Determination of solubility parameters from density measurements for non-polar hydrocarbons at temperatures from (298–433) K and pressures up to 137 MPa

Wang, Fei; Threatt, Timothy J.; Vargas, Francisco M.

doi:10.1016/j.fluid.2016.09.021

Cited by 17 publications

(26 citation statements)

References 33 publications

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“…(11) in predicting the refractive index at different temperatures, the partial derivative ( d n / T) P for n-dodecane and toluene were calculated using both the experimental n [21,22] and the calculated n using Eq. (11). As a result, the maximum difference between experimental and calculated ( d n / T) P values was -0.002 MPa K -1 .…”

Section: Solubility Parametermentioning

confidence: 84%

“…(11) brings very low additional deviation, and the inaccuracy in predicting d at different temperatures from d SG cannot be addressed to the refractive index calculated from Eq. (11).…”

Section: Solubility Parametermentioning

confidence: 99%

“…where c, d HD , DH vap , R, T, and v m are the cohesive energy density, Hildebrand solubility parameter, enthalpy of vaporization, gas constant, temperature, and molar volume, respectively. Oils containing heavy fractions are not completely volatile; as a result, some empirical methods have been proposed in order to estimate the solubility parameter of crude oils (d oil ) without the need of vaporization data [8][9][10][11][12]. Furthermore, although d has been widely used in different areas of industry, its temperature dependence is not well reported in the literature.…”

Section: Introductionmentioning

confidence: 99%

“…The standard uncertainty of the measurement was ± 0.00004. For pure substances, n values at different temperatures were calculated by the method proposed by Correra et al[9], according to Eq (11)…”

mentioning

confidence: 99%

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Solubility Parameter from an Acoustic Method: Temperature Effect and Applications to Petroleum

2020

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The thermodynamic information relating cohesive energy and internal pressure is explored in order to calculate the solubility parameter for hydrocarbons, some of its mixtures, and crude oils taking into account the effect of temperature. Singlephase data of pure hydrocarbons and some of their binary and ternary mixtures, such as speed of sound, density, and heat capacity at constant pressure, are used to adjust the proposed models. Finally, the results are compared with an experimental method recently presented by us in a previous publication. This evaluation demonstrates that the proposed methods are robust for highly saturated oils. Moreover, a general expression including SARA (percentage by weight of saturates S, aromatics A, resins R, and asphaltenes As) composition is proposed to predict the solubility parameter of oils with high content of resins and asphaltenes.

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Section: Solubility Parametermentioning

confidence: 84%

“…(11) brings very low additional deviation, and the inaccuracy in predicting d at different temperatures from d SG cannot be addressed to the refractive index calculated from Eq. (11).…”

Section: Solubility Parametermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Solubility Parameter from an Acoustic Method: Temperature Effect and Applications to Petroleum

2020

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“…Table presents the physical properties of components of methanol–hexane mixture, including solubility parameters ( δ ) . The solubility parameter allows estimating the affinity of each component of a liquid mixture to the polymer.…”

Section: Resultsmentioning

confidence: 99%

Influence of Macromolecular Brushes with Polyimide Backbones and Poly(methyl methacrylate) Side Chains on Structure, Physical, and Transport Properties of Polyphthalamide

Tian

Мелешко

Polotskaya

et al. 2019

Polymer Engineering & Sci

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Composite films based on polyamide (poly(m‐phenylene‐iso‐phthalamide)) (PA) and a brush‐like polymer with polyimide (PI) backbone and side poly(methyl methacrylate) chains (PI‐PMMA) were prepared by mixing individual solutions of PA and PI‐PMMA and subsequent film casting. Macromolecular brushes with the same backbone length and density of side chains but with various lengths of side PMMA chains were synthesized via activator generated by electron transfer atom transfer radical polymerization. Interactions between PA and PI‐PMMA, as well as distribution of PI‐PMMA filler inside the PA matrix, were studied by viscometry, dynamic light scattering, differential scanning calorimetry, scanning electron microscopy, and IR spectroscopy. The mechanical properties of polymer samples were also investigated. Microphase separation was revealed in PA/PI‐PMMA films. The length of side chains influences interactions between PA and PI‐PMMA. At the same time, the degree of reduction in the rigidity parameters and in the elasticity parameter depends on the side chain length. Diffusion membranes were prepared on the basis of compositions with the best mechanical properties; these membranes proved to be highly efficient in pervaporation of methanol–hexane mixture. It was established that the fluxes and separation factors of the studied membranes are several times higher as compared to the corresponding characteristics of known commercial membranes. POLYM. ENG. SCI., 60:481–490, 2020. © 2019 Society of Plastics Engineers

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The temperature dependence of the Hildebrand solubility parameters of selected hydrocarbon polymers and hydrocarbon solvents: a molecular dynamics investigation

Costa,

Choi,

Stoyanov

et al. 2024

J Mol Model

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Context To determine the miscibility of liquids at high temperatures using the concept of Hildebrand solubility parameter $$\delta$$ δ , the current practice is to examine the difference in $$\delta$$ δ between two liquids at room temperature, assuming that $$\delta$$ δ is not sensitive to temperature. However, such an assumption may not be valid for certain polymer blends and solutions. Therefore, a knowledge of the δ values of the liquids of interest at high temperatures is desirable. The determination of δ at high temperatures, especially for high-molecular-weight polymers, is impossible, as polymers have vapor pressures of zero. To this end, molecular dynamics (MD) simulations provide a practical means for determining δ over a wide range of temperatures. In this work, we study the temperature dependence of $$\delta$$ δ of five hydrocarbon polymers: polyethylene (PE), isotactic and atactic polypropylene (i-PP and a-PP), polyisobutylene (PIB), and polyisoprene (PI) in five hydrocarbon solvents: n-pentane, n-hexane, n-dodecane, isobutene, and cyclohexane. The polymers are modeled as monodisperse chains with 100 repeat units. The average δ values of PE, i-PP, a-PP, PIB, and PI at 300 K are determined as 18.6, 14.9, 14.6, 14.3, and 16.4 MPa1/2, respectively, in a good agreement with experimental data. The δ values of these polymers at various temperatures are also determined. The temperature dependence of δ is fitted to two linear equations, one above and the other below the polymer’s glass transition temperature Tg. The δ values are more sensitive to temperature at T ≥ Tg. The Tg values of the polymers, determined based upon their specific volumes and δ values agree with the experiment qualitatively. The determination of the temperature dependence of δ has a great potential for industrial applications, such as determining miscibility, developing polymeric organogelators as flocculants and oil spill treating agents, and identifying potential solvents and ideal processing temperatures. Methods The MD simulations are performed using the GROMACS 2022.3 package with optimized potential for liquid simulations-all atom (OPLS-AA) force field parameters. All polymers are built as extended chains using CHARMM-GUI Polymer Builder. Graphical Abstract

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Determination of solubility parameters from density measurements for non-polar hydrocarbons at temperatures from (298–433) K and pressures up to 137 MPa

Cited by 17 publications

References 33 publications

Solubility Parameter from an Acoustic Method: Temperature Effect and Applications to Petroleum

Solubility Parameter from an Acoustic Method: Temperature Effect and Applications to Petroleum

Influence of Macromolecular Brushes with Polyimide Backbones and Poly(methyl methacrylate) Side Chains on Structure, Physical, and Transport Properties of Polyphthalamide

The temperature dependence of the Hildebrand solubility parameters of selected hydrocarbon polymers and hydrocarbon solvents: a molecular dynamics investigation

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