Prediction of infinite dilution benzene solubility in linear polyethylene melts via the direct particle deletion method

De Angelis, MG; Boulougouris, GC; Theodorou, DN

dc.contributor.author	De Angelis, MG	en
dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:34:20Z
dc.date.available	2014-03-01T01:34:20Z
dc.date.issued	2010	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20703
dc.subject	Polyethylene	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Accessible volume	en
dc.subject.other	Benzene molecules	en
dc.subject.other	Deletion methods	en
dc.subject.other	Excess chemical potentials	en
dc.subject.other	Experimental data	en
dc.subject.other	Hard spheres	en
dc.subject.other	Infinite dilution	en
dc.subject.other	Law constants	en
dc.subject.other	Linear polyethylene	en
dc.subject.other	Molecular models	en
dc.subject.other	MONTE CARLO	en
dc.subject.other	Monte Carlo Simulation	en
dc.subject.other	Optimal ranges	en
dc.subject.other	Polymer systems	en
dc.subject.other	Polymeric phase	en
dc.subject.other	Solute molecules	en
dc.subject.other	Temperature range	en
dc.subject.other	Thermodynamic quantities	en
dc.subject.other	United atoms	en
dc.subject.other	Benzene	en
dc.subject.other	Computer simulation	en
dc.subject.other	Equations of state	en
dc.subject.other	Polymers	en
dc.subject.other	Solubility	en
dc.subject.other	Spheres	en
dc.subject.other	Thermoplastics	en
dc.subject.other	Monte Carlo methods	en
dc.title	Prediction of infinite dilution benzene solubility in linear polyethylene melts via the direct particle deletion method	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp910132j	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp910132j	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	The solubility of benzene in linear polyethylene melts was estimated via Monte Carlo simulations using a united-atom molecular model at temperatures between 373 and 573 K, in the infinite dilution limit. The excess chemical potential of the solute was evaluated with the direct particle deletion (DPD) method, whose rigorous derivation is presented here in detail: in this scheme, the benzene molecule united atoms are converted to hard spheres and then removed from the polymer system. The simulations were carried out in the N 1N2PT ensemble using advanced Monte Carlo moves to equilibrate the polymeric phase. The evaluation of the accessible volume fraction for the hard sphere solute molecule required by the DPD method was performed analytically. The effect of the value of the arbitrary hard sphere diameter, d, on the computed thermodynamic quantities was determined, allowing us to establish an optimal range for the system considered. The values of Henrys law constant are in good agreement with experimental data from the literature in the temperature range considered and are comparable to those obtained with the lattice fluid and PC(SAFT) equations of state for the same system. © 2010 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp910132j	en
dc.identifier.isi	ISI:000277499700002	en
dc.identifier.volume	114	en
dc.identifier.issue	19	en
dc.identifier.spage	6233	en
dc.identifier.epage	6246	en