Atomic Mechanisms and Equation of State of Methane Adsorption in Carbon Nanopores

Zhu, Xueyan; Zhao, Ya‐Pu

doi:10.1021/jp5047003

Cited by 83 publications

(75 citation statements)

References 24 publications

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“…At this nanometer scale, MD simulation implemented in LAMMPS package is a reliable and efficient method. 29,30 Fig. 2 shows the schematic representation of our simulation model.…”

Section: Simulation Models and Methodsmentioning

confidence: 99%

“…Because of the adsorption effect, methane content in shale gas reservoir usually exceeds the conventional estimation. 29,30 For methane molecules far away from the walls, they are stored in the bulk state and the density nearly keeps constant. The value of bulk density obtained from our EMD simulations agrees well with that obtained from the National Institute of Standards and Technology (NIST), which can validate the accuracy of our simulation methods.…”

Section: A the Static Properties Of Methane In Nanoporesmentioning

confidence: 99%

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Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Chen

Fan

et al. 2017

AIP Advances

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Understanding the flow characteristics of shale gas especially in nanopores is extremely important for the exploitation. Here, we perform molecular dynamics (MD) simulations to investigate the hydrodynamics of methane in nanometre-sized slit pores. Using equilibrium molecular dynamics (EMD), the static properties including density distribution and self-diffusion coefficient of the confined methane are firstly analyzed. For a 6 nm slit pore, it is found that methane molecules in the adsorbed layer diffuse more slowly than those in the bulk. Using nonequilibrium molecular dynamics (NEMD), the pressure-driven flow behavior of methane in nanopores is investigated. The results show that velocity profiles manifest an obvious dependence on the pore width and they translate from parabolic flow to plug flow when the width is decreased. In relatively large pores (6 – 10 nm), the parabolic flow can be described by the Navier-Stokes (NS) equation with appropriate boundary conditions because of its slip flow characteristic. Based on this equation, corresponding parameters such as viscosity and slip length are determined. Whereas, in small pores (∼ 2 nm), the velocity profile in the center exhibits a uniform tendency (plug flow) and that near the wall displays a linear increase due to the enhanced mechanism of surface diffusion. Furthermore, the profile is analyzed and fitted by a piecewise function. Under this condition, surface diffusion is found to be the root of this anomalous flow characteristic, which can be negligible in large pores. The essential tendency of our simulation results may be significant for revealing flow mechanisms at nanoscale and estimating the production accurately.

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“…At this nanometer scale, MD simulation implemented in LAMMPS package is a reliable and efficient method. 29,30 Fig. 2 shows the schematic representation of our simulation model.…”

Section: Simulation Models and Methodsmentioning

confidence: 99%

Section: A the Static Properties Of Methane In Nanoporesmentioning

confidence: 99%

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Chen

Fan

et al. 2017

AIP Advances

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“…And they reported that there is an optimum pore size that maximizes the excess adsorption [15]. Zhu and Zhao investigated the atomic mechanisms of CH 4 adsorption in carbon nanopores and established the equation of state for the adsorbed phase [25].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of Adsorption of CH4 in Nanocone

Cheng¹,

Lin²,

Wang³

2018

dteees

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Abstract. Adsorption is an important issue in the estimation of natural gas reserves. In this paper, the sorption behavior and configurations of methane (CH 4 ) along the axial and radial direction of the nanocone are investigated based on molecular simulation. The simulation results show that the equilibrium distance between centroid of CH 4 and nanocone tip is 2.25 nm. The corresponding adsorption energy of CH 4 is -17.38635 kcal/mol and the smallest radius of the nanocone that CH 4 can enter is 0.380 nm. The equilibrium distance between CH 4 and nanocone wall is 0.30 nm. The corresponding adsorption varied along nanocone wall. Our findings and related analyses may help reveal the underlying mechanisms behind the adsorption phenomena, provide new idea in shale gas exploitation technology.

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“…The adsorption behavior of oil within nanoscale carbonaceous slits of shale systems was studied by using MD simulation, with graphene sheets as the model of shale [28]. Recently, the atomic mechanisms and adsorption properties of CH 4 tigated [29][30][31][32]. Graphene is widely used in the researches of shale and coal.…”

Section: Introductionmentioning

confidence: 99%

Using graphene to simplify the adsorption of methane on shale in MD simulations

Lin

Yuan

Zhao

2017

Computational Materials Science

Self Cite

112

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a b s t r a c tIn this paper, we explored material similarity between graphene and shale for methane (CH 4 ) adsorption in the shale gas recovery simulations. The reasons of choosing graphene to model shale have been clarified. Through theoretical analysis, we obtained the attenuation law of interaction potential between CH 4 and multilayer graphene. It indicates the adsorption energy of CH 4 on monolayer graphene is closest to that on shale. The limiting heat of adsorption of CH 4 on graphene was calculated by molecular dynamics (MD) simulation. The adsorption isotherms and adsorption heats on the monolayer graphene, whose width of the slit pore ranges from 2 nm to 11 nm, were calculated by using grand canonical Monte Carlo (GCMC) simulations at different temperatures. The computed adsorption heat is validated by experimental data, which indicates that the adsorption properties of CH 4 on shale are quite similar with that of CH 4 on graphene. Our study may provide a direct evidence of using graphene in modeling shale in simulating the shale gas adsorption/desorption.

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Atomic Mechanisms and Equation of State of Methane Adsorption in Carbon Nanopores

Cited by 83 publications

References 24 publications

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores

Molecular Dynamics Simulations of Adsorption of CH4 in Nanocone

Using graphene to simplify the adsorption of methane on shale in MD simulations

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