Thermodynamic Analysis of n-Hexane/Ethanol Binary Mixtures Using Kirkwood-Buff Theory

Πετρής, Παναγιώτης

dc.contributor.author	Πετρής, Παναγιώτης	el
dc.date.accessioned	2018-10-08T07:15:10Z
dc.date.available	2018-10-08T07:15:10Z
dc.date.issued	2018-10-08
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/47724
dc.identifier.uri	http://dx.doi.org/10.26240/heal.ntua.8406
dc.rights	Αναφορά Δημιουργού-Μη Εμπορική Χρήση-Όχι Παράγωγα Έργα 3.0 Ελλάδα	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/3.0/gr/	*
dc.subject	n-hexane, ethanol, mixtures, chemical, engineer	en
dc.title	Thermodynamic Analysis of n-Hexane/Ethanol Binary Mixtures Using Kirkwood-Buff Theory	en
dc.contributor.department	Μικροσυστήματα και Νανοδιατάξεις	el
heal.type	masterThesis
heal.classification	ΧΗΜΙΚΗ ΘΕΡΜΟΔΥΝΑΜΙΚΗ	el
heal.classificationURI	http://data.seab.gr/concepts/12f978f53da9dfd6e96febfecdddcd4833f20027
heal.language	en
heal.access	free
heal.recordProvider	ntua	el
heal.publicationDate	2018-07-17
heal.abstract	A complete thermodynamic analysis of mixtures consisting of molecules with complex chemical constitution can be a rather rigorous process. Kirkwood-Buff theory of solutions allows the estimation of thermodynamic properties which cannot be directly extracted from atomistic simulations, such as the Gibbs energy of mixing (ΔmixG). In this work, we perform molecular dynamics simulations of n-hexane/ethanol binary mixtures in the liquid state under two temperature-pressure conditions and at various mole fractions. Based on the recently published methodology of Galata et al. (A.A. Galata, S.D. Anogiannakis, D.N. Theodorou, Thermodynamic Analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory, Fluid Phase Equilib. 470 (2018) 25-27), we first calculate the Kirkwood-Buff (KB) integrals in the isothermal-isobaric, NpT, ensemble, identifing how system size affects their accurate estimation of KB. We, then, extract the activity coefficients, excess Gibbs energy, excess enthalpy, and excess entropy for the n-hexane/ethanol binary mixtures we simulate. We employ two approaches for quantifying composition fluctuations: one based on counting molecular centers of mass, and a second one based on counting molecular segments. Results from the two approaches are practically indistinguishable. We compare our results against the predictions from vapor-liquid equilibria obtained in a previous simulation work using force field, as well as with experimental data, and find very good agreement.	el
heal.advisorName	Θεοδώρου, Δώρος	el
heal.committeeMemberName	Βουτσάς, Επαμεινώνδας	el
heal.committeeMemberName	Τσέτσερης, Λεωνίδας	el
heal.academicPublisher	Σχολή Χημικών Μηχανικών	el
heal.academicPublisherID	ntua
heal.numberOfPages	67
heal.fullTextAvailability	true