A 3D non-local density functional theory for any pore geometry

Bernet, Thomas; Piñeiro, Manuel M.; Plantier, Frédéric; Miqueu, Christelle

doi:10.1080/00268976.2020.1767308

Cited by 11 publications

(4 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The NLDFT method provides accurate estimation of pore size range based on the pore geometry of the material. This method tends to be more accurate for pores having sizes smaller than 10 nm. , For >10 nm pores, the Barrett, Joyner, and Halenda (BJH) method could be implemented to give a more accurate description of the mesoporosity of the adsorbent …”

Section: Resultsmentioning

confidence: 99%

“…This method tends to be more accurate for pores having sizes smaller than 10 nm. 28,29 For >10 nm pores, the Barrett, Joyner, and Halenda (BJH) method could be implemented to give a more accurate description of the mesoporosity of the adsorbent. 29 From Table 1, the reduction in the surface area was found to be proportional to the percentage of Fe 2 O 3 added to the paste, since the materials were physically mixed and the surface area of Fe 2 O 3 was only ∼13, 17, and 21 m 2 /g for 5 μm, 100 nm, and 30 nm, respectively, while 13X exhibited a surface area of ∼553 m 2 /g.…”

Section: Materials Characterizationmentioning

confidence: 99%

See 1 more Smart Citation

Magnetic-Field Assisted Gas Desorption from Fe₂O₃/Zeolite 13X Sorbent Monoliths for Biogas Upgrading

Newport

Baamran

Rownaghi

et al. 2022

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

Magnetic induction has emerged as an attractive method for regenerating adsorbents during separation processes. In this work, we investigated the applicability of magnetic composite sorbents comprising Fe 2 O 3 and zeolite 13X in biogas upgrading via a magnetic induction process. The sorbent materials with 10, 15, and 20 wt % Fe 2 O 3 content were formulated into monolithic contactors via additive manufacturing and their physiochemical and magnetic properties were assessed accordingly. The effects of Fe 2 O 3 particle size, magnetic field intensity, and monolith composition and configuration on CO 2 and CH 4 desorption rates as well as heating and cooling rates were systematically investigated. Our results indicated that 5 μm-size Fe 2 O 3 with a loading of 20 wt % in the composite is the best performing material exhibiting heating, cooling, and desorption rates of 6.56 °C/min, 3.84 °C/min, and 0.25 mmol CO 2 /g min, respectively. It was also found that the layer-bylayer printing approach outperforms the homogenously mixed method in formulating magnetic monoliths by exhibiting heating, cooling, and desorption rates of 7.78 °C/min, 4.89 °C/min, and 0.376 mmol CO 2 /g min, respectively. Lastly, the advantage of induction heating over traditional heating in quickly regenerating the adsorbent was demonstrated. This work highlights the suitability of the induction heating method in upgrading biogas as a renewable source of energy.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Materials Characterizationmentioning

confidence: 99%

Magnetic-Field Assisted Gas Desorption from Fe₂O₃/Zeolite 13X Sorbent Monoliths for Biogas Upgrading

Newport

Baamran

Rownaghi

et al. 2022

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

show abstract

“…Using non-local density functional theory (NLDFT), the pore width distributions were calculated (Figure c) . During carbonization, the carbon matrices of all PCFs and CFs developed micropores in trimodal peaks centered at ∼0.58, 0.86, and 1.2 nm (Figure c) .…”

Section: Resultsmentioning

confidence: 99%

Utilization of Block Copolymers to Understand Water Vaporization Enthalpy Reduction in Uniform Pores

