Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations

Kessler, Christopher; Eller, Johannes; Groß, Joachim; Hansen, Niels

doi:10.1016/j.micromeso.2021.111263

Cited by 21 publications

(12 citation statements)

References 87 publications

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“…It has shown that research has been mainly focused on a limited www.advmatinterfaces.de number of materials, such as Tenax TA, carbonaceous materials, and MOFs. This review suggests that research should be extended to a broader range of materials such as organic adsorbent materials, [123] supergelator, [124] covalent organic frameworks, [125] hydrogen-bonded organic frameworks, [126] and porous organic polymers. [127] Some work has been done on other polymers and porous silicon, for example, but it is relatively sparse.…”

Section: Discussionmentioning

confidence: 99%

A Review of Preconcentrator Materials, Flow Regimes and Detection Technologies for Gas Adsorption and Sensing

Chowdhury

Lee

Day

et al. 2022

Adv Materials Inter

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of gases on solid surfaces. [9] This understanding aided the pioneering development of the first preconcentrator in 1969 by Dave et al. [10] This first preconcentrator utilized a polymer as the material for adsorption and desorption. Later, the first carbonaceous preconcentrator was developed in 1975 by Russell et al. [11] Until 1979, most preconcentration research relied on large instrumentation for analyte detection. However, in 1979, the development of the first micro gas chromatography (μGC) demonstrated that miniature detection methods are also possible. [12] The term "preconcentrator" was not used until 1989 by Thomas et al. [13] Later, the usability of oxide materials for preconcentration was explored; Casalnuovo et al. reported a SiO 2 based preconcentrator in 2001. [14] Ueno et al. introduced a metal-organic framework (MOF) based preconcentrator in 2007. [15] These major advances in preconcentrator development are shown in a timeline in Figure 1. The number of publications containing the term "gas preconcentrator," "gas pre concentrator," "gas pre-concentrator," "VOC preconcentrator" over time since 1989 is shown in Figure 2.In this review, recent developments of gas preconcentrators, preconcentrator materials, and preconcentration techniques are summarized. Different materials, their recent uses, limitations, and future potential are reviewed and discussed.

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Section: Discussionmentioning

confidence: 99%

A Review of Preconcentrator Materials, Flow Regimes and Detection Technologies for Gas Adsorption and Sensing

Chowdhury

Lee

Day

et al. 2022

Adv Materials Inter

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“…Despite the fact that DFT is a formalism that has been used and studied in research for decades, it is not a commonly used method in industry as of today, although it can be used to predict properties that are difficult or expensive to measure, such as surface tensions of mixtures, 31 contact angles, 32 and adsorption isotherms. 33,34 In addition, it can provide insights into phenomena that are experimentally difficult to assess, such as the accumulation of light-boiling or amphiphilic molecules at interfaces. 35 Within the last years, multiple open-source packages in the field of thermodynamics and equations of state were published, each with its own focus.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In DFT, the system is described by the grand potential, which can be expressed as a functional of the (partial) density profiles . Despite the fact that DFT is a formalism that has been used and studied in research for decades, it is not a commonly used method in industry as of today, although it can be used to predict properties that are difficult or expensive to measure, such as surface tensions of mixtures, contact angles, and adsorption isotherms. , In addition, it can provide insights into phenomena that are experimentally difficult to assess, such as the accumulation of light-boiling or amphiphilic molecules at interfaces …”

Section: Introductionmentioning

confidence: 99%

FeO_s: An Open-Source Framework for Equations of State and Classical Density Functional Theory

Rehner

Bauer

Groß

2023

Ind. Eng. Chem. Res.

