Gas Separation by Polymer Membranes

Pullumbi, Pluton

doi:10.1002/9781118906842.ch13

Cited by 4 publications

(2 citation statements)

References 96 publications

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“…Owing to largely growing demand for natural gas, the effective desulfurization is attracting increasing research interests from industrial and academic fields . Techniques for the removal of sulfide substances from natural gas include absorption, catalytic conversion, adsorption, membrane separation, and others . Selective dissolution-driven absorption has been most widely applied in the purification of natural gas in a mature and cost-effective manner .…”

Section: Introductionmentioning

confidence: 99%

Unveiling the Quantitative Relationships between Electron Distribution and Steric Hindrance of Organic Amines and Their Reaction Rates with Carbonyl Sulfur: A Theoretical Calculation Investigation

Liu,

Chen,

Guo

et al. 2023

J. Phys. Chem. A

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The removal of carbonyl sulfide (COS) commonly contained in natural gas is of great significance but still very challenging via a widely employed absorption process due to its low reactivity and solubility in various commercial solvents. Artificial intelligence (AI) is playing an increasingly important role in the exploration of desulfurization solvents. However, practically feasible AI models still lack a thorough understanding of the reaction mechanisms. Machine learning (ML) models established on chemical mechanisms exhibit enhanced chemical interpretability and prediction performance. In this study, we constructed a series of solvent molecules with varying functional groups, including linear aliphatic amines, cyclic aliphatic amines, and aromatic amines and proposed a three-step reaction pathway to dissect the effects of charge and steric hindrance of different substituents on their reaction rates with COS. Chemical descriptors, based on electrostatic potential (ESP), average local ionization energy (ALIE) theory, Hirshfeld charges, and Fukui functions, were used to correlate and predict the electrophilic reactivity of amine groups with COS. Substituents influence the reaction rate by changing the attraction interaction of amine groups to COS molecules and the electron rearrangement in the electrophilic reaction. Furthermore, they have more pronounced steric effects on the reaction rate in the linear amines. The descriptors N_ALIE and q(N) were found to be crucial in predicting the reactivity of amine groups with COS. Present study provides a comprehensive understanding of the reaction mechanisms of COS with amine compounds, offers specific chemical principles for the development of chemistry-driven ML models, sheds light on other types of electrophilic reactions occurring on amine and phosphine groups, and guides the development of chemical solvents in gas absorption processes.

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Section: Introductionmentioning

confidence: 99%

Unveiling the Quantitative Relationships between Electron Distribution and Steric Hindrance of Organic Amines and Their Reaction Rates with Carbonyl Sulfur: A Theoretical Calculation Investigation

Liu,

Chen,

Guo

et al. 2023

J. Phys. Chem. A

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“…contained in fuel gases are toxic and corrosive and cause serious environmental problems . Generally, they can be removed by several industrial processes such as absorption involving solvents, selective adsorption using solid materials, membrane separation, and biological treatment . Physico-chemical dissolution-driven absorption is the most widely applied method for the purification of a wide range of fuel gases in a mature and cost-effective manner …”

Section: Introductionmentioning

confidence: 99%

Revealing the Structure–Interaction–Dissolubility Relationships through Computational Investigation Coupled with Solubility Measurement: Toward Solvent Design for Organosulfide Capture

Liu

Chen

Jiang

et al. 2022

Ind. Eng. Chem. Res.

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Understanding the complex relationships among molecular structures, weak solute–solvent interactions, and dissolving affinity is fundamentally important to successfully identify potential solvents from a large chemical space for diverse absorption capture and separation. In this study, a series of compounds including alkanolamines, amines with cyclic substituents, etheramines, polyamines, sulfonamides, and several commercial physical absorption solvents were selected and methyl mercaptan (MeSH) was used as a model organosulfide for both the quantum chemistry calculation and solubility measurement. The weak intermolecular interactions within different solvent–solute systems were examined by using reduced density gradient and quantum theory of atoms in molecules analyses. The relationship between the structural characteristics of the solvents and their interactions with MeSH was revealed, and the intermolecular interaction is correlated to the dissolubility of MeSH-in-solvent. Rules for designing molecules were proposed and used to guide the generation of a potential solvent with enhanced dissolving affinity to MeSH, 1-(2-(diethylamino)ethoxy)butan-2-amine. It is indicated that the designed compound has stronger intermolecular interaction with MeSH as compared to the screened solvent candidate. The present study enables efficient molecular exploration and design of solvent candidates for absorption capture of diverse environmental unfriendly compounds as well as wide separation applications based on selective dissolving.

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Gas Separations with Zeolite Membranes

2019

Microporous Materials for Separation Membranes

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Gas Separation by Polymer Membranes

Cited by 4 publications

References 96 publications

Unveiling the Quantitative Relationships between Electron Distribution and Steric Hindrance of Organic Amines and Their Reaction Rates with Carbonyl Sulfur: A Theoretical Calculation Investigation

Unveiling the Quantitative Relationships between Electron Distribution and Steric Hindrance of Organic Amines and Their Reaction Rates with Carbonyl Sulfur: A Theoretical Calculation Investigation

Revealing the Structure–Interaction–Dissolubility Relationships through Computational Investigation Coupled with Solubility Measurement: Toward Solvent Design for Organosulfide Capture

Gas Separations with Zeolite Membranes

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