COSMO-RS Analysis of CO2 Solubility in N-Methyldiethanolamine, Sulfolane, and 1-Butyl-3-methyl-imidazolium Acetate Activated by 2-Methylpiperazine for Postcombustion Carbon Capture

Worldwide experiences related to geological CO2 storage show that the process of the injection of carbon dioxide into depleted oil reservoirs (CCS-EOR, Carbon Capture and Storage—Enhanced Oil Recovery) is highly profitable. The injection of CO2 will allow an increasing recovery factor (thus increasing CCS process profitability) and revitalize mature reservoirs, which may lead to oil spills due to pressure buildups. In Poland, such a solution has not yet been implemented in the industry. This work provides additional data for analysis of the possibility of the CCS-EOR method’s implementation for three potential clusters of Polish oil reservoirs located at a short distance one from another. The aim of the work was to examine the properties of reservoir fluids for these selected oil reservoirs in order to assure a better understanding of the physicochemical phenomena that accompany the gas injection process. The chemical composition of oils was determined by gas chromatography. All tested oils represent a medium black oil type with the density ranging from 795 to 843 g/L and the viscosity at 313 K, varying from 1.95 to 5.04 mm/s. The content of heavier components C25+ is up to 17 wt. %. CO2–oil MMP (Minimum Miscibility Pressure) was calculated in a CHEMCAD simulator using the Soave–Redlich–Kwong equation of state (SRK EoS). The oil composition was defined as a mixture of n-alkanes. Relatively low MMP values (ca. 8.3 MPa for all tested oils at 313 K) indicate a high potential of the EOR method, and make this geological CO2 storage form more attractive to the industry. For reservoir brines, the content of the main ions was experimentally measured and CO2 solubility under reservoir conditions was calculated. The reservoir brines showed a significant variation in properties with total dissolved solids contents varying from 17.5 to 378 g/L. CO2 solubility in brines depends on reservoir conditions and brine chemistry. The highest calculated CO2 solubility is 1.79 mol/kg, which suggest possible CO2 storage in aquifers.

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Experimental study of CO2 solubility in high concentration MEA solution for intensified solvent-based carbon capture

MATEC Web of Conferences ◽

10.1051/matecconf/201927201004 ◽

2019 ◽

Vol 272 ◽

pp. 01004 ◽

Cited By ~ 1

Author(s):

Eni Oko ◽

Toluleke E. Akinola ◽

Chin-Hung Cheng ◽

Meihong Wang ◽

Jian Chen ◽

...

Keyword(s):

Carbon Capture ◽

Process Intensification ◽

Solubility Data ◽

High Concentration ◽

Co2 Solubility ◽

Capture Process ◽

Process Economics ◽

Extended Uniquac ◽

Electrolyte Nrtl ◽

Capture Techniques

The solvent-based carbon capture process is the most matured and economical route for decarbonizing the power sector. In this process, aqueous monoethanolamine (MEA) is commonly used as the solvent for CO2 scrubbing from power plant and industrial flue gases. Generally, aqueous MEA with 30 wt% (or less) concentration is considered the benchmark solvent. The CO2 solubility data in aqueous MEA solution, used for modelling of the vapour-liquid equilibria (VLE) of CO2 in MEA solutions, are widely published for 30 wt% (or less) concentration. Aqueous MEA with higher concentrations (from 40 to 100 wt%) is considered in solvent-based carbon capture designs with techniques involving process intensification (PI). PI techniques could improve the process economics and operability of solvent-based carbon capture. Developing PI for application in capture process requires CO2 solubility data for concentrated MEA solutions. These data are however limited in literature. The modelling of the vapour-liquid equilibria (VLE) of CO2 in MEA solutions for PI-based solvent capture techniques involving stronger MEA solution of about 80 wt% concentration requires solubility data at the concentration. In this study, the data for 80 wt% MEA is presented for 40,60, 100 and 120oC. The experimental technique and analytical procedure in this study were validated by comparing the measurements for 30 wt% MEA with data from the literature. The data from this study can be fitted to VLE models such as electrolyte NRTL, extended UNIQUAC etc. which is an important component of solvent-based capture model using MEA as the solvent. More accurate VLE models will improve the prediction accuracy of capture level, rich loading etc. using PI-based solvent-based capture model.

