Molecular diameters of rarefied gases

Kunze, Simon; Groll, Rodion; Besser, Benjamin; Thöming, Jorg

doi:10.1038/s41598-022-05871-y

Cited by 26 publications

(19 citation statements)

References 35 publications

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“…The molecular weight of CH 4 (16.04 g/mol) is significantly smaller than that of CO 2 (44.01 g/mol). Furthermore, the diffusion rate of fluids is positively correlated with the molecular kinetic diameter . The molecular kinetic diameter of CH4 (0.38 nm) is significantly greater than that of CO 2 (0.33 nm).…”

Section: Resultsmentioning

confidence: 96%

“…Furthermore, the diffusion rate of fluids is positively correlated with the molecular kinetic diameter. 81 The molecular kinetic diameter of CH4 (0.38 nm) is significantly greater than that of CO 2 (0.33 nm). Therefore, it is reasonable that the diffusion coefficient of CH 4 in heavy oil is greater than that of CO 2 .…”

Section: Fluid Diffusion In Heavy Oil Figures 6−8 Displaymentioning

confidence: 93%

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Diffusion and Dissolution Behaviors of CO₂, CH₄, and N₂ in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Su,

Wang,

et al. 2023

Energy Fuels

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To comprehend heavy oil production well via the multithermal fluid stimulation technology, the diffusion and dissolution processes of CO2, CH4, and N2 in heavy oil were conducted under a temperature range of 308.15–423.15 K and bulk pressures up to 20 MPa. Accordingly, the diffusion coefficients and solubilities of CO2, CH4, and N2 were measured. Results indicated that the diffusion coefficients of CO2, CH4, and N2 in heavy oil increase with rising temperature and decrease with rising pressure. The diffusion capability of these fluids in heavy oil conforms to the order CH4 > CO2 > N2. Moreover, the solubility of CO2, CH4, and N2 in heavy oil is negatively related to temperature and positively related to pressure. The solubility of various fluids in heavy oil decreases in the sequence of CO2 > CH4 > N2. The diffusion and dissolution of CO2, CH4, and N2 could induce volume expansion, colloidal structure damage, intermolecular force alteration, gap filling, and light component extraction toward heavy oil, thereby promoting its quality and recovery. Overall, heavy oil production via the multithermal fluid stimulation technology is recommended to be implemented under high-temperature and -pressure conditions.

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Section: Resultsmentioning

confidence: 96%

Section: Fluid Diffusion In Heavy Oil Figures 6−8 Displaymentioning

confidence: 93%

Diffusion and Dissolution Behaviors of CO₂, CH₄, and N₂ in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Su,

Wang,

et al. 2023

Energy Fuels

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“…According to Table , MOFs with underline have no physisorption capability for both CO 2 and H 2 O because their pores are smaller than that of the CO 2 molecule (about 3.3 Å) or H 2 O molecule (about 2.7 Å). Therefore, these MOFs are considered useless for CO 2 adsorption applications.…”

Section: Resultsmentioning

confidence: 99%

Adsorption of CO₂ by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations

Yang,

Shin,

Ooe

et al. 2024

J. Phys. Chem. C

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Starting from 20 amine-functionalized metal−organic framework (MOF) candidates, we have downselected a few for CO 2 adsorption applications. We developed ReaxFF force fields for these MOFs and applied both Grand canonical Monte Carlo calculation and metadynamics simulations to measure CO 2 adsorption both physically and chemically. On one hand, the CO 2 uptake at high CO 2 concentration is found mostly contributed by physisorption. On the other hand, chemisorption is dominant at low CO 2 concentration (e.g., air with 2500 ppm of CO 2 ). The metadynamics simulation results have shown that the energy barrier for CO 2 chemisorption is high for these MOFs and can be significantly reduced with assistance of water or −NH 2 . We found that a mixture of ZIF-8 with polyethylenimine shows a much higher initial CO 2 chemisorption, yet its adsorption capability degrades after repeated uses. In contrast, the utilization rates of amine for the amine-functionalized MOFs are low in adsorption experiments using humid air. While CO 2 chemisorption remains a challenging topic for theoretical study, here we have provided an example where multiple techniques can be used to downselect MOF candidates, facilitate force field development, and simulate materials with potential applications in CO 2 adsorption.

