Deep learning–assisted phase equilibrium analysis for producing natural hydrogen

International Journal of Hydrogen Energy, Journal Year: 2023, Volume and Issue: 50, P. 473 - 486

Published: Sept. 26, 2023

Language: Английский

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Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications

Chemical Reviews, Journal Year: 2023, Volume and Issue: 124(2), P. 248 - 317

Published: Dec. 18, 2023

The unique physicochemical properties, flexible structural tunability, and giant chemical space of ionic liquids (ILs) provide them a great opportunity to match different target properties work as advanced process media. crux the matter is how efficiently reliably tailor suitable ILs toward specific application. In this regard, computer-aided molecular design (CAMD) approach has been widely adapted cover family high-profile chemicals, that is, perform IL (CAILD). This review discusses past developments have contributed state-of-the-art CAILD provides perspective about future works could pursue acceleration practical application ILs. broad context CAILD, key aspects related forward structure–property modeling reverse are overviewed. For former task, diverse representations, algorithms, well representative models on physical thermodynamic among others introduced. latter formulating scenarios summarized. Beyond substantial progress made, some perspectives move step finally provided.

Language: Английский

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Natural gas sweetening using tailored ionic liquid-methanol mixed solvent with selective removal of H2S and CO2

Chemical Engineering Journal, Journal Year: 2023, Volume and Issue: 476, P. 146424 - 146424

Published: Oct. 5, 2023

Natural gas is often preferred in various energy applications due to its many advantages over conventional fossil fuels such as oil and coal. However, the removal of pollutants from natural gas, particularly hydrogen sulfide (H2S) carbon dioxide (CO2), requires complex treatment strategies, significantly impacting cost production. In this work, we propose a mixed solvent combining ionic liquid (IL) methanol, which can selectively simultaneously remove H2S CO2 by customizing IL structure ratio solvent. This purification process offers improved efficiency savings compared traditional methods. To determine optimal solvent, computer-aided design method was employed. Through solving formulated MINLP problem, 1-methyl pyridinium trifluoroacetate ([C1OHPy][TFA]) identified having highest affinity for H2S, making it suitable use IL-methanol Furthermore, upgrading high-sulfur using simulated evaluated, comparing benchmark (Rectisol) process. The results demonstrate that achieved 55.57 % power reduced annual total (TAC) 23.90 Rectisol These findings highlight significant potential our tailored

Language: Английский

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An Overview of Flue Gas SO₂ Capture Technology Based on Absorbent Evaluation and Process Intensification

Industrial & Engineering Chemistry Research, Journal Year: 2024, Volume and Issue: 63(14), P. 6066 - 6086

Published: March 29, 2024

Highly efficient and low-energy SO2 capture technology is a key measure to control pollution sulfur supply side demand-side balancing. This paper reviews the current development of by chemical absorption from two aspects absorbent process enhancement. The mechanism various absorbents are first described, it was divided into aqueous solvents nonaqueous solvents. Four prediction models for capacity different proposed, providing an effective tool selection absorbents. advantages, bottlenecks, directions each analyzed. diversity organic amines provides possibility enhancing market competitiveness amine solutions in solvents, while high energy consumption regeneration disadvantage. ionic amino acid solution reduces volatilization components has better potential than solution. greatest advantage avoidance ineffective latent heat consumption. High-throughput screening become bridge application industrial processes. Finally, intensification strategy discussed, which solvent can avoid consumption, equipment improve efficiency gas–liquid mass transfer matching recover available system. comprehensive evaluation based on primary task promote promising It hoped that this provide reference

Language: Английский

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Unlocking the One-Step Recovery of Solid S8 Products through Sulfur Electro-Oxidation in an Acidic Media

Applied Catalysis B Environment and Energy, Journal Year: 2024, Volume and Issue: 358, P. 124386 - 124386

Published: Dec. 1, 2024

Language: Английский

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Prediction of nitrogen solubility in ionic liquids by machine learning methods based on COSMO-derived descriptors