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Carbon Capture Utilization for Biopolymer Foam Manufacture: Thermal, Mechanical and Acoustic Performance of PCL/PHBV CO2 Foams

Polymers ◽

10.3390/polym13152559 ◽

2021 ◽

Vol 13 (15) ◽

pp. 2559

Author(s):

Kayode E. Oluwabunmi ◽

Weihuan Zhao ◽

Nandika D’Souza

Keyword(s):

Carbon Capture ◽

Mechanical Performance ◽

Ecological Impact ◽

Co2 Solubility ◽

Scanning Calorimetry ◽

Binary Blends ◽

Acoustic Performance ◽

Closed Cell ◽

The Impact ◽

Low Solubility

Biopolymer foams manufactured using CO2 brings a novel intersection for economic, environmental, and ecological impact. PHBV has a low solubility in CO2 while PCL has a high CO2 solubility. In this paper, PCL is used to blend into PBHV and unfoamed and foamed systems are examined. Foaming the binary blends at two depressurization stages with subcritical CO2 as the blowing agent, produced open-cell and closed-cell foams with varying cellular architecture at different PHBV concentrations. Differential Scanning Calorimetry results showed that a reduction in miscibility occurred as the concentration of PHBV increased in PCL matrix, while Scanning Electron Microscopy results showed the occurrence of bimodal cellular properties in some of the foam fractions, which improved their performance properties significantly. The results on the acoustic performance showed limited impact from foaming over the unfoamed blends but mechanical performance of foams showed a significant impact from PHBV presence in PCL. Thermal performance reflected that foams were affected by the blend thermal conductivity, but the impact was significantly higher in the foams than in the unfoamed blends.

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CO2 Solubility in Organophosphate Physical Solvents Wherein Alkyl Groups Are Replaced with Poly(Ethylene Glycol) Groups

10.26434/chemrxiv.11348051 ◽

2019 ◽

Author(s):

Robert Thompson ◽

Jeffrey T. Culp ◽

Surya Prakash Tiwari ◽

Wei Shi ◽

Nicholas Siefert ◽

...

Keyword(s):

Ethylene Glycol ◽

Carbon Capture ◽

Co2 Absorption ◽

Computational Studies ◽

Poly Ethylene Glycol ◽

Co2 Solubility ◽

Fractional Free Volume ◽

Interaction Sites ◽

Alkyl Groups ◽

Poly Ethylene

Previous success in improving the CO2 capacity of physical solvents for pre-combustion carbon capture by imparting poly(ethylene glycol) (PEG) functionality led us to compare tributyl phosphate (TBP), tri-isobutyl phosphate (TiBP) and three analogous organophosphate solvents in which the length of PEG-substitution was varied. The PEG-substituted solvents proved to have acceptable densities and viscosities for the application of interest, but all three solvents showed poorer CO2 absorption than TBP or TiBP. Inclusion of hydrophilic PEG groups in solvents (1) – (3) also led to the undesired absorption of larger amounts of water from humidified N2 compared to TBP and TiBP. Computational studies of the analogous organophosphate solvents revealed that all solvents had the lowest partial negative charges, closest CO2 interaction, and largest CO2 interaction energy at the double bonded phosphoryl O atom. The fractional free volumes were computed and was found to be largest for TiBP and grew progressively smaller as the length of the PEG group grew longer in solvents (1) – (3). Although introducing PEG groups to these molecules increased the number of interaction sites with CO2, solvents (1) – (3) showed poorer CO2 absorption than TBP and TiBP due to their decreased solvent fractional free volume.

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CO2 Solubility in Organophosphate Physical Solvents Wherein Alkyl Groups Are Replaced with Poly(Ethylene Glycol) Groups

10.26434/chemrxiv.11348051.v1 ◽

2019 ◽

Author(s):

Robert Thompson ◽

Jeffrey T. Culp ◽

Surya Prakash Tiwari ◽

Wei Shi ◽

Nicholas Siefert ◽

...

