Assessment of novel solvent system for CO2 capture applications

Sharif, Maimoona; Fan, Huifeng; Wang, Xiaomei; Yu, Yunsong; Zhang, Tingting; Zhang, Zaoxiao

doi:10.1016/j.fuel.2022.127218

Cited by 20 publications

(6 citation statements)

References 68 publications

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“…The system underwent geometric optimization before formal simulation, with a convergence tolerance of 0.0001 kcal /mol for energy, 0.005 kcal /mol/Å for force, 0.005 GPa for pressure, and 5e –5 Å for displacement. Simulations were conducted using both the NVE (number of molecules, volume, and total energy) and NVT (number of atoms, volume, and temperature) ensembles, controlled by the Nose mass parameter, a time step of 1 fs, and a total duration of 200 ps 17 . Radial distribution functions (RDFs) were employed to assess the spatial distribution of different anions, providing the probability of an anion within a specified radius centered on the Ca 2+ ion 18 …”

Section: Methodsmentioning

confidence: 99%

“…Simulations were conducted using both the NVE (number of molecules, volume, and total energy) and NVT (number of atoms, volume, and temperature) ensembles, controlled by the Nose mass parameter, a time step of 1 fs, and a total duration of 200 ps. 17 Radial distribution functions (RDFs) were employed to assess the spatial distribution of different anions, providing the probability of an anion within a specified radius centered on the Ca 2+ ion. 18…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

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Optimization of calcium carbide residue utilization for producing high‐quality calcium carbonate

Yang,

Li,

Xun

et al. 2023

Greenhouse Gases

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In light of the current situation where the utilization of calcium carbide slag yields low profits but holds significant potential for reducing carbon emissions, ammonium acetate was employed to leach calcium carbide slag. It also played a crucial role in regulating the products of indirect carbon dioxide carbonation when mixed with glycine and lye. Ammonium acetate's significance underscores its dual role in both the leaching and carbonation processes. This process yielded calcium carbonate with particle sizes smaller than 100 nm, with a purity of 98% and a single vaterite phase. The calcium carbide residue demonstrated an impressive CO2 uptake rate of 23.5%. Ammonium acetate exhibited an efficiency of 79.2% as a leaching agent. The ammonium acetate method demonstrated enhanced environmental friendliness and facilitated a more efficient carbon uptake rate of 23.5% compared to conventional indirect methods. Furthermore, the addition of lye, glycine, and ammonium acetate effectively extended the nucleation time of the calcium carbonate crystals and induced the formation of more vaterite intermediates with smaller particle sizes. The influence mechanism of compound additives on the carbonation reaction was revealed through kinetic analysis and molecular dynamics. This innovative approach offers a promising avenue for simultaneously treating solid waste and reducing CO2 emission. © 2023 Society of Chemical Industry and John Wiley & Sons, Ltd.

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Section: Methodsmentioning

confidence: 99%

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Optimization of calcium carbide residue utilization for producing high‐quality calcium carbonate

Yang,

Li,

Xun

et al. 2023

Greenhouse Gases

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“…Finally, the model leverages the We applied the developed model to predict the HLC of compounds related to CCS and SOA. Amines and their degradation products from CCS, along with dicarboxylic acid related to SOA, were sourced from the literature [35,36]. The results of the predicted HLC values are presented in Table 5.…”

Section: Model Comparison and Applicationmentioning

confidence: 99%

Machine Learning Approach for the Estimation of Henry’s Law Constant Based on Molecular Descriptors

Ullah,

Shaheryar,

Lim

2024

Atmosphere

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In atmospheric chemistry, the Henry’s law constant (HLC) is crucial for understanding the distribution of organic compounds across gas, particle, and aqueous phases. Quantitative structure–property relationship (QSPR) models described in scientific research are generally tailored to specific groups or categories of substances and are often developed using a limited set of experimental data. This study developed a machine learning model using an extensive dataset of experimental HLCs for approximately 1100 organic compounds. Molecular descriptors calculated using alvaDesc software (v 2.0) were used to train the models. A hybrid approach was adopted for feature selection, ensuring alignment with the domain knowledge. Based on the root mean squared error (RMSE) of the training and test data after cross-validation, Gradient Boosting (GB) was selected as a model for predicting HLC. The hyperparameters of the selected model were optimized using the automated hyperparameter optimization framework Optuna. The impact of features on the target variable was assessed using the SHapley Additive exPlanations (SHAP). The optimized model demonstrated strong performance across the training, evaluation, and test datasets, achieving coefficients of determination (R2) of 0.96, 0.78, and 0.74, respectively. The developed model was used to estimate the HLC of compounds associated with carbon capture and storage (CCS) emissions and secondary organic aerosols.

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“…Therefore, it is crucial to address carbon dioxide emissions from the flue gas of coal-fired power plants. One of the most efficient methods for carbon reduction is chemical absorption, which is a proven technology for carbon capture and storage (CCS). − Organic amines, such as ethanolamine (MEA), are a mature class of chemical absorbents on the market, with the advantages of large treatment capacity and high absorption rate. However, conventional organic amines still suffer from several disadvantages that limit their industrialization.…”

Section: Introductionmentioning

confidence: 99%

Phase Change Study of a New Two-Phase Absorbent Based on DAP

Gu,

Hou,

Jin

et al. 2024

J. Phys. Chem. B

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In order to overcome the drawbacks of conventional absorbents, which exhibit slow absorption rates and low absorption loads, this study suggests enhancing the absorbent system for CO 2 absorption by incorporating a nonaqueous solvent into 1,3-propanediamine (DAP) and tetramethylethylenediamine (TMEDA), resulting in a two-phase system. The mechanism of solvent absorption of CO 2 was investigated using nuclear magnetic resonance (NMR) carbon spectroscopy. By comparing the absorption load, fraction ratio, and viscosity of different absorbents after absorbing carbon dioxide, the two-phase absorbents with good performance were selected. The poor water absorbent consisting of the DAP/TMEDA system exhibited an absorption load of 3.8 mol/kg, surpassing that of the conventional 30% ethanolamine solution. A nonaqueous solvent is added to the system to replace some of the water to reduce the fraction. After adding different nonaqueous solvents, the phase separation system was screened after 2 h of CO 2 absorption. The system with good performance was tested for the absorption of the solution under different amine concentration and water concentration tests. It is found that the absorption load of the DAP/TMEDA/diglyme system is 3.2 mol/kg, but the fraction can be reduced to 38%. The significant reduction in rich phase volume is beneficial for reducing the size and cost of regeneration tower. According to NMR detection and quantum chemical calculations, it was found that DAP/TMEDA absorbs carbon dioxide to form carbamate. DAP acts as the main absorbent, while TMEDA and nonaqueous solvents do not participate in the absorption reaction. Nonaqueous solvents were found to accelerate the solution phase separation due to the salt precipitation reaction.

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Assessment of novel solvent system for CO2 capture applications

Cited by 20 publications

References 68 publications

Optimization of calcium carbide residue utilization for producing high‐quality calcium carbonate

Optimization of calcium carbide residue utilization for producing high‐quality calcium carbonate

Machine Learning Approach for the Estimation of Henry’s Law Constant Based on Molecular Descriptors

Phase Change Study of a New Two-Phase Absorbent Based on DAP

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