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ACTIVITY-COEFFICIENTS IN NEARLY ATHERMAL MODEL POLYMER/SOLVENT SYSTEMS

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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


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