Formation of methane clathrates in carbon nanotubes: a molecular dynamics study

Akbarzadeh, Hamed; Abbaspour, Mohsen; Salemi, Sirous; Nazarian, A B

doi:10.1039/c8nj00618k

Cited by 6 publications

(6 citation statements)

References 29 publications

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“…1,20 In these simulations, the CNT was kept in a xed position. 1,19,20 We performed all of the simulations in the NVT ensemble, and the Nosé-Hoover thermostat was used with the relaxation time of 0.1 ps. The DL_POLY soware 21 was used with the Verlet leapfrog algorithm with the time step of 1 fs.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…31 The Lennard-Jones (LJ) potential was also used to represent the interactions of Na + and Cl − ions. 32 The LJ parameters for the heterogeneous interactions were obtained by utilizing the geometric mean for 3 and the arithmetic mean for s. 33 According to the previous simulations on the gas hydrate formation in nanostructures, 1,19,34 the charge on every atom was xed during these simulations and no charge was considered on the CNT atoms or the gas molecules.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…They found that the hydrogen molecules in the gas hydrate structures are contained in a one-dimensional nanochannel, in which the guest hydrogen molecules create a molecular wire. More recently, Akbarzadeh et al 19 investigated the formation of methane hydrates in carbon nanotubes with different sizes. They showed that the water molecules are replaced by the guest CH 4 molecules in the ice nanotubes.…”

Section: Introductionmentioning

confidence: 99%

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Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation

et al. 2023

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Section: Simulation Methodsmentioning

confidence: 99%

Section: Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation

et al. 2023

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“…The unique structure and properties of CNTs allow for a remarkable improvement in the reaction efficiency of the encapsulated materials [23]. Consequently, CNTs are widely utilized as a support medium for catalyst development [24][25][26].…”

Section: Introductionmentioning

confidence: 99%

Catalytic Partial Oxidation of Methane to Methanol over Fe2O3/MWCNTs

Zhou,

Zhang,

Huang

et al. 2024

Catalysts

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The catalytic partial oxidation of methane (CPOM) to methanol has been regarded as a promising approach for methane utilization, despite that the conversion remains a formidable challenge in the perspective of catalysts. A novel catalyst system of multi-wall carbon nanotubes (MWCNTs) that supported Fe2O3 with existing I2, consisting of non-noble metal and working in weak acid at an ambient temperature, was investigated for CPOM. MWCNTs supported the Fe2O3 catalyst, which was prepared by the impregnation method and characterized via HRTEM, XRD, XPS, FT-IR, and BET techniques. The characterization results reveal that, as a non-noble metal catalyst, the Fe2O3/MWCNTs catalyst had a good catalytic performance and stability in the CPOM. With the variation of reaction pressure and the dosage of Fe2O3/MWCNTs, the catalyst system obtained the highest methane conversion rate of 7.41% and methanol selectivity of 86.3%, which is analogous to that of the equivalently strong acid catalyst system. The I2-Fe2O3/MWCNTs catalyst system has great potential in the application of CPOM under mild, environmentally benign conditions, such as non-noble metal requirement, ambient temperature, and weak acid. The reaction mechanism was discussed.

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“…[9,35] The formation of CH 4 hydrates in CNTs with different sizes was reported by Akbarzadeh et al using MD simulations. [36] Their results revealed that, unlike the other gas hydrates, the methane molecules replace some of the water molecules in the polygonal ice nanotube and the replaced water molecules occupy the central hollow space.…”

Section: Introductionmentioning

confidence: 99%

Structure and stability of nitrogen hydrate in a single-walled carbon nanotube under external electric fields

Wei

et al. 2023

Chinese Phys. B

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The effects of an external electric field on the structure and stability of the nitrogen hydrate confined in a singlewalled carbon nanotube (CNT) were studied by using molecular dynamics (MD) simulations. It was found that the structure of the nitrogen hydrate, the occupancy and distribution of the nitrogen molecules inside the nanotube depend sensitively on the direction of the external electric field. A parallel electric field can destabilize the nitrogen hydrate and cause the release of nitrogen molecules from the ice nanotube of the hydrate. While a vertical electric field can redistribute the nitrogen molecules from the core to the shell of the hydrate. The occupancy of the nitrogen molecules of the hydrate follows a sigmoid-like function as the direction of the electric field changes. Our findings may aid in the development of methods to control gas release and encapsulation by using electric fields.

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Formation of methane clathrates in carbon nanotubes: a molecular dynamics study

Abstract: In this study, we investigated the possible formation of methane clathrates in CNTs with different sizes.

Cited by 6 publications

References 29 publications

Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation

Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation

Catalytic Partial Oxidation of Methane to Methanol over Fe2O3/MWCNTs

Structure and stability of nitrogen hydrate in a single-walled carbon nanotube under external electric fields

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