Density, Speed of Sound, Isentropic Compressibility, and Refractive Index of Ternary Mixtures of Oxygenated Additives and Hydrocarbons (Dibutyl Ether + 1-Butanol + Toluene or Cyclohexane) in Fuels and Biofuels: Experimental Data and PC-SAFT Equation-of-State Modeling

Abala, Ilham; Lifi, Mohamed; Alaoui, Fatima Ezzahrae M’hamdi; Muñoz-Rujas, Natalia; Aguilar, Fernando; Montero, Eduardo A.

doi:10.1021/acs.jced.0c01025

Cited by 14 publications

(13 citation statements)

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“…SAFT-γ-Mie consistently yields accurate densities throughout the full liquid range of simple and complex mixtures, and variants of it have been used for decades (Chapman et al, 1989;Gross and Sadowski, 2002;Abala et al, 2021). Additionally, in 2017 Perez et al published a comparison study between different EoS approaches to evaluate predictions of VLE (Vapour-Liquid Equlibria), and density for pure and binary mixtures commonly found in carbon-capture sequestration work (Chapman et al, 1989).…”

Section: Resultsmentioning

confidence: 99%

Building Structure-Property Relationships of Cycloalkanes in Support of Their Use in Sustainable Aviation Fuels

et al. 2022

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In 2018 13.7 EJ of fuel were consumed by the global commercial aviation industry. Worldwide, demand will increase into the foreseeable future. Developing Sustainable Aviation Fuels (SAFs), with decreased CO2 and soot emissions, will be pivotal to the on-going mitigation efforts against global warming. Minimizing aromatics in aviation fuel is desirable because of the high propensity of aromatics to produce soot during combustion. Because aromatics cause o-rings to swell, they are important for maintaining engine seals, and must be present in at least 8 vol% under ASTM-D7566. Recently, cycloalkanes have been shown to exhibit some o-ring swelling behavior, possibly making them an attractive substitute to decrease the aromatic content of aviation fuel. Cycloalkanes must meet specifications for a number of other physical properties to be compatible with jet fuel, and these properties can vary greatly with the cycloalkane chemical structure, making their selection difficult. Building a database of structure-property relationships (SPR) for cycloalkanes greatly facilitates their furthered inclusion into aviation fuels. The work presented in this paper develops SPRs by building a data set that includes physical properties important to the aviation industry. The physical properties considered are energy density, specific energy, melting point, density, flashpoint, the Hansen solubility parameter, and the yield sooting index (YSI). Further, our data set includes cycloalkanes drawn from the following structural groups: fused cycloalkanes, n-alkylcycloalkanes, branched cycloalkanes, multiple substituted cycloalkanes, and cycloalkanes with different ring sizes. In addition, a select number of cycloalkanes are blended into Jet-A fuel (POSF-10325) at 10 and 30 wt%. Comparison of neat and blended physical properties are presented. One major finding is that ring expanded systems, those with more than six carbons, have excellent potential for inclusion in SAFs. Our data also indicate that polysubstituted cycloalkanes have higher YSI values.

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Section: Resultsmentioning

confidence: 99%

Building Structure-Property Relationships of Cycloalkanes in Support of Their Use in Sustainable Aviation Fuels

et al. 2022

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“… a Standard uncertainties u of temperature ( T ) and pressure ( p ) are, respectively, u ( T ) = 0.02 K and u ( p ) = 0.04 MPa. Combined expanded uncertainties in ρ, u , n D , and x are, respectively, U c (ρ) = 0.003 g·cm –3 , U c ( u ) = 1.2 m·s –1 , U c ( n D ) = 0.005, and U c ( x ) = 0.0005 (0.95 level of confidence). b Data published in ref . …”

Section: Resultsmentioning

confidence: 99%

“… a Data published in ref . b Cibulka typical semiempirical equation parameters: A 0 = C 1 ; A 1 = C 2 ; and A 2 = C 3 . …”