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In this work, we present an open-source software package, referred to as FeOsFramework for Equations of State and Classical Density Functional Theory. FeOs is a collection of interfaces and data types that can be used (1) to implement thermodynamic equations of state and Helmholtz energy functionals for classical density functional theory, and (2) to compute thermodynamic properties of pure substances and mixtures, phase equilibria, and interfacial properties such as surface tensions and adsorption isotherms. The framework is written in the Rust programming language with a complete Python interface and is designed with a focus on usability and extensibility. It is openly available on GitHub (). Equations of state can be implemented in Rust, yielding performant code, or as a Python class, which is useful for prototyping and with less emphasis on execution speed. In both cases, the user has to implement a single function: the Helmholtz energy. FeOs then uses generalized (hyper-) dual numbers to evaluate the Helmholtz energy as well as the required exact partial (higher-order) derivatives. Using this type of automatic differentiation delivers performance without the need for implementing any analytical derivatives. The performance is further enhanced by a caching mechanism that avoids duplicate model evaluations. Together with the core interfaces and functionalities for equations of state and classical density functional theory, we provide implementations for multiple models such as the PC-SAFT equation of state (with homo- and heterosegmented group contribution methods) and Helmholtz energy functionals (including segment-based functionals). To showcase a selection of FeOs’ features, an example study of the adsorption of biogas in porous media using the PC-SAFT functional is provided.

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“…Recently, a class of DFT models were developed based on Wertheim’s first-order thermodynamic perturbation theory (TPT). − As such, DFT models also account for the excess free energies of chain connectivity and association, their application can be extended to a wide range of substances, − and it allows describing homogeneous and inhomogeneous properties in a consistent manner. Among these models, the PC-SAFT-DFT (perturbed-chain statistical associating fluid theory based DFT) model has been proven promising to study the confined behavior for various kinds of realistic fluids. ,− Therefore, in this work, the PC-SAFT-DFT model will combine with the aforementioned EH and GC models to describe the adsorption inside slit pores with structural and chemical heterogeneity.…”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional PC-SAFT-DFT Adsorption Models for Carbon Slit-Shaped Pores with Surface Energetical Heterogeneity and Geometrical Corrugation

Sun,

Ji,

et al. 2023

Ind. Eng. Chem. Res.

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Studying the effects of surface curvature and energetic heterogeneity on adsorption on carbon surfaces has aroused great interest. Utilizing the PC-SAFT-DFT model may be a promising approach for it. However, efficient algorithms are needed to obtain the two-dimensional (2D) PC-SAFT-DFT calculation results efficiently. In this work, first, the Chebyshev pseudospectral collocation method was extended to 2D PC-SAFT-DFT calculation with complex boundary conditions. In addition, an efficient approach to calculate the matrices required in the Chebyshev pseudospectral collocation method has been proposed which significantly reduces the computation time. Based on the accelerated PC-SAFT-DFT program, a preliminary study of the effects of the surface curvature and energetic heterogeneity for pure and mixed gas adsorption was conducted.

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Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations

Cited by 21 publications

References 87 publications

A Review of Preconcentrator Materials, Flow Regimes and Detection Technologies for Gas Adsorption and Sensing

A Review of Preconcentrator Materials, Flow Regimes and Detection Technologies for Gas Adsorption and Sensing

FeO_s: An Open-Source Framework for Equations of State and Classical Density Functional Theory

Two-Dimensional PC-SAFT-DFT Adsorption Models for Carbon Slit-Shaped Pores with Surface Energetical Heterogeneity and Geometrical Corrugation

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Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations

Cited by 21 publications

References 87 publications

A Review of Preconcentrator Materials, Flow Regimes and Detection Technologies for Gas Adsorption and Sensing

A Review of Preconcentrator Materials, Flow Regimes and Detection Technologies for Gas Adsorption and Sensing

FeOs: An Open-Source Framework for Equations of State and Classical Density Functional Theory

Two-Dimensional PC-SAFT-DFT Adsorption Models for Carbon Slit-Shaped Pores with Surface Energetical Heterogeneity and Geometrical Corrugation

Contact Info

Product

Resources

About

FeO_s: An Open-Source Framework for Equations of State and Classical Density Functional Theory