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

Wick, CD; Siepmann, JI; Theodorou, DN

dc.contributor.author	Wick, CD	en
dc.contributor.author	Siepmann, JI	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:22:45Z
dc.date.available	2014-03-01T01:22:45Z
dc.date.issued	2005	en
dc.identifier.issn	0002-7863	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16643
dc.subject.classification	Chemistry, Multidisciplinary	en
dc.subject.other	Carbon dioxide	en
dc.subject.other	Carbonates	en
dc.subject.other	Computer simulation	en
dc.subject.other	Copolymers	en
dc.subject.other	Oxygen	en
dc.subject.other	Phase equilibria	en
dc.subject.other	Solubility	en
dc.subject.other	Solvents	en
dc.subject.other	Surface active agents	en
dc.subject.other	Carbonyl	en
dc.subject.other	CO2-philicity	en
dc.subject.other	Configurational bias	en
dc.subject.other	Ethers	en
dc.subject.other	carbon dioxide	en
dc.subject.other	carbonate ether	en
dc.subject.other	carbonic acid	en
dc.subject.other	carbonyl derivative	en
dc.subject.other	copolymer	en
dc.subject.other	ether	en
dc.subject.other	macrogol	en
dc.subject.other	oxygen	en
dc.subject.other	polycarbonate	en
dc.subject.other	solvent	en
dc.subject.other	surfactant	en
dc.subject.other	unclassified drug	en
dc.subject.other	article	en
dc.subject.other	Monte Carlo method	en
dc.subject.other	simulation	en
dc.subject.other	solubility	en
dc.subject.other	solvation	en
dc.title	Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ja0510008	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ja0510008	en
heal.language	English	en
heal.publicationDate	2005	en
heal.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. © 2005 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of the American Chemical Society	en
dc.identifier.doi	10.1021/ja0510008	en
dc.identifier.isi	ISI:000231637100059	en
dc.identifier.volume	127	en
dc.identifier.issue	35	en
dc.identifier.spage	12338	en
dc.identifier.epage	12342	en