Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2

Collin D. Wick, J. Ilja Siepmann, Doros N. Theodorou

Research output: Contribution to journalArticle

28 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)12338-12342
Number of pages5
JournalJournal of the American Chemical Society
Volume127
Issue number35
DOIs
StatePublished - Sep 7 2005

Fingerprint Dive into the research topics of 'Microscopic origins for the favorable solvation of carbonate ether copolymers in CO<sub>2</sub>'. Together they form a unique fingerprint.

  • Cite this