Models for the solubility calculation of a CO2/polymer system: A review

Li, Mengshan; Zhang, Jiale; Zou, Yanying; Wang, Fan; Chen, Bingsheng; Guan, Lixin; Yan, Wu

doi:10.1016/j.mtcomm.2020.101277

Cited by 8 publications

(7 citation statements)

References 173 publications

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“…This moves the focus to the polymeric fraction of FPBO. Regarding the CO 2 solubility in polymers, it is known that it is determined by solvent–solvent and CO 2 –solvent interactions, , but also by the free volume. This is known for the CO 2 solubility in products from heavy oil, , ionic liquids, − or synthetic material. − The factor of free volume relates to the unoccupied space in the liquid, in which CO 2 can be stored.…”

Section: Resultsmentioning

confidence: 99%

CO₂ Solubility in Fast Pyrolysis Bio-oil

Baehr,

Acar,

Hamrita

et al. 2023

Ind. Eng. Chem. Res.

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Preheating and the use of additives, such as alcohols, are common strategies to treat fast pyrolysis bio-oil after production or before its intended use. Such strategies lower the viscosity of bio-oil and slow chemical reactions occurring in bio-oil during storage. Furthermore, they influence the physicalchemical properties, environmental performance, and cost of the final product. This work suggests the use of CO 2 as an alternative and environmental strategy. In contrast to other additives, CO 2 has the advantage of being a byproduct of the pyrolysis process. To assess CO 2 as an additive and solvent for bio-oil, solubility data on CO 2 in acetol, pure bio-oil, and mixtures of bio-oil with an added compound are provided. Experiments were conducted at 50 °C and pressures of 20−100 bar. As additional compounds, acetic acid, acetol, furfural, guaiacol, and water are deployed. The results showed that the CO 2 solubility is below 0.1 wt % at subcritical pressures but elevated at supercritical pressures. At 95 bar, the CO 2 solubility equates to 0.45 wt %. This is below the CO 2 solubility of butanol, which accounts for 0.6−0.7 wt % at the same pressure and is generally higher than the solubility in bio-oil. The CO 2 solubility in pure fast pyrolysis bio-oil and its mixtures can be well described by the SRK-EoS. This is a basis to draw a connection between the CO 2 solubility and its effects on the properties and further treatment.

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Section: Resultsmentioning

confidence: 99%

CO₂ Solubility in Fast Pyrolysis Bio-oil

Baehr,

Acar,

Hamrita

et al. 2023

Ind. Eng. Chem. Res.

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“…The thickening mechanism of the system was analyzed through a classical molecular simulation, based on the observed phenomenon that carbon dioxide effectively enhances production when it undergoes thickening [ 33 ]. GROMACS-2020.6 software and the charmm36 force field were employed for conducting molecular dynamics simulations [ 34 , 35 ].…”

Section: Methodsmentioning

confidence: 99%

Application of Polymeric CO2 Thickener Polymer-Viscosity-Enhance in Extraction of Low-Permeability Tight Sandstone

Fu,

Song,

Pan

et al. 2024

Polymers

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The conventional production technique employed for low-permeability tight reservoirs exhibits limited productivity. To solve the problem, an acetate-type supercritical carbon dioxide (scCO2) thickener, PVE, which contains a large number of microporous structures, was prepared using the atom transfer radical polymerization (ATRP) method. The product exhibited an ability to decrease the minimum miscibility pressure of scCO2 during a solubility test and demonstrated a favorable extraction efficiency in a low-permeability tight core displacement test. At 15 MPa and 70 °C, PVE-scCO2 at a concentration of 0.2% exhibits effective oil recovery rates of 5.61% for the 0.25 mD core and 2.65% for the 5 mD core. The result demonstrates that the incorporation of the thickener PVE can effectively mitigate gas channeling, further improve oil displacement efficiency, and inflict minimal damage to crude oil. The mechanism of thickening was analyzed through molecular simulation. The calculated trend of thickening exhibited excellent agreement with the experimental measurement rule. The simulation results demonstrate that the contact area between the polymer and CO2 increases in direct proportion to both the number of thickener molecules and the viscosity of the system. The study presents an effective strategy for mitigating gas channeling during scCO2 flooding and has a wide application prospect.

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“…The simulations can be conducted under high-temperature and high-pressure conditions. 42 Equilibrium molecular dynamics, 43−48 thermody-namic integration, 49−52 Gibbs−Duhem integration, 53−57 and Gibbs ensemble Monte Carlo (GEMC) 58−62 can be used to investigate solubility and/or solubilization behavior by molecular simulations. We select GEMC in our investigation of solubility of hydrocarbons in CO 2 .…”

Section: ■ Introductionmentioning

confidence: 99%

“…Molecular simulations provide molecular-scale insights in addition to properties of interest with an appropriate interaction parameter (forcefield). The simulations can be conducted under high-temperature and high-pressure conditions . Equilibrium molecular dynamics, − thermodynamic integration, − Gibbs–Duhem integration, − and Gibbs ensemble Monte Carlo (GEMC) − can be used to investigate solubility and/or solubilization behavior by molecular simulations.…”

Section: Introductionmentioning

confidence: 99%

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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Models for the solubility calculation of a CO2/polymer system: A review

Cited by 8 publications

References 173 publications

CO₂ Solubility in Fast Pyrolysis Bio-oil

CO₂ Solubility in Fast Pyrolysis Bio-oil

Application of Polymeric CO2 Thickener Polymer-Viscosity-Enhance in Extraction of Low-Permeability Tight Sandstone

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

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Models for the solubility calculation of a CO2/polymer system: A review

Cited by 8 publications

References 173 publications

CO2 Solubility in Fast Pyrolysis Bio-oil

CO2 Solubility in Fast Pyrolysis Bio-oil

Application of Polymeric CO2 Thickener Polymer-Viscosity-Enhance in Extraction of Low-Permeability Tight Sandstone

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

Contact Info

Product

Resources

About

CO₂ Solubility in Fast Pyrolysis Bio-oil

CO₂ Solubility in Fast Pyrolysis Bio-oil

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