Molecular simulations on diameter effect of carbon nanotube for separation of CO2/CH4

Wei Cao; Linghong Lü; Liangliang Huang; Shanshan Wang; Yudan Zhu

doi:10.3969/j.issn.0438-1157.2014.05.025

Molecular simulations on diameter effect of carbon nanotube for separation of CO₂/CH₄

Wei Cao, Linghong Lü, Liangliang Huang, Shanshan Wang, Yudan Zhu

COLLEGE OF CHEMICAL ENGINEERING

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

Biomethane route has large potential in emission reduction and energy saving. One of the key issues is separation of biogas in operating conditions of 333 K and 0.1 MPa. Grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics simulations (EMD) were used to compute adsorption loadings and self-diffusivities of CH₄/CO₂ at various diameters of carbon nanotube (CNT) bundles. Single component and equimolar gases were simulated. CO₂ always had larger adsorption loading and diffusion coefficient than CH₄ as the result of relatively strong interaction between CO₂ molecules and tube walls, due to the confined capacity. The permselectivity reached a maximum in closely 1 nm, and under such conditions the separation process was controlled by adsorption rather than diffusion.

Original language	English
Pages (from-to)	1736-1742
Number of pages	7
Journal	Huagong Xuebao/CIESC Journal
Volume	65
Issue number	5
DOIs	https://doi.org/10.3969/j.issn.0438-1157.2014.05.025
State	Published - May 2014

Keywords

Biogas
Carbon nanotube
Molecular simulation
Selectivity
Self-diffusion
Separation

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10.3969/j.issn.0438-1157.2014.05.025

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abstract = "Biomethane route has large potential in emission reduction and energy saving. One of the key issues is separation of biogas in operating conditions of 333 K and 0.1 MPa. Grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics simulations (EMD) were used to compute adsorption loadings and self-diffusivities of CH4/CO2 at various diameters of carbon nanotube (CNT) bundles. Single component and equimolar gases were simulated. CO2 always had larger adsorption loading and diffusion coefficient than CH4 as the result of relatively strong interaction between CO2 molecules and tube walls, due to the confined capacity. The permselectivity reached a maximum in closely 1 nm, and under such conditions the separation process was controlled by adsorption rather than diffusion.",

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AU - Cao, Wei

AU - Lü, Linghong

AU - Huang, Liangliang

AU - Wang, Shanshan

AU - Zhu, Yudan

PY - 2014/5

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N2 - Biomethane route has large potential in emission reduction and energy saving. One of the key issues is separation of biogas in operating conditions of 333 K and 0.1 MPa. Grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics simulations (EMD) were used to compute adsorption loadings and self-diffusivities of CH4/CO2 at various diameters of carbon nanotube (CNT) bundles. Single component and equimolar gases were simulated. CO2 always had larger adsorption loading and diffusion coefficient than CH4 as the result of relatively strong interaction between CO2 molecules and tube walls, due to the confined capacity. The permselectivity reached a maximum in closely 1 nm, and under such conditions the separation process was controlled by adsorption rather than diffusion.

AB - Biomethane route has large potential in emission reduction and energy saving. One of the key issues is separation of biogas in operating conditions of 333 K and 0.1 MPa. Grand canonical Monte Carlo (GCMC) and equilibrium molecular dynamics simulations (EMD) were used to compute adsorption loadings and self-diffusivities of CH4/CO2 at various diameters of carbon nanotube (CNT) bundles. Single component and equimolar gases were simulated. CO2 always had larger adsorption loading and diffusion coefficient than CH4 as the result of relatively strong interaction between CO2 molecules and tube walls, due to the confined capacity. The permselectivity reached a maximum in closely 1 nm, and under such conditions the separation process was controlled by adsorption rather than diffusion.

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KW - Carbon nanotube

KW - Molecular simulation

KW - Selectivity

KW - Self-diffusion

KW - Separation

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Molecular simulations on diameter effect of carbon nanotube for separation of CO₂/CH₄

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