et al. 2022

View full text Add to dashboard Cite

Solar desalination, a technique converting solar irradiation to heat for evaporating saltwater and generating freshwater, has garnered much attention because of the evergrowing global demand for potable water. Herein, we utilize block copolymer-based porous carbon fibers with well-controlled porous structures to investigate the latent heat reduction in mesopores and micropores. The porous carbon fibers achieve high energy efficiencies and solar desalination rates up to 3.8 kg m −2 h −1 under 1 sun irradiation owing to the >99% light absorption across the solar spectrum and reduced vaporization enthalpy of poreconfined water. The nanoconfinement effect of pores is evaluated by measuring evaporation enthalpies and rates for morphologically tailored carbon fibers with pore sizes ranging from ∼1 to ∼22 nm. Our results show a continuous reduction in an enthalpic energy of up to 43% as mesopore size decreases to ∼10.7 nm and then less reduction of only 14% with a further decrease in micropore size to <1 nm. The mesopores exhibit significantly enhanced evaporation rates compared with micropores due to the nanoscale confinement-related enthalpy reduction and water transport. This study provides insight into nanoconfinement effects with wellcontrolled pore sizes and contributes to further understanding and design of porous materials for future environmental applications.

show abstract

“…In recent years, advancements in cDFT, particularly in the development of three-dimensional (3D) cDFT, have enhanced its capacity to model density profiles without relying on symmetry assumptions. These improvements have broadened the applicability to a wider range of crystalline porous materials, including MOFs, while maintaining its computational efficiency (Fu et al, 2015b,a;Kessler et al, 2021;Bernet et al, 2020;Sang et al, 2021). On the other hand, GCMC simulations have remained a popular choice for researchers due to their flexibility in modeling fluid behavior, enabling them to capture complex interactions between gases such as methane, nitrogen, and carbon dioxide inside crystalline nanoporous materials like MOFs (Teo et al, 2017;Tao et al, 2022;Li et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

Comparison of 3D-cDFT and GCMC simulations for fluid–structure analysis in amorphous carbon nanoporous materials

Santos,

Soares,

Barreto

et al. 2024

Adsorption

View full text Add to dashboard Cite

Investigating fluid behavior in nanoporous materials is essential for gas storage, separation, and catalysis applications. Here, we present a comparison of two computational methods for fluid-structure analysis in amorphous nanoporous carbon materials: three-dimensional (3D) classical Density Functional Theory (cDFT) and Grand Canonical Monte Carlo (GCMC) simulations. We extended our recent development of 3D-cDFT to allow density-profile analysis without symmetry assumptions, enhancing its applicability to a broader range of porous materials. We provide a theoretical overview and discuss the advantages and limitations of each method. Our results highlight the accuracy of both 3D-cDFT and GCMC simulations while emphasizing differences in computational cost, precision, and scope. We also explore the impact of the non-crystalline structure of amorphous carbon nanopores on fluid structure and adsorption isotherms, as well as fluid-fluid and fluid-solid interactions. We offer insights for selecting computational methods in fluid structure analysis of nanoporous materials, guiding future research and optimization in advanced material development for diverse applications.

show abstract

A 3D non-local density functional theory for any pore geometry

Cited by 11 publications

References 42 publications

Magnetic-Field Assisted Gas Desorption from Fe₂O₃/Zeolite 13X Sorbent Monoliths for Biogas Upgrading

Magnetic-Field Assisted Gas Desorption from Fe₂O₃/Zeolite 13X Sorbent Monoliths for Biogas Upgrading

Utilization of Block Copolymers to Understand Water Vaporization Enthalpy Reduction in Uniform Pores

Comparison of 3D-cDFT and GCMC simulations for fluid–structure analysis in amorphous carbon nanoporous materials

Contact Info

Product

Resources

About

A 3D non-local density functional theory for any pore geometry

Cited by 11 publications

References 42 publications

Magnetic-Field Assisted Gas Desorption from Fe2O3/Zeolite 13X Sorbent Monoliths for Biogas Upgrading

Magnetic-Field Assisted Gas Desorption from Fe2O3/Zeolite 13X Sorbent Monoliths for Biogas Upgrading

Utilization of Block Copolymers to Understand Water Vaporization Enthalpy Reduction in Uniform Pores

Comparison of 3D-cDFT and GCMC simulations for fluid–structure analysis in amorphous carbon nanoporous materials

Contact Info

Product

Resources

About

Magnetic-Field Assisted Gas Desorption from Fe₂O₃/Zeolite 13X Sorbent Monoliths for Biogas Upgrading

Magnetic-Field Assisted Gas Desorption from Fe₂O₃/Zeolite 13X Sorbent Monoliths for Biogas Upgrading