Modeling of molecular gas adsorption isotherms on porous materials with hybrid PC-SAFT–DFT

Shen, Gulou; Lü, Xiaohua; Ji, Xiaoyan

doi:10.1016/j.fluid.2014.09.002

Cited by 24 publications

(24 citation statements)

References 64 publications

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“…These two systems were also studied by Monsalvo and Shapiro 57 with MPTA, and by Shen et al 32 with their hybrid DFT-PC-SAFT. For AC K02, MPTA coupled with sPC-SAFT 74 gives an AD of 1.98 %, which is slightly higher than our implementation.…”

Section: Adsorptionmentioning

confidence: 99%

“…The latter means that less nitrogen is present in the adsorbed amount than it would be if it were replaced by the nitrogen present in the equilibrium bulk phase. 77 In addition, it should be noticed that Shen et al 32…”

Section: Modelmentioning

confidence: 99%

“…(mol/kg) with MPTA, 57 and by Shen et al with their hybrid DFT-PC-SAFT. 32 The resulting tted parameters for the solid and the solid-uid adsorption energies of the pure compounds are shown in Table 2, and the adsorption isotherms of the pure compounds are plotted in Fig. 16.…”

mentioning

confidence: 99%

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Gas Adsorption and Interfacial Tension with Classical Density Functional Theory

Vergara

Kontogeorgis

2019

Ind. Eng. Chem. Res.

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A Classical Density Functional Theory (DFT) that reduces to the Perturbed Chain Statistical Associating Fluid Theory equation of state has been implemented. This DFT implementation allows the use of molecular and binary interactions parameters tted to vapor-liquid equilibrium of pure compounds and binary mixtures, respectively. Dierent functionals of dispersion forces are investigated and applied to the calculation of interfacial tension and adsorption of pure gases and their mixtures. The predictions of interfacial tension have been compared with both molecular simulations and experimental data, and good agreements have been seen. The DFT approaches also show good performance in correlating and predicting gas adsorption, and they are further compared with Multicomponent Potential Theory of Adsorption and other DFT approaches available in the literature. 1

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Section: Adsorptionmentioning

confidence: 99%

Section: Modelmentioning

confidence: 99%

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Gas Adsorption and Interfacial Tension with Classical Density Functional Theory

Vergara

Kontogeorgis

2019

Ind. Eng. Chem. Res.

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“…This is because of the ambiguous pore structures with often unknown porosity, chemical composition and pore size distributions. Therefore, cDFT models include heterogeneities, 34 both in pore size distribution and surface roughness/chemical heterogeneity, to compare accurately to adsorption experiments. Ordered porous media, in turn, are characterized by their regular pore structure and, thus, provide a consistency test between cDFT and molecular simulations beyond one-dimensional homogeneous slit pores.…”

Section: (Gcmc)mentioning

confidence: 99%

Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations

Kessler¹,

Eller²,

Groß³

et al. 2021

Preprint

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A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibrium of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms of methane, ethane, n-butane and nitrogen in the COFs TpPa-1 and 2,3-DhaTph are calculated and compared to results from grand canonical Monte Carlo (GCMC) simulations. Mixture adsorption is investigated for the methane/ethane and methane/n-butane binary systems. Excellent agreement between PC-SAFT DFT and GCMC is obtained for all adsorption isotherms up to pressures of 50 bar. The cDFT formalism accurately predicts the selective accumulation of longer hydrocarbons for binary mixtures in the considered COFs. This application shows substantial predictive power of PC-SAFT DFT solved in three-dimensional geometries and the results suggest the method can in the future also be applied for efficient optimization of force field parameters or of structural properties of the porous material based on analytical theory as opposed to a stochastic simulation.

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“…73 The substance of gas was modeled as chain molecules with the parameters taken from the bulk, whereas the parameters of solid surface were obtained from the fitting of gas-adsorption isotherms measured experimentally. 73 The substance of gas was modeled as chain molecules with the parameters taken from the bulk, whereas the parameters of solid surface were obtained from the fitting of gas-adsorption isotherms measured experimentally.…”

Section: Saft-density Functional Theory (Dft) Model Representing Fluimentioning

confidence: 99%