Methane in carbon nanotube: molecular dynamics simulation

Bartuś, Katarzyna; Bródka, A.

doi:10.1080/00268976.2011.587456

Cited by 26 publications

(36 citation statements)

References 64 publications

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“…It is obvious that such a large number of molecules impose a significant challenge to the computational resources. On the other hand, the use of the Langevin thermostat can greatly reduce the number of molecules required while maintaining the same accuracy, as discussed in literature [20,25]. For example, by using a stochastic Langevin thermostat, a single-file mode was reported for about 100 L-J particles confined in CNTs [20].…”

Section:  Diffusion Mechanismmentioning

confidence: 91%

“…[22] In regards to CO 2 and CH 4 , CO 2 molecules demonstrate a bulk Fickian diffusion mode in CNTs whose diameter is larger than 1.36 nm [23]. For CH 4 molecules, Fickian diffusion is also the dominating mode in large CNTs of diameter larger than 2.0 nm [24,25]. When it comes to CO 2 /CH 4 mixtures, we expect that CNTs with proper diameters will accommodate single-file and Fickian diffusion modes respectively to species with different molecular sizes: larger particles diffuse in the single-file mode while the smaller ones in the Fickian mode [20].…”

Section: Introductionmentioning

confidence: 97%

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Diffusion of CO₂/CH₄ confined in narrow carbon nanotube bundles

et al. 2016

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The diffusion of a CO 2 /CH 4 mixture in carbon nanotube (CNT) bundles was studied using molecular simulations. The effect of diameter and temperature on the diffusion of the mixture was investigated. Our results show that the single-file diffusion occurs when CO 2 and CH 4 are confined in CNTs of diameter less than 1.0 nm. In CNTs of diameter larger than 1.0 nm, both molecules diffuse in the Fickian style. The transition from single-file to Fickian diffusion was demonstrated for both CO 2 and CH 4 molecules. A dual diffusion mechanism was observed in the studied (20, 0) CNT bundle, single-file diffusion of CO 2 in the interstitial sites of (20, 0) CNT bundle and Fickian diffusion of CO 2 and CH 4 in the pores. For CO 2 , the interaction energies (CO 2 -CO 2 and CO 2 -CNT) are larger than that of CH 4 in all cases. But only a very small difference in the diffusion coefficient was observed between CO 2 and CH 4 . Temperature has a negligible effect on the difference between diffusion coefficients of CO 2 and CH 4 in the studied CNT bundles. The adsorption, diffusion and permeation selectivities are discussed and compared, and the adsorption is demonstrated to be the rate limiting step for the separation of CO 2 /CH 4 in CNT bundle membranes.

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Section:  Diffusion Mechanismmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 97%

Diffusion of CO₂/CH₄ confined in narrow carbon nanotube bundles

et al. 2016

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“…As the insoluble organics in shale, MD method to choose carbon nanotubes in place of the shale organics. The adsorption law of the mixtures was predicted by the IAS adsorption model, and a new equation was proposed to describe the adsorption phase densities of the mixtures [35,36]. Billemont et al studied the adsorption law of CO 2 , CH 4 and their mixtures by combining the experimental and molecular simulation methods and taking into account the adsorption law of gas under water preload conditions [37].…”

Section: Introductionmentioning

confidence: 99%

Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics

Wang

Liu

et al. 2017

Energies

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Abstract:As kerogen is the main organic component in shale, the adsorption capacity, diffusion and permeability of the gas in kerogen plays an important role in shale gas production. Based on the molecular model of type II kerogen, an organic nanoporous structure was established. The Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) methods were used to study the adsorption and diffusion capacity of mixed gas systems with different mole ratios of CO 2 and CH 4 in the foregoing nanoporous structure, and gas adsorption, isosteric heats of adsorption and self-diffusion coefficient were obtained. The selective permeation of gas components in the organic pores was further studied. The results show that CO 2 and CH 4 present physical adsorption in the organic nanopores. The adsorption capacity of CO 2 is larger than that of CH 4 in organic pores, but the self-diffusion coefficient of CH 4 in mixed gas is larger than that of CO 2 . Moreover, the self-diffusion coefficient in the horizontal direction is larger than that in the vertical direction. The mixed gas pressure and mole ratio have limited effects on the isosteric heat and the self-diffusion of CH 4 and CO 2 adsorption. Regarding the analysis of mixed gas selective permeation, it is concluded that the adsorption selectivity of CO 2 is larger than that of CH 4 in the organic nanopores. The larger the CO 2 /CH 4 mole ratio, the greater the adsorption and permeation selectivity of mixed gas in shale. The permeation process is mainly controlled by adsorption rather than diffusion. These results are expected to reveal the adsorption and diffusion mechanism of gas in shale organics, which has a great significance for further research.

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“… 14 It was found that when the external pressure reaches 5 MPa, the adsorption isotherms for bulk methane is about 1.5 mmol cm −3 , whereas it is about 10 mmol cm −3 in nanopores. Bartus et al 16 studied the behavior of methane molecules inside rigid and flexible carbon nanotubes (CNTs) at room temperature through classical MD simulations and obtained that the diffusion coefficient in rigid and flexible CNTs are similar. Mahdizadeh et al 17 used grand canonical Monte Carlo (GCMC) simulations to investigate the methane adsorption in single-walled carbon nanotubes (SWCNTs) and their results indicate that SWCNTs can be stylized for methane adsorption.…”

Section: Introductionmentioning

confidence: 99%

Release of methane from nanochannels through displacement using CO₂

Cheng

2021

RSC Adv.

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Methane in carbon nanotube: molecular dynamics simulation

Cited by 26 publications

References 64 publications

Diffusion of CO₂/CH₄ confined in narrow carbon nanotube bundles

Diffusion of CO₂/CH₄ confined in narrow carbon nanotube bundles

Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics

Release of methane from nanochannels through displacement using CO₂

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Methane in carbon nanotube: molecular dynamics simulation

Cited by 26 publications

References 64 publications

Diffusion of CO2/CH4 confined in narrow carbon nanotube bundles

Diffusion of CO2/CH4 confined in narrow carbon nanotube bundles

Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics

Release of methane from nanochannels through displacement using CO2

Contact Info

Product

Resources

About

Diffusion of CO₂/CH₄ confined in narrow carbon nanotube bundles

Diffusion of CO₂/CH₄ confined in narrow carbon nanotube bundles

Release of methane from nanochannels through displacement using CO₂