Keyword(s):

Ethylene Glycol ◽

Carbon Capture ◽

Co2 Absorption ◽

Computational Studies ◽

Poly Ethylene Glycol ◽

Co2 Solubility ◽

Fractional Free Volume ◽

Interaction Sites ◽

Alkyl Groups ◽

Poly Ethylene

Previous success in improving the CO2 capacity of physical solvents for pre-combustion carbon capture by imparting poly(ethylene glycol) (PEG) functionality led us to compare tributyl phosphate (TBP), tri-isobutyl phosphate (TiBP) and three analogous organophosphate solvents in which the length of PEG-substitution was varied. The PEG-substituted solvents proved to have acceptable densities and viscosities for the application of interest, but all three solvents showed poorer CO2 absorption than TBP or TiBP. Inclusion of hydrophilic PEG groups in solvents (1) – (3) also led to the undesired absorption of larger amounts of water from humidified N2 compared to TBP and TiBP. Computational studies of the analogous organophosphate solvents revealed that all solvents had the lowest partial negative charges, closest CO2 interaction, and largest CO2 interaction energy at the double bonded phosphoryl O atom. The fractional free volumes were computed and was found to be largest for TiBP and grew progressively smaller as the length of the PEG group grew longer in solvents (1) – (3). Although introducing PEG groups to these molecules increased the number of interaction sites with CO2, solvents (1) – (3) showed poorer CO2 absorption than TBP and TiBP due to their decreased solvent fractional free volume.

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Carbon Capture from Biogas by Deep Eutectic Solvents: A COSMO Study to Evaluate the Effect of Impurities on Solubility and Selectivity

Clean Technologies ◽

10.3390/cleantechnol3020029 ◽

2021 ◽

Vol 3 (2) ◽

pp. 490-502

Author(s):

Thomas Quaid ◽

M. Toufiq Reza

Keyword(s):

Hydrogen Bond ◽

Ethylene Glycol ◽

Ammonium Chloride ◽

Carbon Capture ◽

Infinite Dilution ◽

Choline Chloride ◽

Deep Eutectic Solvents ◽

Decanoic Acid ◽

Co2 Solubility ◽

Hydrogen Bond Acceptor

Deep eutectic solvents (DES) are compounds of a hydrogen bond donor (HBD) and a hydrogen bond acceptor (HBA) that contain a depressed melting point compared to their individual constituents. DES have been studied for their use as carbon capture media and biogas upgrading. However, contaminants’ presence in biogas might affect the carbon capture by DES. In this study, conductor-like screening model for real solvents (COSMO-RS) was used to determine the effect of temperature, pressure, and selective contaminants on five DES’ namely, choline chloride-urea, choline chloride-ethylene glycol, tetra butyl ammonium chloride-ethylene glycol, tetra butyl ammonium bromide-decanoic acid, and tetra octyl ammonium chloride-decanoic acid. Impurities studied in this paper are hydrogen sulfide, ammonia, water, nitrogen, octamethyltrisiloxane, and decamethylcyclopentasiloxane. At infinite dilution, CO2 solubility dependence upon temperature in each DES was examined by means of Henry’s Law constants. Next, the systems were modeled from infinite dilution to equilibrium using the modified Raoults’ Law, where CO2 solubility dependence upon pressure was examined. Finally, solubility of CO2 and CH4 in the various DES were explored with the presence of varying mole percent of selective contaminants. Among the parameters studied, it was found that the HBD of the solvent is the most determinant factor for the effectiveness of CO2 solubility. Other factors affecting the solubility are alkyl chain length of the HBA, the associated halogen, and the resulting polarity of the DES. It was also found that choline chloride-urea is the most selective to CO2, but has the lowest CO2 solubility, and is the most polar among other solvents. On the other hand, tetraoctylammonium chloride-decanoic acid is the least selective, has the highest maximum CO2 solubility, is the least polar, and is the least affected by its environment.

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