Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling
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| Title: | Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling |
|---|---|
| Authors: | Ferrando, N.1,2 nicolas.ferrando@ifpenergiesnouvelles.fr, Defiolle, D.1, Lachet, V.1, Boutin, A.3 |
| Source: | Fluid Phase Equilibria. Dec2010, Vol. 299 Issue 1, p132-140. 9p. |
| Subjects: | Monte Carlo method, Ethanol, Gasoline, Experiments, Bubbles, Complex compounds, Simulation methods & models, Azeotropes |
| Abstract: | Abstract: In this work, we present some experimental and modeling studies of ethanoled gasoline bubble pressures (ethanol+gasoline blends) at various temperatures and ethanol contents. Modelings are carried out using Monte Carlo simulations in a specific bubble-point pseudo ensemble and using the AUA4 force field. This method is first validated on the prediction of binary mixture bubble pressures (ethanol+ n-hexane, ethanol+propylene, ethanol+toluene, ethanol+isooctane). It is shown that a good accuracy is reached without introducing empirical binary interaction parameter, demonstrating the predictivity of the approach. Then, simulations of ethanoled gasolines have been performed. The molecular representation of the gasoline is obtained using a lumping scheme from the detailed composition of a commercial gasoline. Simulation results are compared to experimental bubble pressures measured in this work on this commercial gasoline in which various proportions of ethanol have been added. From a qualitative point of view, the azeotropic behavior of such fuels is observed both experimentally and by simulations. From a quantitative point of view, an average deviation of 15% between experimental and simulation data is found. Such results show that Monte Carlo simulation using an accurate force field is an efficient method to predict phase equilibrium of complex mixtures such as oxygenated gasolines. This methodology can thus be seen as an efficient tool that can be used by engineers for fuel formulation or for equation of state or process model calibration. [ABSTRACT FROM AUTHOR] |
| Copyright of Fluid Phase Equilibria is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 54879976 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Ferrando%2C+N%2E%22">Ferrando, N.</searchLink><relatesTo>1,2</relatesTo><i> nicolas.ferrando@ifpenergiesnouvelles.fr</i><br /><searchLink fieldCode="AR" term="%22Defiolle%2C+D%2E%22">Defiolle, D.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lachet%2C+V%2E%22">Lachet, V.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Boutin%2C+A%2E%22">Boutin, A.</searchLink><relatesTo>3</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Fluid+Phase+Equilibria%22">Fluid Phase Equilibria</searchLink>. Dec2010, Vol. 299 Issue 1, p132-140. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Monte+Carlo+method%22">Monte Carlo method</searchLink><br /><searchLink fieldCode="DE" term="%22Ethanol%22">Ethanol</searchLink><br /><searchLink fieldCode="DE" term="%22Gasoline%22">Gasoline</searchLink><br /><searchLink fieldCode="DE" term="%22Experiments%22">Experiments</searchLink><br /><searchLink fieldCode="DE" term="%22Bubbles%22">Bubbles</searchLink><br /><searchLink fieldCode="DE" term="%22Complex+compounds%22">Complex compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink><br /><searchLink fieldCode="DE" term="%22Azeotropes%22">Azeotropes</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: In this work, we present some experimental and modeling studies of ethanoled gasoline bubble pressures (ethanol+gasoline blends) at various temperatures and ethanol contents. Modelings are carried out using Monte Carlo simulations in a specific bubble-point pseudo ensemble and using the AUA4 force field. This method is first validated on the prediction of binary mixture bubble pressures (ethanol+ n-hexane, ethanol+propylene, ethanol+toluene, ethanol+isooctane). It is shown that a good accuracy is reached without introducing empirical binary interaction parameter, demonstrating the predictivity of the approach. Then, simulations of ethanoled gasolines have been performed. The molecular representation of the gasoline is obtained using a lumping scheme from the detailed composition of a commercial gasoline. Simulation results are compared to experimental bubble pressures measured in this work on this commercial gasoline in which various proportions of ethanol have been added. From a qualitative point of view, the azeotropic behavior of such fuels is observed both experimentally and by simulations. From a quantitative point of view, an average deviation of 15% between experimental and simulation data is found. Such results show that Monte Carlo simulation using an accurate force field is an efficient method to predict phase equilibrium of complex mixtures such as oxygenated gasolines. This methodology can thus be seen as an efficient tool that can be used by engineers for fuel formulation or for equation of state or process model calibration. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Fluid Phase Equilibria is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.fluid.2010.09.020 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 132 Subjects: – SubjectFull: Monte Carlo method Type: general – SubjectFull: Ethanol Type: general – SubjectFull: Gasoline Type: general – SubjectFull: Experiments Type: general – SubjectFull: Bubbles Type: general – SubjectFull: Complex compounds Type: general – SubjectFull: Simulation methods & models Type: general – SubjectFull: Azeotropes Type: general Titles: – TitleFull: Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Ferrando, N. – PersonEntity: Name: NameFull: Defiolle, D. – PersonEntity: Name: NameFull: Lachet, V. – PersonEntity: Name: NameFull: Boutin, A. IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 12 Text: Dec2010 Type: published Y: 2010 Identifiers: – Type: issn-print Value: 03783812 Numbering: – Type: volume Value: 299 – Type: issue Value: 1 Titles: – TitleFull: Fluid Phase Equilibria Type: main |
| ResultId | 1 |
