Property Scaling Relations for Nonpolar Hydrocarbons

Panuganti, Sai R.; Vargas, Francisco M.; Chapman, Walter G.

doi:10.1021/ie303012n

Cited by 25 publications

(18 citation statements)

References 50 publications

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“…The relationship between solubility parameter and density is used frequently for thermodynamic modelling of asphaltene precipitation by application of equation of state. [47] As shown in Figure 2, the asphaltene density and the solubility parameter have a directly increasing relationship. This can be explained by considering that the structures with high density have a large aromatic core and a few small side branches, and thus they have a smaller molar volume and higher cohesive energy due to stronger molecular interactions with each other, and as a result have higher solubility parameters.…”

Section: Solubility Parametersmentioning

confidence: 88%

Asphaltene solubility in common solvents: A molecular dynamics simulation study

et al. 2015

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Solubility of all proposed molecular models of asphaltene in various solvents is studied through molecular dynamics simulation to find the structural parameters which have a determining effect on asphaltene solubility. It is found that higher numbers of aromatic rings and heteroatoms such as oxygen, nitrogen, and sulphur in the molecular structure of asphaltenes raises their solubility in the solvents, whereas the length of aliphatic group, which increases the chain length, lowers their solubility. In addition, a cubic correlation equation for evaluating the asphaltene solubility parameter as a ratio of number of aromatic rings in the asphaltene molecular core to the number of carbon atoms in the asphaltene side chains is proposed. The results indicate that the relative energy difference (RED) of asphaltene models and isopropyl benzene, as a solvent, is the lowest compared with other solvents. To elucidate the mechanism of asphaltene dissolution in the common solvents the solubility of two asphaltene structural models in three solvents, including isopropyl benzene, toluene, and heptane, were studied by evaluating the radial distribution functions (RDFs) of the asphaltenes, and the results confirm that asphaltene has the highest solubility in isopropyl benzene.

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Section: Solubility Parametersmentioning

confidence: 88%

Asphaltene solubility in common solvents: A molecular dynamics simulation study

et al. 2015

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“…On the basis of the density values and using the correlated equation (), one obtains the solubility parameter of ILs where ρ is the density (g/cm 3 ). This equation is valid mainly for the liquid state, in accordance with Barton and Hildebrand .…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Calculation of the Solubility Parameter by COSMO-RS Methods and Its Influence on Asphaltene–Ionic Liquid Interactions

Hernández-Bravo

Miranda

Martínez-Mora

et al. 2017

Ind. Eng. Chem. Res.

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A study was made to determine the solubility behavior of 17 ionic liquids (ILs) with asphaltenes and a quantum-chemical density functional theory approximation using a def-TVZP basis set and the Perdew−Burke−Ernzerhof functional. The conductor-like model from COSMO-RS was used within the real solvent approximation to determine the density, molar volume, viscosity, and heat capacity with a statistical thermodynamic treatment of the interacting surface charges of the individual molecules. The solubility parameter of ILs and asphaltenes was determined using the relationship of the density and solubility parameters proposed by Panuganti et al. (Ind. Eng. Chem. Res. 2013, 52, 8009−8020). The results of the thermodynamic and solubility parameters were compared with the experimental data, and a close agreement was verified. The relative solubility of the asphaltenes with respect to ILs was determined using the δ values and Hansen's method, i.e., spheres approximation. The structure and size of the cation (including the cationic ring head and the alkyl chain length) of ILs have an influence on their ability for dispersing asphaltenes according to the molecular interactions that govern the miscibility behavior of ILs and asphaltenes, i.e., van der Waals, π−π, cation−π, and hydrophobic interactions.

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“…According to previous research, if the difference in density of two liquid components exceeds a certain value, a mixture will be unstable. Furthermore, the density of a chemical compound also has a close link with its solubility parameter [44]. As shown in Table 3, the densities of aromatic, resin, and asphaltene increase in that order, and this can be related to the presence of many aromatic rings and few side branches.…”

Section: Solubility Parametersmentioning

confidence: 92%

Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations

Zhou

Wei

Xue

et al. 2021

Journal of Chemistry

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Asphaltene aggregation and precipitation are one of the major issues for marine low-sulfur fuel oil used on board. Many research studies have been carried out to investigate the aggregation behavior of asphaltene under different conditions, but the mechanism of asphaltene aggregation in low-sulfur fuel oil at the molecular level is still unclear. In this work, molecular dynamics (MD) simulations were performed to calculate the solubility parameters, intermolecular interaction energies, and radial distribution function (RDF) curves of each component in marine low-sulfur fuel oil to examine their mutual compatibility. Simulation results indicate that the solubility parameter of resin gains the highest value and it is close to asphaltene. The solubility parameters of aromatic, hexadecane, and saturate decrease successively. The interaction energy between resin and asphaltene molecules is higher than that between the same kind of molecules, which means that resin can inhibit the aggregation of asphaltene molecules. Typically, a light distillate component (hexadecane) is added to heavy fuel oil to yield low-sulfur oil, and our calculations reveal that this has a negative effect on asphaltene aggregation. Specifically, asphaltene is more likely to self-aggregate, as shown by the increase in peak height in the radial distribution function of the asphaltene-asphaltene pair. The findings of this study will provide theoretical support for the production of marine low-sulfur fuel.

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Property Scaling Relations for Nonpolar Hydrocarbons

Cited by 25 publications

References 50 publications

Asphaltene solubility in common solvents: A molecular dynamics simulation study

Asphaltene solubility in common solvents: A molecular dynamics simulation study

Calculation of the Solubility Parameter by COSMO-RS Methods and Its Influence on Asphaltene–Ionic Liquid Interactions

Investigating the Compatibility of Various Components in Marine Low-Sulfur Fuel Oil by Molecular Dynamics Simulations

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