Effective viscosification of supercritical carbon dioxide by oligomers of 1-decene

Kar, Taniya; Firoozabadi, Abbas

doi:10.1016/j.isci.2022.104266

Cited by 17 publications

(5 citation statements)

References 44 publications

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“…To the best of our knowledge, experimental data for phase behavior of structural isomers of alkanes with a carbon number larger than 10 are limited to isomers of decane and triacontane. ,− A complete list of references for experimental data of phase behavior between alkanes and CO 2 is presented in the Supporting Information. There is limited discussion in the literature on improvement in CO 2 solubility from change of the molecular structure. , Molecular dynamics simulations suggest that interaction between fluorinated groups and CO 2 is stronger than that of poly 1-decane and poly vinyl ethyl ether . This is in line with the experimental observation that fluorinated molecules have higher solubility in CO 2 than others.…”

Section: Introductionsupporting

confidence: 52%

“…There is limited discussion in the literature on improvement in CO 2 solubility from change of the molecular structure. 8,41 Molecular dynamics simulations suggest that interaction between fluorinated groups and CO 2 is stronger than that of poly 1decane and poly vinyl ethyl ether. 41 This is in line with the experimental observation that fluorinated molecules have higher solubility in CO 2 than others.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Non-fluorinated polymers such as poly(1-decene) and poly(vinyl ethyl ether) have received more attention in recent years partly due to current economic and environmental requirements. Very recently, Kar and Firoozabadi suggested that increase in CO 2 solubility of poly(1-decene) can be achieved by a higher number of methyl groups. It is pointed out that squalane (C 30 H 62 ) with eight methyl groups is around 8 times more soluble in supercritical CO 2 than n -dotriacontane (C 32 H 66 ).…”

Section: Introductionmentioning

confidence: 99%

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Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations

Kobayashi

Firoozabadi

2022

J. Phys. Chem. B

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Mutual solubilities of hydrocarbon–CO2 systems are important in a broad range of applications. Experimental data and theoretical understanding of phase behavior of large hydrocarbon molecules and CO2 are limited. This is especially true in relation to the molecular structure of hydrocarbons when the carbon number exceeds 12. In this work, the continuous fractional component Gibbs ensemble Monte Carlo simulations are used to investigate mutual solubility of different alkane and CO2 systems and the molecular structure. We investigate the mutual solubility of n-decane, n-hexadecane, n-eicosane, and the corresponding structural isomers in the CO2-rich and hydrocarbon-rich phase. The focus will be solubility of the heavy normal alkanes and their structural isomers in CO2. The simulation results are verified by comparing the experimental data when measurements are available. The simulation of phase behavior of the n-decane–CO2 system agrees with the experiments. We also present simulation results of n-hexadecane–CO2 and n-eicosane–CO2 systems away from the critical region partly due to the finite size effect. We establish that solubility of the hydrocarbons in CO2 is improved by change of the molecular structure in heavier alkanes. The enhanced solubility is limited in decane isomers, but the isomers of hexadecane and eicosane show 2- to 3-time solubility enhancement. The molecular dynamics simulations suggest that the improvement is from a higher coordination number of CO2 for methyl (CH3) rather than for methylene (CH2) groups. This study sets the stage for molecular engineering and synthesis of hydrocarbons that are soluble in CO2 not only by considering functionality but also by changing the molecular structure. The solubility enhancement is the first step in viscosification of CO2 which broadens the use of CO2.

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Section: Introductionsupporting

confidence: 52%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations

Kobayashi

Firoozabadi

2022

J. Phys. Chem. B

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“…1-Decene oligomers are good candidates. Recently, these molecules have been proven to significantly increase carbon dioxide viscosity, both experimentally , and through Dissipative Particle Dynamics simulations …”

Section: Introductionmentioning

confidence: 99%

“…1-Decene oligomers are good candidates. Recently, these molecules have been proven to significantly increase carbon dioxide viscosity, both experimentally 6,7 and through Dissipative Particle Dynamics simulations. 8 To turn such an alternative into a viable technology in carbon dioxide sequestration, an accurate prediction of the viscosity of the pure oligomers is a crucial step.…”

Section: ■ Introductionmentioning

confidence: 99%

Computation of Shear Viscosity by a Consistent Method in Equilibrium Molecular Dynamics Simulations: Applications to 1-Decene Oligomers

Mercier Franco,

Firoozabadi

2023

J. Phys. Chem. B

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Accurate computation of shear viscosity is fundamental for describing fluid flow and designing and developing new processes. Poly-α-olefins (PAO’s), particularly from 1-decene, have been applied to a variety of industrial processes. Recently, these molecules have been applied as carbon dioxide thickeners, enhancing carbon dioxide viscosity, which is important in carbon dioxide injection, either for enhanced oil recovery or sequestration in geological formations. For these applications, knowledge of the pure oligomer viscosity is crucial to design and operate the oligomer upstream pipelines before mixing them with carbon dioxide. Using Green–Kubo formalism with equilibrium molecular dynamics simulations, two methods are presented in the literature to generate the traceless, symmetric pressure tensor. In this work, we show that these two methods provide different values of shear viscosity, from the analysis of how the diagonal components of the traceless, symmetric pressure tensor are computed in each method. Then, we examine the consistency and correctness of each method: one is found to be consistent. The other is corrected by scaling the fluctuations of the diagonal components. Shear viscosities of supercritical carbon dioxide, vapor and liquid n-pentane, and liquid n-decane are computed to illustrate the analysis. We also apply the consistent method to compute the viscosity of 1-decene oligomers, including for the first time larger-than-dimer oligomers (trimer, tetramer, hexamer, and decamer).

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Improvement in CO2 geo-sequestration in saline aquifers by viscosification: From molecular scale to core scale

Afra

Alhosani

Firoozabadi

2023

International Journal of Greenhouse Gas Control

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Effective viscosification of supercritical carbon dioxide by oligomers of 1-decene

Cited by 17 publications

References 44 publications

Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations

Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations

Computation of Shear Viscosity by a Consistent Method in Equilibrium Molecular Dynamics Simulations: Applications to 1-Decene Oligomers

Improvement in CO2 geo-sequestration in saline aquifers by viscosification: From molecular scale to core scale

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Effective viscosification of supercritical carbon dioxide by oligomers of 1-decene

Cited by 17 publications

References 44 publications

Effect of Branching on Mutual Solubility of Alkane–CO2 Systems by Molecular Simulations

Effect of Branching on Mutual Solubility of Alkane–CO2 Systems by Molecular Simulations

Computation of Shear Viscosity by a Consistent Method in Equilibrium Molecular Dynamics Simulations: Applications to 1-Decene Oligomers

Improvement in CO2 geo-sequestration in saline aquifers by viscosification: From molecular scale to core scale

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Product

Resources

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Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations

Effect of Branching on Mutual Solubility of Alkane–CO₂ Systems by Molecular Simulations