Section: Resultsmentioning

confidence: 99%

“…The butanol/biodiesel mix has excellent miscibility at temperatures below −5 °C, a low heat of vaporization, a high cetane number, a high calorific value, and a good igniting capacity . This research builds on our earlier investigations into the thermophysical properties of mixtures including the oxygenated components. − At 298.15 K and 0.1 MPa, the density ρ, speed of sound u , and refractive index, n D are obtained for five binary mixtures: DBE (1) + 1-butanol (2), DBE (1) + 1-hexene (2), DBE (1) + iso-octane, 1-butanol (1) + 1-hexene (2), and 1-butanol (1) + iso-octane (2), as well as for two ternary mixtures: DBE (1) + 1-butanol (2) + 1-hexene (3) and DBE (1) + 1-butanol (2) + iso-octane (3). Furthermore, derivative properties such as Δ u , Δ n D , V E , k s , and Δ k s are determined using the experimental data.…”

Section: Introductionmentioning

confidence: 94%

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Thermophysical Property Measurements and Modeling of (Ether + Alkanol + Hydrocarbon) Mixtures: Binary and Ternary Mixtures (Dibutyl Ether + 1-Butanol + 1-Hexene or + Iso-octane) at 298.15 K

et al. 2021

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Herein, the speed of sound (u), refractive index (n D ), and density (ρ) for the present ternary blends, dibutyl ether (1) + 1-butanol (2) + 1-hexene (3) and dibutyl ether (1) + 1-butanol (2) + iso-octane (3), and their corresponding binary blends are measured (549 points) at 0.1 MPa and at 298.15 K. Based on the data collected, the deviations in the speed of sound (Δu), the deviations in the refractive index (Δn D ), the excess volume (V E ), the isentropic compressibility (k s ), and the deviations in isentropic compressibility (Δk s ) are calculated and correlated to the Redlich−Kister (RK) equation of state (EoS). Besides, the perturbed-chain statistical associating fluid theory (PC-SAFT) EoS is used to model the reported data of ρ, and a high accordance is found between the measured and modeled data of ρ for diverse mixtures examined in this study.

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“…We have calculated the percentage deviation using eq between our experimental densities and selected density values from the literature. − We have reported the percentage deviation of our experimental density values than the selected literature values in Table . …”

Section: Methodsmentioning

confidence: 99%

Volumetric and Acoustic Properties of Binary and Ternary Mixtures of Butanol Isomers with Gasoline Surrogate Compounds

et al. 2022

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Substituting butanol, a renewable fuel for internal combustion engine, as the gasoline blend against the conventionally used ethanol requires the knowledge of their thermophysical properties as these properties decide the fuel injection system, flame propagation, and combustion process in a compression ignition engine. Butanols offer higher energy density and lower tendency to absorb moisture. To offer proof of concept of the influence of temperature and composition of various organic solvents in the isomers of butanol, herein, we had experimentally measured the values of densities (ρ) and speeds of sound (u) of butanol isomers with o-xylene, toluene, and 2,2,4trimethylpentane at different temperatures (T = 298.15 and 308.15 K) and at 101.3 kPa pressure and over the entire composition range. Measured data have been used to calculate the thermodynamic properties, namely, excess molar volumes V m E and excess molar isentropic compressibilities K s, m E . The behavior and influence of the temperature and proportion of butanol isomers on measured and calculated properties were studied. Experimental V m E data have been fitted to the Redlich−Kister polynomial equation, and standard errors in prediction were determined. Densities of the binary system are predicted by the PC-SAFT equation of state. We further have used the Prigogine−Flory−Patterson (PFP) theory to predict V m E of the studied systems. Results of predicted and experimentally determined V m E over the entire range of proportion of butanols are compared. Influence of isentropic compressibility on the resulting fuel's combustion characteristics has been cursorily discussed.

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Density, Speed of Sound, Isentropic Compressibility, and Refractive Index of Ternary Mixtures of Oxygenated Additives and Hydrocarbons (Dibutyl Ether + 1-Butanol + Toluene or Cyclohexane) in Fuels and Biofuels: Experimental Data and PC-SAFT Equation-of-State Modeling

Cited by 14 publications

References 98 publications

Building Structure-Property Relationships of Cycloalkanes in Support of Their Use in Sustainable Aviation Fuels

Building Structure-Property Relationships of Cycloalkanes in Support of Their Use in Sustainable Aviation Fuels

Thermophysical Property Measurements and Modeling of (Ether + Alkanol + Hydrocarbon) Mixtures: Binary and Ternary Mixtures (Dibutyl Ether + 1-Butanol + 1-Hexene or + Iso-octane) at 298.15 K

Volumetric and Acoustic Properties of Binary and Ternary Mixtures of Butanol Isomers with Gasoline Surrogate Compounds

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