Time- and Pressure-Dependent Gas Diffusion in a Nanoconfined Liquid Phase

Xu, Lijiang; Li, Mingzhe; Lu, Weiyi

doi:10.1021/acs.jpcc.0c11318

Cited by 4 publications

(2 citation statements)

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“…We have seen this in the simpler case of aqueous solvents in both porous silica frameworks and zeolites, , where the diffusion rates are slowed and intermolecular structure becomes more structured under confinement. In particular, nanoconfinement can limit diffusion of dissolved ions and gas molecules, as seen in a water molecule diffusion pathway in a nanoporous silica gel structure in Figure c. , In PLs, gases need to diffuse through the solvent to enter the porous hosts for adsorption, a process that could be substantially hindered in a nanoconfined solvent. Alternatively, nanoconfinement is associated with incomplete packing of solvent molecules so that a lower solvent density occurs at the solvent–host interface.…”

Section: Future Needs and Research Directionsmentioning

confidence: 99%

Porous Liquids: Computational Design for Targeted Gas Adsorption

Rimsza

Nenoff

2022

ACS Appl. Mater. Interfaces

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In this Perspective, we present the unique gas adsorption capabilities of porous liquids (PLs) and the value of complex computational methods in the design of PL compositions. Traditionally, liquids only contain transient pore space between molecules that limit long-term gas capture. However, PLs are stable fluids that that contain permanent porosity due to the combination of a rigid porous host structure and a solvent. PLs exhibit remarkable adsorption and separation properties, including increased solubility and selectivity. The unique gas adsorption properties of PLs are based on their structure, which exhibits multiple gas binding sites in the pore and on the cage surface, varying binding mechanisms including hydrogen-bonding and π–π interactions, and selective diffusion in the solvent. Tunable PL compositions will require fundamental investigations of competitive gas binding mechanisms, thermal effects on binding site stability, and the role of nanoconfinement on gas and solvent diffusion that can be accelerated through molecular modeling. With these new insights PLs promise to be an exceptional material class with tunable properties for targeted gas adsorption.

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Section: Future Needs and Research Directionsmentioning

confidence: 99%

Porous Liquids: Computational Design for Targeted Gas Adsorption

Rimsza

Nenoff

2022

ACS Appl. Mater. Interfaces

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“…This interesting difference implies that solvent molecules may play a vital role in the dynamical mechanism of CO 2 adsorption and diffusion in POC-based porous liquids. Previous studies on the diffusion dynamics of water molecules into a nanoporous silica gel structure demonstrated that nanoconfined structures have the ability to limit the diffusion process of gas and ions. , However, in the POC-based type III porous liquids, it is less understood how the nanoconfined structure at the interface between the solvent and the porous host affects the gas and solvent diffusion dynamics. It is reasonable to suggest that the diffusion mechanisms of gas entering the inside of the porous host in POC-based porous liquids are more complicated.…”

Section: Introductionmentioning

confidence: 99%

The Role of the Nanoconfinement Effect in the Adsorption of Carbon Dioxide by Porous Liquids

Li,

Yuan

2024

ACS Sustainable Chem. Eng.

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Porous liquids based on porous organic cages (POCs) have attracted much attention recently due to their notable gas adsorption and separation ability. Compared with well-developed type II porous liquids, POC-based type III porous liquids were less explored and understood, especially those POCs solvated in ionic liquids. A previous experimental study showed that the POC cluster solvated in different ionic liquids presented different CO2 capacities, while the mechanism behind the molecular level is unknown. The CO2 diffusion mechanism needs to be further uncovered to guide solvent screening for the POC-based type III porous liquids. In this study, two porous liquid systems with the same POC cluster solvated in different ionic liquids were investigated through computational methods. The CO2 capacity of porous liquids composed of the POC cluster and [BPy]+[NTf2]− (BPy_NTf2) is higher than that of the consisted POC cluster and [BMIM]+[NTf2]− (BMIM_NTf2), which is supported by the experimental results. The detailed dynamical and structural analyses demonstrated that the CO2 diffusion rate was lowered by the interface between the solvent and the POC cluster in both systems. Moreover, in the BMIM_NTf2 system, the ring part of cation molecules concentrated above the cage window efficiently hinders the CO2 entering the POC cluster inside, which explains the difference in the CO2 capacity in the two systems. The observed nanoconfinement effect at the interface between the solvent and the POC cluster surface challenged the assumption that chemical groups of solvent molecules entered inside cages, leading to a steric effect on the CO2 diffusion dynamics. Our findings provide new insight into how the nanoconfined structure impacts the CO2 adsorption dynamics in porous liquids. This may contribute to the future screening or designing of solvents for POC-based type III porous liquids.

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Mechanical Energy Absorption of Metal–Organic Frameworks

Sun

Jiang

2023

Mechanical Behaviour of Metal – Organic Framework Materials

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The absorption of mechanical energy is becoming a promising application of MOF materials, which is important to the protection from damages and injuries associated with mechanical impact, vibration, or explosion. MOFs can absorb energy through solid–liquid interaction in nanopores or framework deformation under mechanical pressure. Energy absorption through these mechanisms can be amplified by the high surface area and porosity of MOFs and achieve a higher energy density than conventional energy absorption materials. For example, the pressurised intrusion of a non-wetting liquid into MOF nanopores can absorb impact energy by generating a large solid–liquid interface, and the structural transition or plastic deformation of MOFs can also be exploited for energy absorption under extreme conditions. This chapter provides an overview of these energy absorption mechanisms and the performance of different materials, connecting the fundamental science of MOF mechanics to practical engineering solutions.

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Time- and Pressure-Dependent Gas Diffusion in a Nanoconfined Liquid Phase

Cited by 4 publications

References 36 publications

Porous Liquids: Computational Design for Targeted Gas Adsorption

Porous Liquids: Computational Design for Targeted Gas Adsorption

The Role of the Nanoconfinement Effect in the Adsorption of Carbon Dioxide by Porous Liquids

Mechanical Energy Absorption of Metal–Organic Frameworks

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