ACTIVITY-COEFFICIENTS IN NEARLY ATHERMAL MODEL POLYMER/SOLVENT SYSTEMS

SHENG, YJ; PANAGIOTOPOULOS, AZ; TASSIOS, DP

dc.contributor.author	SHENG, YJ	en
dc.contributor.author	PANAGIOTOPOULOS, AZ	en
dc.contributor.author	TASSIOS, DP	en
dc.date.accessioned	2014-03-01T01:10:47Z
dc.date.available	2014-03-01T01:10:47Z
dc.date.issued	1995	en
dc.identifier.issn	0001-1541	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/11443
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	MONTE-CARLO SIMULATIONS	en
dc.subject.other	PHASE-EQUILIBRIA	en
dc.subject.other	CHAIN MOLECULES	en
dc.subject.other	CHEMICAL-POTENTIALS	en
dc.subject.other	SOLVENT ACTIVITIES	en
dc.subject.other	POLYMERIC SYSTEMS	en
dc.subject.other	NORMAL-HEXANE	en
dc.subject.other	PREDICTION	en
dc.subject.other	UNIFAC	en
dc.subject.other	EQUATION	en
dc.title	ACTIVITY-COEFFICIENTS IN NEARLY ATHERMAL MODEL POLYMER/SOLVENT SYSTEMS	en
heal.type	journalArticle	en
heal.identifier.primary	10.1002/aic.690411014	en
heal.identifier.secondary	http://dx.doi.org/10.1002/aic.690411014	en
heal.language	English	en
heal.publicationDate	1995	en
heal.abstract	Constant pressure Monte Carlo simulations were performed to study the activity coefficients of bead-spring polymers dissolved in a monomeric solvent. Activity coefficients were obtained for binary mixtures of monomer and 20-mer for compositions ranging from pure 20-mer to pure solvent, using the chain increment method to obtain the chemical potentials of long-chain solute and monomeric solvent Infinite dilution activity coefficients were also calculated for polymeric solutes in monomeric solvents and monomeric solutes in polymeric solvents solutions with chain length up to 60. Such detailed information on activity coefficients in polymer/soluent systems with large size differences had not been available previously from simulation or experiment. Several engineering models were tested for their ability-to predict the activity coefficients in these nearly athermal systems. Results indicate that simple free-volume models can provide us with qualitatively accurate predictions for both shell-chain solvent and long-chain solutes, provided that the functional form of the free-volume dependence is chosen appropriately.	en
heal.publisher	AMER INST CHEMICAL ENGINEERS	en
heal.journalName	AICHE JOURNAL	en
dc.identifier.doi	10.1002/aic.690411014	en
dc.identifier.isi	ISI:A1995RY08000013	en
dc.identifier.volume	41	en
dc.identifier.issue	10	en
dc.identifier.spage	2306	en
dc.identifier.epage	2313	en