A Molecular Dynamics Investigation of the Adsorption Behavior and Dynamics of Hydrocarbon Liquid-water-acid Gases Mixtures in Calcite and Kaolinite Nano-pore Slits

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Fazel Abdolabadi Babak; Alizadeh Mojarad Aliasghar

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Journal: PETROLEUM RESEARCH Year:2017 | Volume:27 | Issue:92 Page(s): 82-91

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Information Journal Paper

Title

A Molecular Dynamics Investigation of the Adsorption Behavior and Dynamics of Hydrocarbon Liquid-water-acid Gases Mixtures in Calcite and Kaolinite Nano-pore Slits

Author(s)

Fazel Abdolabadi Babak | Alizadeh Mojarad Aliasghar | Issue Writer Certificate

Keywords

Molecular Dynamics SimulationQ1

CalciteQ1

KaoliniteQ1

Nano-confinementQ1

Abstract

We conducted a set of Molecular Dynamics Simulations, as the first comparative study of the adsorption behavior of liquid hydrocarbon (propane, n-hexane, n-heptane, n-decane)/acid gases/water molecules over {} Calcite surface and {001} octahedral Kaolinite surface in nano-confined slit. According to atomic z-density profiles, hydrocarbon molecules have higher tendency towards the {} Calcite surface than the {001} octahedral Kaolinite surface. In addition, water molecules showed the same tendency for stronger adsorption over Calcite surface than Kaolinite. In contrast, acid gas molecules showed higher tendency towards Kaolinite surface than Calcite surface. This behavior was spotted within nanometer-sized slit pores. The results also pointed to reduction in self-diffusion coefficient of molecules with strong adsorption over mineral surfaces in nano-confined environment. Existence of a water phase in the middle-region of slit was confirmed by the Molecular Dynamics Simulations’ results.

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APA: Copy

Fazel Abdolabadi, Babak, & Alizadeh Mojarad, Aliasghar. (2017). A Molecular Dynamics Investigation of the Adsorption Behavior and Dynamics of Hydrocarbon Liquid-water-acid Gases Mixtures in Calcite and Kaolinite Nano-pore Slits. PETROLEUM RESEARCH, 27(92 ), 82-91. SID. https://sid.ir/paper/114623/en

Vancouver: Copy

Fazel Abdolabadi Babak, Alizadeh Mojarad Aliasghar. A Molecular Dynamics Investigation of the Adsorption Behavior and Dynamics of Hydrocarbon Liquid-water-acid Gases Mixtures in Calcite and Kaolinite Nano-pore Slits. PETROLEUM RESEARCH[Internet]. 2017;27(92 ):82-91. Available from: https://sid.ir/paper/114623/en

IEEE: Copy

Babak Fazel Abdolabadi, and Aliasghar Alizadeh Mojarad, “A Molecular Dynamics Investigation of the Adsorption Behavior and Dynamics of Hydrocarbon Liquid-water-acid Gases Mixtures in Calcite and Kaolinite Nano-pore Slits,” PETROLEUM RESEARCH, vol. 27, no. 92 , pp. 82–91, 2017, [Online]. Available: https://sid.ir/paper/114623/en

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