Doros N
authors.initials: DN
authors.lastname: Theodorou