Quantum chemistry calculation and experimental study of CO2/CH4 and functional group interactions for the design of solubility selective membrane materials

Yu, Decai; Matteucci, Scott; Stangland, Eric E.; Calverley, Edward M.; Wegener, H. W.; Anaya, Denise

doi:10.1016/j.memsci.2013.03.052

Cited by 18 publications

(16 citation statements)

References 21 publications

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“…Thus, as the carboxylic acid in HCPIM is a Lewis acid, effective interactions with CO 2 is possible by Lewis acid−base interactions. 21 This strong affinity for CO 2 is also described by two very strong interactions, which are strong O (CO 2 ) •••H (COOH) hydrogen bonding and electrostatic interaction (C (CO 2 ) •••O (COOH) ). 22 To verify the increased CO 2 affinity of HCPIM, CO 2 sorption isotherms were obtained for PIM-1 and PIM-COOH-360h at 273 and 298 K, as shown in Figure 4, and the isosteric heat of adsorption (Q st ) of each polymer was calculated.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO₂-Selective Polymer Membranes

et al. 2017

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Carboxylate-functionalized polymers of intrinsic microporosity (PIMs) are promising materials for gas separation application. However, highly carboxylate-functionalized PIMs (HCPIMs) have not been reported owing to overlooked intermediate products. Herein, we successfully prepared HCPIMs (∼92 mol % of carboxylic acid group) through a prolonged alkaline hydrolysis process (360 h). HCPIMs were found to be soluble in various organic solvents, such as tetrahydrofuran and dimethyl sulfoxide, and then free-standing HCPIM membranes could be prepared by the common solution casting method. The HCPIM membranes were found to have smaller interchain distances and higher CO2 affinity than original PIM-1 films. For example, small gas molecules, such as carbon dioxide, were effectively separated due to the enhanced diffusivity selectivity combined with the smaller cavity size. Further, strong interactions between carbon dioxide and the carboxylic acid groups increased solubility selectivity. These synergetic effects endowed the HCPIM membrane with a selectivity of 53.6 for CO2/N2 separation, the highest among reported chemically modified PIMs.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO₂-Selective Polymer Membranes

et al. 2017

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“…Water dense areas dissolve more CO 2 as this specie is more polar compared to N 2 . A more highly charged nanocellulose surface will also by itself attract more CO 2 (Yu et al, 2013). If it is assumed that CNC has the best dispersability, this may explain why P-CNF and H-CNF still improve the membrane performance.…”

Section: Discussionmentioning

confidence: 99%

PVA/nanocellulose nanocomposite membranes for CO2 separation from flue gas

Torstensen

Helberg

Deng

et al. 2019

International Journal of Greenhouse Gas Control

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In this paper, we explore the use of nanocelluloses as an additive to poly (vinyl alcohol) (PVA) nanocomposite membranes for CO 2 /N 2 mixed-gas separation. Our findings are that several types of nanocellulose can be used to improve membrane performance. PVA/cellulose nanocrystals (CNC) nanocomposite membranes have the most promising performance, with increased CO 2 permeance (127.8 ± 5.5 GPU) and increased CO 2 /N 2 separation factor (39 ± 0.4) compared to PVA composite membranes, with permeance 105.5 ± 1.9 GPU and separation factor 36 ± 0.5. The performance of PVA/CNC membranes is similar compared to PVA/carbon nanotubes (CNTs) membranes shown earlier. Thus, CNTs can be replaced by CNC that is biodegradable and non-toxic. Investigating several different nanocellulose types reveal that a high nanocellulose charge and small nano-cellulose particles are important nanocellulose traits that improve membrane performance.

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“…Of particular interest are carboxylic acid PIMs due to their potential ability to enhance both CO 2 sorption and diffusion selectivity . In terms of sorption selectivity, Lewis interactions of the CO 2 oxygen (Lewis base) with the carboxylic acid group or hydrogen bonding between CO 2 and the carboxylic acid can improve sorption selectivity. ,, Likewise, diffusion selectivity can be increased through either inter or intrachain hydrogen bonding, which can result in reduced chain spacing for PIM-COOH . Thus, this polymer functionalization enables direct probing of the influence of chemistry on the sorption and diffusion components of transport.…”

Section: Introductionmentioning

confidence: 99%

Facile and Time-Efficient Carboxylic Acid Functionalization of PIM-1: Effect on Molecular Packing and Gas Separation Performance

Rodriguez

Qian

et al. 2020

Macromolecules

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An optimized acid hydrolysis method was developed to yield carboxylic acid-functionalized PIM-1 (PIM-COOH) with >89% conversion in 48 h using a postpolymerization reaction of PIM-1. Physical characterization of PIM-1 and PIM-COOH revealed that the average size of free volume elements in PIM-COOH decreased relative to that in PIM-1. Compared to PIM-1, PIM-COOH showed a significant increase in CO2- and H2-based selectivities with a corresponding decrease in permeabilities and sorption capacities for all gases considered. The dual-mode sorption model, time-lag method, and sorption–diffusion model were applied to glean molecular-level insights into diffusion and sorption in these polymers. Results indicate that improvements in selectivities for CO2-based gas pairs for PIM-COOH are primarily driven by diffusion selectivity and that PIM-COOH displays transport behavior consistent with the sorption–diffusion model. To better understand performance under more realistic conditions, pure- and mixed-gas permeation values for CO2/CH4 are reported for a 330 day aged PIM-COOH sample.

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Quantum chemistry calculation and experimental study of CO2/CH4 and functional group interactions for the design of solubility selective membrane materials

Cited by 18 publications

References 21 publications

Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO₂-Selective Polymer Membranes

Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO₂-Selective Polymer Membranes

PVA/nanocellulose nanocomposite membranes for CO2 separation from flue gas

Facile and Time-Efficient Carboxylic Acid Functionalization of PIM-1: Effect on Molecular Packing and Gas Separation Performance

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Quantum chemistry calculation and experimental study of CO2/CH4 and functional group interactions for the design of solubility selective membrane materials

Cited by 18 publications

References 21 publications

Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO2-Selective Polymer Membranes

Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO2-Selective Polymer Membranes

PVA/nanocellulose nanocomposite membranes for CO2 separation from flue gas

Facile and Time-Efficient Carboxylic Acid Functionalization of PIM-1: Effect on Molecular Packing and Gas Separation Performance

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Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO₂-Selective Polymer Membranes

Highly Carboxylate-Functionalized Polymers of Intrinsic Microporosity for CO₂-Selective Polymer Membranes