Phase behavior of multi-component hydrocarbon systems in nano-pores using gauge-GCMC molecular simulation

Jin, Bikai; Nasrabadi, Hadi

doi:10.1016/j.fluid.2016.06.018

Cited by 82 publications

(37 citation statements)

References 42 publications

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“…Other areas that have recently caught interest due to their importance in understanding the fluid behavior in shale or increasing the productivity are (i) spontaneous imbibition in shales [218,[223][224][225], (ii) thermodynamic phase behavior of fluids inside shales as a function of pressure drawdown during production [226][227][228][229][230][231], (iii) alternate fracturing fluids [232][233][234][235][236][237] for better reservoir stimulation and to avoid water usage, and (iv) enhancing oil recovery by injection of fluids [238][239][240].…”

Section: Literature Reviewmentioning

confidence: 99%

Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector

Singh

Myong

2018

Advances in Materials Science and Engineering

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While there is a consensus in the literature that embracing nanodevices and nanomaterials helps in improving the efficiency and performance, the reason for the better performance is mostly subscribed to the nanosized material/structure of the system without sufficiently acknowledging the role of fluid flow mechanisms in these systems. This is evident from the literature review of fluid flow modeling in various energy-related applications, which reveals that the fundamental understanding of fluid transport at micro- and nanoscale is not adequately adapted in models. Incomplete or insufficient physics for the fluid flow can lead to untapped potential of these applications that can be used to increase their performance. This paper reviews the current state of research for the physics of gas and liquid flow at micro- and nanoscale and identified critical gaps to improve fluid flow modeling in four different applications related to the energy sector. The review for gas flow focuses on fundamentals of gas flow at rarefied conditions, the velocity slip, and temperature jump conditions. The review for liquid flow provides fundamental flow regimes of liquid flow, and liquid slip models as a function of key modeling parameters. The four porous media applications from energy sector considered in this review are (i) electrokinetic energy conversion devices, (ii) membrane-based water desalination through reverse osmosis, (iii) shale reservoirs, and (iv) hydrogen storage, respectively. Review of fluid flow modeling literature from these applications reveals that further improvements can be made by (i) modeling slip length as a function of key parameters, (ii) coupling the dependency of wettability and slip, (iii) using a reservoir-on-chip approach that can enable capturing the subcontinuum effects contributing to fluid flow in shale reservoirs, and (iv) including Knudsen diffusion and slip in the governing equations of hydrogen gas storage.

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Section: Literature Reviewmentioning

confidence: 99%

Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector

Singh

Myong

2018

Advances in Materials Science and Engineering

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“…Jin and Nasrabadi also used Grand Canonical Monte Carlo (GCMC) simulation to analyze the phase behavior of selected binary and ternary hydrocarbon mixtures in a 4-nm slit graphene pore and recognized a shift in the critical point composition. They also noticed an uneven density profile of the confined fluid with heavier molecules accumulated near the pore surface [ 9 ]. In another research work, they investigated the phase behavior of a C 1 /C 3 /nC 5 mixture in organic and inorganic slit and cylindrical pores [ 10 ].…”

Section: Introductionmentioning

confidence: 99%

Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study

Andrade

Nojabaei

2021

Nanomaterials

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In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected bulk and a 5-nm pore in the middle; and the bulk connected to 5-nm and 2-nm pores. Our results show that nanopore confinement influences the phase equilibrium of the multicomponent hydrocarbon mixtures and this effect is stronger for smaller pores. We recognized multiple adsorbed layers of hydrocarbon molecules near the pore surface. However, for smaller pores, adsorption is dominant so that, for the 2-nm pore, most of the hydrocarbon molecules are in the adsorbed phase. The MD simulation results revealed that the overall composition of the hydrocarbon mixture is a function of pore size. This has major implications for macro-scale unconventional reservoir simulation, as it suggests that heterogenous shale nanopores would host fluids with different compositions depending on the pore size. The results of this paper suggest that modifications should be made to the calculation of overall composition of reservoir fluids in shale nanopores, as using only one overall composition for the entire heterogenous reservoir can result in significant error in recovery estimations.

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“…Monte Carlo (MC) molecular simulations have been widely used to support experiments and validate theoretical models for the investigation of fluid phase behavior under confinement [18,[20][21][22][23][24][25]. The inhomogeneous molecular distribution and the fluid-pore interactions of different absorbents and hydrocarbons are more accurately described at the molecular level by MC methods in contrast to theoretical models.…”

Section: Introductionmentioning

confidence: 99%

“…Based on the idea of GEMC and gauge-GEMC/nvt-GEMC, the µvt-GEMC [24] was proposed and applied to a ternary system (C 1 /C 3 /C 5 ) under a 4nm slit pore confinement. The µvt-GEMC simulation approach was also employed to extend the discussion for single pore system to multiple pore system [35] considering that real shale systems usually have broad pore size distributions.…”

Section: Introductionmentioning

confidence: 99%

Confinement-mediated phase behavior of hydrocarbon fluids: Insights from Monte Carlo simulations

Li¹,

Rao²,

Xia³

et al. 2020

Preprint

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The phase behavior of hydrocarbon fluids confined in porous media has been reported to deviate significantly from that in the bulk environment due to the existence of sub-10nm pores. Though experiments and simulations have measured the bubble/dew points and sorption isotherms of hydrocarbons confined in both natural and synthetic nanopores, the confinement effects in terms of the strength of fluid-pore interactions tuned by surface wettability and chemistry have received comparably less discussion. More importantly, the underlying physics of confinement-induced phenomena remain obfuscated. In this work, we studied the phase behavior and capillary condensation of n-hexane to understand the effects of confinement at the molecular level. To systematically investigate the pore effects, we constructed two types of wall confinements; one is a structureless virtual wall described by the Steele potential and the other one is an all-atom amorphous silica structure with surface modified by hydroxyl groups. Our numerical results demonstrated the importance of fluid-pore interaction, pore size, and pore morphology effects in mediating the pressure-volume-temperature (PVT) properties of hydrocarbons. The most remarkable finding of this work was that the saturation pressure predicted from the van der Waals-type adsorption isothermal loop could be elevated or suppressed relative to the bulk phase, as illustrated in the graphical abstract. As the * Approved for public release

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Phase behavior of multi-component hydrocarbon systems in nano-pores using gauge-GCMC molecular simulation

Cited by 82 publications

References 42 publications

Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector

Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector

Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study

Confinement-mediated phase behavior of hydrocarbon fluids: Insights from Monte Carlo simulations

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