Predicting the Surface Tension of Liquids: Comparison of Four Modeling Approaches and Application to Cosmetic Oils

Goussard, Valentin; Duprat, François; Gerbaud, Vincent; Ploix, Jean-Luc; Dreyfus, Gérard; Nardello‐Rataj, Véronique; Aubry, Jean Marie

doi:10.1021/acs.jcim.7b00512

Cited by 25 publications

(20 citation statements)

References 39 publications

(81 reference statements)

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“… a Expanded uncertainties U c are given by the “±” symbol (level of confidence = 0.9545, k = 2). b Reference . c Reference . d Reference . e Used a linear regression of the values in ref . f Reference . g Reference . h Correlation in ref . i Reference . j Reference . k Reference . l Reference . m Reference . n Reference . o Reference . p Hexylbenzene lot 10201705 used for 2,2,4,6,6-pentamethylheptane mixtures. q Hexylbenzene lot 10206925 used with 2,2,4,4,6,8,8-heptamethylnonane mixtures. …”

Section: Resultsmentioning

confidence: 99%

Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa

et al. 2018

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This work reports physical property measurements of binary mixtures of n-hexylbenzene (1) and n-butylbenzene (1) in 2,2,4,6,6pentamethylheptane (2) and 2,2,4,4,6,8,8-heptamethylnonane (2) at temperatures within the range 253.15−333.15 K. Mixture densities, speeds of sound, and calculated bulk moduli increased with increasing aromatic compound concentration. Excess molar volumes were positive for 2,2,4,4,6,8,8-heptamethylnonane mixtures, negative for hexylbenzene/ 2,2,4,6,6-pentamethylheptane mixtures, and close to zero for butylbenzene/2,2,4,6,6-pentamethylheptane mixtures at 293.15 K. Excess speeds of sound were positive for all mixtures at 298.15 K, except for n-butylbenzene/ 2,2,4,4,6,8,8-heptamethylnonane mixtures, which were close to zero. These results show that compressibility as well as volume change is important for excess speeds of sound. Kinematic viscosities decreased as the aromatic concentration increased at 293.15 K, except for hexylbenzene (x 1 ) in 2,2,4,6,6-pentamethylheptane, where increasing hexylbenzene caused a slight viscosity decline before increasing to the value for hexylbenzene. Viscosities were successfully modeled using the McAllister equation. The excess molar Gibbs energy of activation for viscous flow at 293.15 K was not statistically different from zero, which suggests ideal behavior for viscosity. Mixture surface tensions at room temperature and flash points fell within the values of the pure components. Many of these mixtures have property values similar to those of petroleum-based diesel and jet fuel.

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Section: Resultsmentioning

confidence: 99%

Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa

et al. 2018

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“…We used data sets of monomers provided by HSDB from PubChem [26] for BHL, Cp, Dc, Fp and OptR, M. Jalali-Heravi and M. Fatemi [27] for Kov, Roy and Saha [28] for Bp, Molecu-leNet [34] for Lumo, Goussardet al [30] for SfT, Goussard et al [31] for Vis and Figshare [33] for Lp. Property Lumo has the original data set D * with more than 130,000 compounds, and we used a set D π of 1,000 graphs randomly selected from D * as a data set of property Lumo in this experiment.…”

Section: Resultsmentioning

confidence: 99%

Molecular Design Based on Artificial Neural Networks, Integer Programming and Grid Neighbor Search

Azam¹,

Zhu²,

Haraguchi³

et al. 2021

Preprint

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A novel framework has recently been proposed for designing the molecular structure of chemical compounds with a desired chemical property using both artificial neural networks and mixed integer linear programming. In the framework, a chemical graph with a target chemical value is inferred as a feasible solution of a mixed integer linear program that represents a prediction function and other requirements on the structure of graphs. In this paper, we propose a procedure for generating other feasible solutions of the mixed integer linear program by searching the neighbor of output chemical graph in a search space. The procedure is combined in the framework as a new building block. The results of our computational experiments suggest that the proposed method can generate an additional number of new chemical graphs with up to 50 non-hydrogen atoms.

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“… a Expanded uncertainties U c are given by the “±” symbol (level of confidence = 0.9545, k = 2). b Reference . c Reference . e Used a linear regression of the values in ref . f Reference . g Reference . j Reference . k Reference . l Reference . m Reference . n Reference . o Reference . Both lots of 2,2,4,4,6,8,8-heptamethylnonane had the same values. …”

Section: Resultsmentioning

confidence: 99%

Densities, Viscosities, Speeds of Sound, Bulk Moduli, Surface Tensions, and Flash Points of Quaternary Mixtures of n-Dodecane (1), n-Butylcyclohexane (2), n-Butylbenzene (3), and 2,2,4,4,6,8,8-Heptamethylnonane (4) at 0.1 MPa as Potential Surrogate Mixtures for Military Jet Fuel, JP-5

et al. 2019

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The composition of Navy Jet fuel JP-5 was determined using gas chromatography(GC)-electron impact mass spectrometry and GC × GC/(flame ionization detection) to contain by mass 21% linear alkanes, 29% cycloalkanes, 32% isoalkanes, and 18% aromatic compounds. Various quaternary mixtures of n-dodecane, n-butylcyclohexane, n-butylbenzene, and 2,2,4,4,6,8,8-heptamethylnonane were prepared as possible surrogates for this jet fuel and analyzed for density and viscosity (253 to 333) K, speed of sound (288 to 333) K, surface tension (294 ± 1 K), and flashpoint. Deviation cutoffs for “matching” the JP-5 based on previous studies and fuel specification were ±1.7% for density, ±1% for speed of sound, ±3.5% for bulk modulus, ±2.6% for viscosity, ±2.2% for surface tension, and ±10% for flash point (minimum of 333 K). Seven quaternary mixtures met these cutoffs. Three had compositions that were comparable to the JP-5 and would be good candidates for engine testing. All mixture excess molar volumes showed a trend of increasing to a maximum and then decreasing as the concentration of n-butylbenzene increased. Viscosity deviations ranged from (−0.03 to −0.48) mPa·s.

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Predicting the Surface Tension of Liquids: Comparison of Four Modeling Approaches and Application to Cosmetic Oils

Cited by 25 publications

References 39 publications

Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa

Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Binary Mixtures of n-Hexylbenzene (1) or n-Butylbenzene (1) in 2,2,4,6,6-Pentamethylheptane (2) or 2,2,4,4,6,8,8-Heptamethylnonane (2) at 0.1 MPa

Molecular Design Based on Artificial Neural Networks, Integer Programming and Grid Neighbor Search

Densities, Viscosities, Speeds of Sound, Bulk Moduli, Surface Tensions, and Flash Points of Quaternary Mixtures of n-Dodecane (1), n-Butylcyclohexane (2), n-Butylbenzene (3), and 2,2,4,4,6,8,8-Heptamethylnonane (4) at 0.1 MPa as Potential Surrogate Mixtures for Military Jet Fuel, JP-5

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