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“…The arrangement of plate-like crystals in an LDH material generates pores whose properties can be measured by the adsorption of pure nitrogen at −196 °C. It is obvious that, in the case of LDH, the porosity does not originate in the interlayer space but in the voids generated by a tighter or looser arrangement of the platelets because the kinetic diameter of N 2 (0.364 nm) 45 does not allow access in the interlayer space. This affirmation is however available for LDH containing commonly used inorganic anions (CO 3 2− , NO 3 − , Cl − , etc.)…”

Section: N 2 Physisorptionmentioning

confidence: 99%

Engineering the Morphostructural Properties and Drug Loading Degree of Organic–Inorganic Fluorouracil–MgAl LDH Nanohybrids by Rational Control of Hydrothermal Treatment

Ibanescu,

Olariu,

Lutic

et al. 2023

ACS Omega

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Layered double hydroxides (LDHs) or hydrotalcite-like compounds have attracted great attention for the delivery of anticancer drugs due to their 2D structure, exhibiting a high surface-to-volume ratio and a high chemical versatility. The drug is protected between the layers from which it is slowly released, thus increasing the therapeutic effect and minimizing the side effects associated to nonspecific targeting. This work aimed to design LDHs with Mg and Al (molar ratio of 2/1) in brucite-like layers, which retained fluorouracil (5-FU; 5-FU/Al = 1, molar ratio) in the interlayer gallery as the layers grow during the co-precipitation step of the synthesis. To rationally control the physicochemical properties, particularly the size of the crystallites, the aging step following the co-precipitation was performed under carefully controlled conditions by changing the time and temperature (i.e., 25 °C for 16 h, 100 °C for 16 h, and 120 °C for 24 h). The results revealed the achievement of the control of the size of the crystals, which are gathered in three different agglomeration systems, from tight to loose, as well as the loading degree of the drug in the final organic–inorganic hybrid nanomaterials. The role played by the factors and parameters affecting the drug-controlled release was highlighted by assessing the release behavior of 5-FU by changing the pH, solid mass/volume ratio, and ionic strength. The results showed a pH-dependent behavior but not necessarily in a direct proportionality. After a certain limit, the mass of the solid diminishes the rate of release, whereas the ionic strength is essential for the payload discharge.

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Molecular diameters of rarefied gases

Cited by 26 publications

References 35 publications

Diffusion and Dissolution Behaviors of CO₂, CH₄, and N₂ in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Diffusion and Dissolution Behaviors of CO₂, CH₄, and N₂ in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Adsorption of CO₂ by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations

Engineering the Morphostructural Properties and Drug Loading Degree of Organic–Inorganic Fluorouracil–MgAl LDH Nanohybrids by Rational Control of Hydrothermal Treatment

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Molecular diameters of rarefied gases

Cited by 26 publications

References 35 publications

Diffusion and Dissolution Behaviors of CO2, CH4, and N2 in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Diffusion and Dissolution Behaviors of CO2, CH4, and N2 in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Adsorption of CO2 by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations

Engineering the Morphostructural Properties and Drug Loading Degree of Organic–Inorganic Fluorouracil–MgAl LDH Nanohybrids by Rational Control of Hydrothermal Treatment

Contact Info

Product

Resources

About

Diffusion and Dissolution Behaviors of CO₂, CH₄, and N₂ in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Diffusion and Dissolution Behaviors of CO₂, CH₄, and N₂ in Heavy Oil under High-Temperature and -Pressure Conditions: Insights into Heavy Oil Production via Multithermal Fluid Stimulation

Adsorption of CO₂ by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations