Molecular simulation of adsorption and diffusion behavior of CO2 in pyrophyllite

Li, Chunquan; Liu, Shanqi; Tian, Hui; Liang, Jian; Li, Yongbing

doi:10.1016/j.fuel.2023.128917

Cited by 6 publications

(1 citation statement)

References 84 publications

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“…Compared with the experimental methods, the molecular simulation method is a useful way to study the adsorption mechanism more directly, including molecular dynamics (MD) simulation, grand canonical Monte Carlo (GCMC) method, and density functional theory (DFT). Among these methods, MD and GCMC methods are widely used to calculate the CO 2 adsorption and diffusion characteristics. − Additionally, DFT is increasingly used to understand mechanisms in physisorption and chemisorption, − especially in the investigation of binding energies. A lot of available works have proven that molecular simulation is a powerful tool and can solve problems beyond the ability of experiments.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Diffusion Properties of Functionalized MOFs for CO₂ Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Cai,

Yu,

Huo

et al. 2024

Langmuir

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The capture of carbon dioxide (CO 2 ) from fuel gases is a significant method to solve the global warming problem. Metal−organic frameworks (MOFs) are considered to be promising porous materials and have shown great potential for CO 2 adsorption and separation applications. However, the adsorption and diffusion mechanisms of CO 2 in functionalized MOFs from the perspective of binding energies are still not clear. Actually, the adsorption and diffusion mechanisms can be revealed more intuitively by the binding energies of CO 2 with the functionalized MOFs. In this work, a combination of molecular dynamics simulation and density functional theory calculation was performed to study CO 2 adsorption and diffusion mechanisms in five different functionalized isoreticular MOFs (IRMOF-1 through -5), considering the influence of functionalized linkers on the adsorption capacity of functionalized MOFs. The results show that the CO 2 uptake is determined by two elements: the binding energy and porosity of MOFs. The porosity of the MOFs plays a dominant role in IRMOF-5, resulting in the lowest level of CO 2 uptake. The potential of mean force (PMF) of CO 2 is strongest at the CO 2 /functionalized MOFs interface, which is consistent with the maximum CO 2 density distribution at the interface. IRMOF-3 with the functionalized linker −NH 2 shows the highest CO 2 uptake due to the higher porosity and binding energy. Although IRMOF-5 with the functionalized linker −OC 5 H 11 exhibits the lowest diffusivity of CO 2 and the highest binding energy, it shows the lowest CO 2 uptake. Accordingly, among the five simulated functionalized MOFs, IRMOF-3 is an excellent CO 2 adsorbent and IRMOF-5 can be used to separate CO 2 from other gases, which will be helpful for the designing of CO 2 capture devices. This work will contribute to the design and screening of materials for CO 2 adsorption and separation in practical applications.

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Section: Introductionmentioning

confidence: 99%

Adsorption and Diffusion Properties of Functionalized MOFs for CO₂ Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Cai,

Yu,

Huo

et al. 2024

Langmuir

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High-Pressure adsorption of supercritical methane and carbon dioxide on Coal: Analysis of adsorbed phase density

Chang,

Yao,

Wang

et al. 2024

Chemical Engineering Journal

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Study on the influence of dry ice phase change behavior on the micropore structure and hydration properties of mining grouting materials based on experiments and molecular simulations

Hu,

Song,

Zhang

et al. 2024

Construction and Building Materials

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Molecular simulation of adsorption and diffusion behavior of CO2 in pyrophyllite

Cited by 6 publications

References 84 publications

Adsorption and Diffusion Properties of Functionalized MOFs for CO₂ Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Adsorption and Diffusion Properties of Functionalized MOFs for CO₂ Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

High-Pressure adsorption of supercritical methane and carbon dioxide on Coal: Analysis of adsorbed phase density

Study on the influence of dry ice phase change behavior on the micropore structure and hydration properties of mining grouting materials based on experiments and molecular simulations

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Molecular simulation of adsorption and diffusion behavior of CO2 in pyrophyllite

Cited by 6 publications

References 84 publications

Adsorption and Diffusion Properties of Functionalized MOFs for CO2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Adsorption and Diffusion Properties of Functionalized MOFs for CO2 Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

High-Pressure adsorption of supercritical methane and carbon dioxide on Coal: Analysis of adsorbed phase density

Study on the influence of dry ice phase change behavior on the micropore structure and hydration properties of mining grouting materials based on experiments and molecular simulations

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Resources

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Adsorption and Diffusion Properties of Functionalized MOFs for CO₂ Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation

Adsorption and Diffusion Properties of Functionalized MOFs for CO₂ Capture: A Combination of Molecular Dynamics Simulation and Density Functional Theory Calculation