RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

Sharma, Shrinjay; Balestra, Salvador R. G.; Baur, R.; Agarwal, Umang; Zuidema, Erik; Rigutto, Marcello; Calero, Sofı́a; Vlugt, Thijs J. H.; Dubbeldam, David

doi:10.1080/08927022.2023.2202757

Cited by 20 publications

(9 citation statements)

References 224 publications

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“…The dynamic CO 2 and N 2 adsorptions of ZJU-620(Al) were 9.17 and 3.80 cm 3 /g under dry conditions, respectively, calculated from breakthrough curves according to eq . Simulated breakthrough curves for a mixture of CO 2 /N 2 in ZJU-620(Al) were well in line with the experimental results, with the CO 2 τ break value (the 5% breakthrough time at C / C 0 = 0.05) of 138.00 s (Figure S19), indicating ZJU-620(Al) with excellent separation ability of CO 2 and N 2 , using the software of Ruptura (see the Supporting Information). These results indicate that ZJU-620(Al) is the potential adsorbent for sequestering CO 2 from CO 2 /N 2 mixtures.…”

Section: Resultssupporting

confidence: 75%

Methyl-Functionalized Al-Based MOF ZJU-620(Al): A Potential Physisorbent for Carbon Dioxide Capture

Hu,

Wu,

Jiang

et al. 2023

ACS Appl. Mater. Interfaces

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Developing Al-based metal–organic frameworks (MOFs) with moisture-resistance ability is a challenge for carbon dioxide (CO2) capture. Methyl-functionalized Al-based MOF ZJU-620(Al), with excellent chemical-thermal stability and specific surface area of 1347 m2/g, observed here, is a potential adsorbent for CO2 capture with good recyclability and large capacity up to 4.25 mmol/g at 298 K and 1 atm. CO2 molecules are largely trapped on two types of sites. One (site I) is near the AlO6 clusters, and another (site II) is between two parallel benzene rings with a distance of 6.64 Å. ZJU-620(Al) can be used for CO2/N2 (15/85) separation with the excellent selectivity up to 107.20 at 273 K and 31.93 at 298 K, and the separation factor of 13.68. It is also with excellent moisture-resistance ability due to 5% breakthrough time (outlet concentration reached the 5% of inlet concentration) without reduction at 80% relative humidity than under dry conditions. Water molecules occupy a small amount of CO2 adsorption site I, but they almost do not occupy the CO2 adsorption site II due to hydrophobic methyl-functional ligands. Moreover, CO2 can be adsorbed on the ZJU-620(Al) surface through CO···H binding of water molecules with high affinity. Thus, ZJU-620(Al) is a candidate adsorbent for CO2 capture and separation especially under humidity conditions.

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Section: Resultssupporting

confidence: 75%

Methyl-Functionalized Al-Based MOF ZJU-620(Al): A Potential Physisorbent for Carbon Dioxide Capture

Hu,

Wu,

Jiang

et al. 2023

ACS Appl. Mater. Interfaces

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“…To expand beyond conventional studies, the diffusion coefficient could be used to model breakthrough experiments, which is the closest a laboratory experiment can get from the industrial adsorption process. The recent development of the RUPTURA software 40 opens new perspectives in modeling. For instance, the axial dispersion coefficient used in a breakthrough model can be calculated using transport properties, combined with thermodynamic data on the adsorption process of xenon and krypton.…”

Section: Discussionmentioning

confidence: 99%

Prediction of the Diffusion Coefficient through Machine Learning Based on Transition-State Theory Descriptors

Ren,

Coudert

2024

J. Phys. Chem. C

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Nanoporous materials serve as very effective media for storing and separating small molecules. To design the best materials for a given application based on adsorption, one usually assesses the equilibrium performance by using key thermodynamic quantities such as Henry constants or adsorption loading values. To go beyond standard methodologies, we probe here the transport effects occurring in the material by studying the self-diffusion coefficients of xenon inside the nanopores of the framework materials. We find good correlations between the diffusion coefficients and the pore aperture size as well as other geometrical and energetic descriptors. We used extensive molecular dynamics simulations to calculate the diffusion coefficient of xenon in 4873 MOFs from the CoRE MOF 2019 database, the first large-scale database of transport properties published at this scale. Based on these data, we present a tool to quickly evaluate the diffusion energy barrier that proved to be very correlated to the diffusion rate. This descriptor, alongside other geometrical characterizations, was then used to build a machine learning model that can predict the xenon diffusion coefficients in MOFs. The final trained model is quite accurate and shows a root-mean-square error on the log 10 of the diffusion coefficient equal to 0.25.

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“…The latter was interpolated using cubic splines. We used the fitting module of RUPTURA software, which uses a hybrid optimization method combining a genetic algorithm (GA) with the Nelder–Mead algorithm (NMA), to fit the adsorption isotherms to a Langmuir–Freundlich dual-site ( i = 2) isotherm model: q ( P ) = ∑ i q i sat b i P ν i 1 + b i P ν i …”

Section: Methodsmentioning

confidence: 99%

Adsorption Characteristics of Refrigerants for Thermochemical Energy Storage in Metal–Organic Frameworks

Vicent-Luna,

Luna-Triguero

2023

ACS Appl. Eng. Mater.

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The adsorption of fluorocarbons has gained significant importance as it is used as refrigerants in energy storage applications. In this context, the adsorption behavior of two low global warming potential refrigerants, R125 fluorocarbon and its hydrocarbon analogue R170, within four nanoporous materials, namely, MIL-101, Cu-BTC, ZIF-8, and UiO-66, has been investigated. By analyzing the validity of our models against experimental observations, we ensured the reliability of our molecular simulations. Our analysis encompasses a range of crucial parameters, including adsorption isotherms, the enthalpy of adsorption, and energy storage densities, all under varying operating conditions. We find remarkable agreement between the computed and observed adsorption isotherms for R125 within MIL-101. However, to obtain similar success for the rest of the adsorbents, we need to take into account a few considerations, such as the presence of inaccessible cages in Cu-BTC, the flexibility of ZIF-8, or the defects in UiO-66. Transitioning to energy storage properties, we investigated various scenarios, including processes with varying adsorption and desorption conditions. Our findings underscore the dominance of MIL-101 in terms of storage densities, with R125 exhibiting a superior affinity over R170. Complex mechanisms governed by changes in the pressure, temperature, and desorption behavior make for complicated patterns, demanding a case-specific approach. In summary, this study navigates the complex landscape of refrigerant adsorption in diverse nanoporous materials. It highlights the significance of operating conditions, model selection, and refrigerant and adsorbent choices for energy storage applications.

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RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

Cited by 20 publications

References 224 publications

Methyl-Functionalized Al-Based MOF ZJU-620(Al): A Potential Physisorbent for Carbon Dioxide Capture

Methyl-Functionalized Al-Based MOF ZJU-620(Al): A Potential Physisorbent for Carbon Dioxide Capture

Prediction of the Diffusion Coefficient through Machine Learning Based on Transition-State Theory Descriptors

Adsorption Characteristics of Refrigerants for Thermochemical Energy Storage in Metal–Organic Frameworks

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