Chemical Engineering Science, Journal Year: 2023, Volume and Issue: 284, P. 119482 - 119482

Published: Nov. 7, 2023

Language: Английский

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An Interpretable Solute–Solvent Interactive Attention Module Intensified Graph-Learning Architecture toward Enhancing the Prediction Accuracy of an Infinite Dilution Activity Coefficient

Industrial & Engineering Chemistry Research, Journal Year: 2024, Volume and Issue: 63(19), P. 8741 - 8750

Published: May 1, 2024

The infinite dilution activity coefficient (γ∞) is a significant thermodynamic property for phase equilibrium prediction. Herein, solute–solvent interactive attention module proposed to intensify the graph-learning architecture construction of an accurate predictive model γ∞. can adaptively capture intermolecular information between solute and solvent. final features obtained by include overall on intra- inter-molecular temperature-dependent parameters, which are fed into dropout deep neural network make predictions. Multiview analysis performance demonstrates that exhibits superior accuracy reliability compared competitive model. Furthermore, results prove valuable chemical knowledge learned through contributes improving precision interpretability As such, ln γ∞ could provide reliable tool green solvent screening actual separation process development.

Language: Английский

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Prediction of ionic liquid surface tension via a generalized interpretable Structure‐Surface Tension Relationship model

AIChE Journal, Journal Year: 2024, Volume and Issue: 70(11)

Published: Aug. 7, 2024

Abstract Ionic liquids' (ILs) surface tension, vital in liquid interface research, faces challenges measurement methods—time‐consuming and labor‐intensive. The Structure‐Surface Tension Relationship (SSTR) is crucial for understanding the tension laws of ionic liquids, helping to predict design liquids that meet target requirements. In this study, SMILES string group contribution methods were used generate descriptors, random forest multi‐layer perceptron (MLP) models cross combined with two descriptor generation establish SSTR model, providing a comprehensive framework predicting liquids. String‐MLP excels high accuracy ( R 2 = 0.995, RMSE 0.686, AARD% 0.71%) diverse ILs' values. Meanwhile, Shapley Additive exPlanning (SHAP) method was test impact different features on model prediction, increasing transparency interpretability model.

Language: Английский

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An integrated data-driven modeling and gas emission constraints for large-scale refinery production planning framework

Process Safety and Environmental Protection, Journal Year: 2023, Volume and Issue: 182, P. 109 - 126

Published: Nov. 27, 2023

Language: Английский

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Efficient Selective Carbon Dioxide Separation via Task-Specific Ionic Liquids Incorporated in ZIF-8

Langmuir, Journal Year: 2024, Volume and Issue: 40(16), P. 8636 - 8644

Published: April 11, 2024

Owing to the rapid increase in anthropogenic emission of carbon dioxide (CO2) atmosphere, which has resulted a number global climate challenges, decrease CO2 emissions is urgently needed current scenario. This study focuses on development and characterization composites for separation. The consist two task-specific ionic liquids (TSILs), namely, tetramethylgunidinium imidazole [TMGHIM] phenol [TMGHPhO], impregnated ZIF-8. performance separation, including sorption capacity selectivity, was evaluated pristine ZIF-8 TMGHIM@ZIF-8 TMGHPhO@ZIF-8. To demonstrate thermal stability material, thermogravimetric analysis (TGA) performed. Additionally, powder X-ray diffraction (XRD) scanning electron microscopy (SEM) were utilized showcase crystal structures morphology. Fourier transform infrared spectroscopy (FTIR) BET also confirm successful incorporation TSILs into composite synthesized with demonstrated superior as compared attributed its strong attraction toward CO2, resulting higher CO2/CH4 selectivity 110 while MOFs showed 12 that 9 times than These TSILs@ZIF-8 have significant potential designing sorbent materials efficient acid gas separation applications.

Language: Английский

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