Mutual diffusion in concentrated liquid solutions: A new model based on cluster theory

Kamgar, Amin; Bakhtyari, Ali; Mohsenpour, Sajjad; D’Agostino, Carmine; Moggridge, Geoff D.; Rahimpour, Mohammad Reza

doi:10.1016/j.molliq.2017.02.079

Cited by 12 publications

(5 citation statements)

References 32 publications

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“…where n DES is the mole quantity of absorbent, and it was obtained according to the mass weight and the mole mass of DESs. To evaluate the model performance, the discrepancies between the results (i.e., CO 2 solubility X, Henry's constant H) estimated with COSMO-RS and the corresponding experimental data points were quantified with the absolute relative error (ARD) as defined by Equation 2 (Kamgar et al, 2017a). ARD% = 100…”

Section: Cosmo-rs Computation Detailsmentioning

confidence: 99%

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Liu

Sun

et al. 2020

Front. Chem.

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In this work, 502 experimental data for CO 2 solubilities and 132 for Henry's constants of CO 2 in DESs were comprehensively summarized from literatures and used for further verification and development of COSMO-RS. Large systematic deviations of 62. 2, 59.6, 63.0, and 59.1% for the logarithmic CO 2 solubilities in the DESs (1:2, 1:3, 1:4, 1:5), respectively, were observed for the prediction with the original COSMO-RS, while the predicted Henry's constants of CO 2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperatures ranging of 293.15-333.15 K are more accurate than the predicted CO 2 solubility with the original COSMO-RS. To improve the performance of COSMO-RS, 502 data points of CO 2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RS with a temperature-pressure dependent parameter, and the CO 2 solubility in the DES (1:6) was predicted to further verify the performance of the corrected model. The results indicate that the corrected COSMO-RS can significantly improve the model performance with the ARDs decreasing down to 6.5, 4.8, 6.5, and 4.5% for the DESs (1:2, 1:3, 1:4, and 1:5), respectively, and the corrected COSMO-RS with the universal parameters can be used to predict the CO 2 solubility in DESs with different mole ratios, for example, for the DES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of 10.3% that is much lower than 78.2% provided by the original COSMO-RS. Additionally, the result from COSMO-RS shows that the σ-profiles can reflect the strength of molecular interactions between an HBA (or HBD) and CO 2 , determining the CO 2 solubility, and the dominant interactions for CO 2 capture in DESs are the H-bond and Van der Waals force, followed by the misfit based on the analysis of the predicted excess enthalpies.

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Section: Cosmo-rs Computation Detailsmentioning

confidence: 99%

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Liu

Sun

et al. 2020

Front. Chem.

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“…Due to the constant need for reliable estimation of diffusivities, modeling and correlation of diffusion data have long been a subject of immense research interest. Currently, publications found in this area of study are considerable in the literature. − There is clearly still a strong demand for good models and general equations that can be applied to accurately correlate or predict diffusivities of solute compounds in solutions, especially those that are applicable for a broad range of solvents and temperatures.…”

Section: Introductionmentioning

confidence: 99%

Diffusivities of Aromatic Compounds: A New Molecular-Hydrodynamic Model for Nonassociated Pseudoplanar Solutes at Infinite Dilution

Chan

Chang

et al. 2019

Ind. Eng. Chem. Res.

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Diffusivities of nonassociated aromatic compounds at infinite dilution in methanol and in cyclohexane were measured by the Taylor dispersion method. At constant temperatures, the diffusivity reciprocals of the pseudoplanar solutes in either solvent showed a linear dependence on the molecular volumes of the solutes. The activation energies of solute diffusion were determined, and the results for each solvent indicated that such energies are fairly insensitive to the size and mass of the disc-shaped solutes ranging from benzene to hexamethylbenzene. The effects of temperature, solute size, and solvent properties on diffusivity were further found to be accurately described by a new molecular-modified fractional Stokes–Einstein relation. Employing additional literature diffusivities for the same type of solutes, a general fractional molecular-hydrodynamic equation with only two constants has been established to predict 326 limiting mutual diffusivities that cover a broad range of solutes, solvents, and temperatures to an average absolute deviation of 2.61% only.

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“…As the cosolvent, Cr is typically utilized with a significant amount and the Cr diffusion coefficient can be calculated using the activity coefficient: D Cr = ( D Cr × X Si + D Si × X Cr ) × normald .25em ln .25em a normald .25em ln .25em X Cr where a is the activity coefficient and D Si and D Cr are the intradiffusion coefficients based on the Einstein equation. Due to the low carbon solubility, the carbon mole fraction is negligible.…”

Section: Carbon and Chromium Diffusion Fieldmentioning

confidence: 99%

Effect of Solution Components on Solvent Inclusion in SiC Solution Growth

Zhou,

Miura,

Fukami

et al. 2024

Crystal Growth & Design

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In the solution growth method of silicon carbide, cellular structures and solvent inclusions are fatal defects. This study investigates the mechanism of how cosolvent chromium and additive aluminum influence the formation of cellular structures and inclusions via numerical simulations based on a phase field model. The simulation results indicate that introducing chromium into the solution increases the growth rate of the SiC crystals. The uneven distribution of chromium components near the macrostep edge is prone to trigger constitutional supersaturation, ultimately leading to cellular structures and inclusions. Constitutional supersaturation is more pronounced in solutions with a higher viscosity. Additionally, a small amount of additive aluminum increases the interfacial energy, enhancing the step stability by raising the potential barrier for curved steps and moderating step slopes. Experimental results demonstrate that a solution containing 40% chromium can increase the growth rate by three times compared to a pure Si solution. The Si 0.59 -Cr 0.4 -Al 0.01 solution emerges as a promising candidate, maintaining a high growth rate while preserving step stability and effectively suppressing the development of cellular structures and inclusions.

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Mutual diffusion in concentrated liquid solutions: A new model based on cluster theory

Cited by 12 publications

References 32 publications

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Diffusivities of Aromatic Compounds: A New Molecular-Hydrodynamic Model for Nonassociated Pseudoplanar Solutes at Infinite Dilution

Effect of Solution Components on Solvent Inclusion in SiC Solution Growth

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