4 research outputs found
Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces
The
adsorption properties of methane (CH<sub>4</sub>) have a great
influence on shale gas exploration and development. The surface chemistry
characteristics of nanopores are key factors in adsorption phenomena.
The clay pores in shale formations exhibit basal surface and edge
surfaces (mainly as A and C chain and B chain surfaces in illite).
Little research regarding CH<sub>4</sub> adsorption on clay edge surfaces
has been carried out despite their distinct surface chemistries. In
this work, the adsorption of CH<sub>4</sub> confined in nanoscale
illite slit pores with basal and edge surfaces was investigated by
grand canonical Monte Carlo and molecular dynamics simulations. The
adsorbed phase density, adsorption capacity, adsorption energy, isosteric
heat of adsorption, and adsorption sites were calculated and analyzed.
The simulated adsorption capacity compares favorably with the available
experimental data. The results show that the edge surfaces have van
der Waals interactions that are weaker than those of the basal surfaces.
The adsorption capacity follows the order basal surface > B chain
surface > A and C chain surface. However, the differences of adsorption
capacity between these surfaces are small; thus, edge surfaces cannot
be ignored in shale formation. Additionally, we confirmed that the
adsorbed phase has a thickness of approximately 0.9 nm. The pore size
determines the interaction overlap strength on the gas molecules,
and the threshold value of the pore size is about 2 nm. The preferential
adsorption sites locate differently on edge and basal surfaces. These
findings could provide deep insights into CH<sub>4</sub> adsorption
behavior in natural illite-bearing shales
Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces
The
adsorption properties of methane (CH<sub>4</sub>) have a great
influence on shale gas exploration and development. The surface chemistry
characteristics of nanopores are key factors in adsorption phenomena.
The clay pores in shale formations exhibit basal surface and edge
surfaces (mainly as A and C chain and B chain surfaces in illite).
Little research regarding CH<sub>4</sub> adsorption on clay edge surfaces
has been carried out despite their distinct surface chemistries. In
this work, the adsorption of CH<sub>4</sub> confined in nanoscale
illite slit pores with basal and edge surfaces was investigated by
grand canonical Monte Carlo and molecular dynamics simulations. The
adsorbed phase density, adsorption capacity, adsorption energy, isosteric
heat of adsorption, and adsorption sites were calculated and analyzed.
The simulated adsorption capacity compares favorably with the available
experimental data. The results show that the edge surfaces have van
der Waals interactions that are weaker than those of the basal surfaces.
The adsorption capacity follows the order basal surface > B chain
surface > A and C chain surface. However, the differences of adsorption
capacity between these surfaces are small; thus, edge surfaces cannot
be ignored in shale formation. Additionally, we confirmed that the
adsorbed phase has a thickness of approximately 0.9 nm. The pore size
determines the interaction overlap strength on the gas molecules,
and the threshold value of the pore size is about 2 nm. The preferential
adsorption sites locate differently on edge and basal surfaces. These
findings could provide deep insights into CH<sub>4</sub> adsorption
behavior in natural illite-bearing shales
Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces
The
adsorption properties of methane (CH<sub>4</sub>) have a great
influence on shale gas exploration and development. The surface chemistry
characteristics of nanopores are key factors in adsorption phenomena.
The clay pores in shale formations exhibit basal surface and edge
surfaces (mainly as A and C chain and B chain surfaces in illite).
Little research regarding CH<sub>4</sub> adsorption on clay edge surfaces
has been carried out despite their distinct surface chemistries. In
this work, the adsorption of CH<sub>4</sub> confined in nanoscale
illite slit pores with basal and edge surfaces was investigated by
grand canonical Monte Carlo and molecular dynamics simulations. The
adsorbed phase density, adsorption capacity, adsorption energy, isosteric
heat of adsorption, and adsorption sites were calculated and analyzed.
The simulated adsorption capacity compares favorably with the available
experimental data. The results show that the edge surfaces have van
der Waals interactions that are weaker than those of the basal surfaces.
The adsorption capacity follows the order basal surface > B chain
surface > A and C chain surface. However, the differences of adsorption
capacity between these surfaces are small; thus, edge surfaces cannot
be ignored in shale formation. Additionally, we confirmed that the
adsorbed phase has a thickness of approximately 0.9 nm. The pore size
determines the interaction overlap strength on the gas molecules,
and the threshold value of the pore size is about 2 nm. The preferential
adsorption sites locate differently on edge and basal surfaces. These
findings could provide deep insights into CH<sub>4</sub> adsorption
behavior in natural illite-bearing shales
Molecular Simulations of Methane Adsorption Behavior in Illite Nanopores Considering Basal and Edge Surfaces
The
adsorption properties of methane (CH<sub>4</sub>) have a great
influence on shale gas exploration and development. The surface chemistry
characteristics of nanopores are key factors in adsorption phenomena.
The clay pores in shale formations exhibit basal surface and edge
surfaces (mainly as A and C chain and B chain surfaces in illite).
Little research regarding CH<sub>4</sub> adsorption on clay edge surfaces
has been carried out despite their distinct surface chemistries. In
this work, the adsorption of CH<sub>4</sub> confined in nanoscale
illite slit pores with basal and edge surfaces was investigated by
grand canonical Monte Carlo and molecular dynamics simulations. The
adsorbed phase density, adsorption capacity, adsorption energy, isosteric
heat of adsorption, and adsorption sites were calculated and analyzed.
The simulated adsorption capacity compares favorably with the available
experimental data. The results show that the edge surfaces have van
der Waals interactions that are weaker than those of the basal surfaces.
The adsorption capacity follows the order basal surface > B chain
surface > A and C chain surface. However, the differences of adsorption
capacity between these surfaces are small; thus, edge surfaces cannot
be ignored in shale formation. Additionally, we confirmed that the
adsorbed phase has a thickness of approximately 0.9 nm. The pore size
determines the interaction overlap strength on the gas molecules,
and the threshold value of the pore size is about 2 nm. The preferential
adsorption sites locate differently on edge and basal surfaces. These
findings could provide deep insights into CH<sub>4</sub> adsorption
behavior in natural illite-bearing shales