Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine

Wick, CD; Stubbs, JM; Rai, N; Siepmann, JI

dc.contributor.author	Wick, CD	en
dc.contributor.author	Stubbs, JM	en
dc.contributor.author	Rai, N	en
dc.contributor.author	Siepmann, JI	en
dc.date.accessioned	2014-03-01T01:23:17Z
dc.date.available	2014-03-01T01:23:17Z
dc.date.issued	2005	en
dc.identifier.issn	1520-6106	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/16881
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Acetamides	en
dc.subject.other	Amide functionalities	en
dc.subject.other	Boiling temperatures	en
dc.subject.other	Pyrimidine	en
dc.subject.other	Amines	en
dc.subject.other	Binary mixtures	en
dc.subject.other	Boiling liquids	en
dc.subject.other	Charge transfer	en
dc.subject.other	Computer simulation	en
dc.subject.other	Errors	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Nitrogen compounds	en
dc.subject.other	Phase equilibria	en
dc.subject.other	amide	en
dc.subject.other	amine	en
dc.subject.other	nitrile	en
dc.subject.other	nitro derivative	en
dc.subject.other	pyridine derivative	en
dc.subject.other	pyrimidine derivative	en
dc.subject.other	article	en
dc.subject.other	chemistry	en
dc.subject.other	computer simulation	en
dc.subject.other	phase transition	en
dc.subject.other	Amides	en
dc.subject.other	Amines	en
dc.subject.other	Computer Simulation	en
dc.subject.other	Nitriles	en
dc.subject.other	Nitro Compounds	en
dc.subject.other	Phase Transition	en
dc.subject.other	Pyridines	en
dc.subject.other	Pyrimidines	en
dc.title	Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp0504827	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp0504827	en
heal.language	English	en
heal.publicationDate	2005	en
heal.abstract	The transferable potentials for phase equilibria (TraPPE) force fields are extended to amine, nitro, nitrile, and amide functionalities and to pyridine and pyrimidine. In many cases, the same parameters for a functional group are used for both united-atom and explicit-hydrogen representations of alkyl tails. Following the TraPPE philosophy, the nonbonded interaction parameters were fitted to the vapor-liquid coexistence curves for selected one-component systems. Coupled-decoupled configurational-bias Monte Carlo simulations in the Gibbs ensemble were applied to neat (methyl-, dimethyl-, trimethyl-, ethyl-, diethyl-, or triethyl-)amine, nitromethane, nitroethane, nitrobenzene, acetonitrile, propionitrile, acetamide, propanamide, butanamide, pyridine, and pyrimidine. Excellent agreement with experimental results was found, with the mean unsigned errors being less than 1% for both the critical temperature and the normal boiling temperature. Similarly, the liquid densities at low reduced temperatures are reproduced to within 1%, and the deviation for the critical densities is about 4%. Additional simulations were performed for the binary mixtures of methylamine + n-hexane, diethyl ether + acetonitrile, 1-propanol + acetonitrile, and nitroethane + ethanol. With the exception of the methylamine/n-hexane mixture for which the separation factor is substantially overestimated, agreement with experiment for the other three mixtures is very satisfactory. © 2005 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp0504827	en
dc.identifier.isi	ISI:000232482100037	en
dc.identifier.volume	109	en
dc.identifier.issue	40	en
dc.identifier.spage	18974	en
dc.identifier.epage	18982	en