Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties for poly(ethylene oxide)

Wick, CD; Theodorou, DN

dc.contributor.author	Wick, CD	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:20:01Z
dc.date.available	2014-03-01T01:20:01Z
dc.date.issued	2004	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/15819
dc.subject	Monte Carlo Simulation	en
dc.subject	Poly Ethylene Oxide	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Computer simulation	en
dc.subject.other	Equations of state	en
dc.subject.other	Microscopic examination	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Phase equilibria	en
dc.subject.other	Polyethylene glycols	en
dc.subject.other	Polymerization	en
dc.subject.other	Thermodynamics	en
dc.subject.other	Monte Carlo algorithms	en
dc.subject.other	Nanoparticle fillers	en
dc.subject.other	Polymer surfactants	en
dc.subject.other	Polyethylene oxides	en
dc.title	Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties for poly(ethylene oxide)	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma049193r	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma049193r	en
heal.language	English	en
heal.publicationDate	2004	en
heal.abstract	Connectivity-altering Monte Carlo simulations have been used to study structure-property relationships of poly(ethylene glycol) (PEG) and poly(ethylene oxide) dimethyl ether (PEODME) using the recently developed transferable potentials for phase equilibria united atom (TraPPE-UA) ether and alkanol force fields. The combination of end-bridging and double-bridging Monte Carlo simulation techniques is shown to do a good job of equilibrating moderate to high molecular weight polymer melts. Results give excellent agreement between experiment and simulation for liquid densities at a variety of temperatures, pressures, and molecular weights. Comparisons are also made with experiment for structural properties, including the structure factor, chain mean squared end-to-end distance, and radius of gyration, showing good agreement with experiment. Moreover, a thorough microscopic analysis is performed on the different end group effects of PEG and PEODME, determining the excluded volume and liquid structure around the end groups, and linking these to their volumetric properties.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma049193r	en
dc.identifier.isi	ISI:000223677600053	en
dc.identifier.volume	37	en
dc.identifier.issue	18	en
dc.identifier.spage	7026	en
dc.identifier.epage	7033	en