Transport of Multicomponent Hydrocarbon Mixtures in Shale Organic Matter by Molecular Simulations

During the past decade, gas recovered from shale reservoirs has jumped from 2 to 40% of natural gas production in the United States. However, in response to the drop of gas prices, the oil and gas industry has set its sights on the oil-prone shale plays, potentially more lucrative. This shift from dry to condensate-rich gas has raised the need for a better understanding of the transport of hydrocarbon mixtures through organic-rich shale reservoirs. At the micrometer scale, hydrocarbons in shales are mostly located in amorphous microporous nodules of organic matter, the so-called kerogen, dispersed in an heterogeneous mineral matrix. In such multiscale materials, a wide range of physical mechanisms might affect the composition of the recovered hydrocarbon mixtures. More specifically, kerogen nodules are likely to act as selective barriers due to their amorphous microporous structure. In this work, we study the transport of hydrocarbon mixtures through kerogen by means of molecular simulations. We performed...

[1]  P. E. Rouse.  A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers , 1953 .

[2]  D. Nicholson.  The transport of adsorbate mixtures in porous materials: Basic equations for pores with simple geometry , 1997 .

[3]  D. A. Reed,et al.  Surface diffusion, atomic jump rates and thermodynamics☆ , 1981 .

[4]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[5]  P. Tarazona,et al.  Capillary condensation and adsorption in cylindrical and slit-like pores , 1986 .

[6]  Gérard Férey,et al.  Calculating Geometric Surface Areas as a Characterization Tool for Metal−Organic Frameworks , 2007 .

[7]  Ruben Juanes,et al.  Forecasting long-term gas production from shale , 2013, Proceedings of the National Academy of Sciences.

[8]  Johann Fischer,et al.  Prediction of thermodynamic properties of fluid mixtures by molecular dynamics simulations: methane-ethane , 1992 .

[9]  Xiaochun Li,et al.  Small-molecule gas sorption and diffusion in coal: Molecular simulation , 2010 .

[10]  P. Ungerer,et al.  Molecular Simulation of Bulk Organic Matter in Type II Shales in the Middle of the Oil Formation Window , 2014 .

[11]  Rajamani Krishna,et al.  Multicomponent surface diffusion of adsorbed species: a description based on the generalized Maxwell—Stefan equations , 1990 .

[12]  I. Akkutlu,et al.  Pore-Size Dependence of Fluid Phase Behavior and Properties in Organic-Rich Shale Reservoirs , 2013 .

[13]  L. Onsager.  Reciprocal Relations in Irreversible Processes. II. , 1931 .

[14]  K. Thomas,et al.  High-pressure methane adsorption and characterization of pores in Posidonia shales and isolated kerogens. , 2014 .

[15]  P. Ungerer,et al.  Molecular simulation and modelisation of methane/ethane mixtures adsorption onto a microporous molecular model of kerogen under typical reservoir conditions , 2014 .

[16]  Arnold T. Hagler,et al.  New combining rules for rare gas van der waals parameters , 1993, J. Comput. Chem..

[17]  P. Ungerer,et al.  Sensitivity of the aggregation behaviour of asphaltenes to molecular weight and structure using molecular dynamics , 2014 .

[18]  Changhai Liang,et al.  Carbon membrane for gas separation derived from coal tar pitch , 1999 .

[19]  Julien Collell,et al.  Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation. , 2014, The Journal of chemical physics.

[20]  Rajamani Krishna,et al.  Unified Maxwell-Stefan description of binary mixture diffusion in micro- and meso-porous materials , 2009 .

[21]  A. Louis-Joseph,et al.  Dynamics and Wettability of Oil and Water in Oil Shales , 2014 .

[22]  Rajamani Krishna,et al.  Hydrogen bonding effects in adsorption of water-alcohol mixtures in zeolites and the consequences for the characteristics of the Maxwell-Stefan diffusivities. , 2010, Langmuir : the ACS journal of surfaces and colloids.

[23]  M. L. Gorbaty,et al.  Direct characterization of kerogen by x-ray and solid-state **13c nuclear magnetic resonance methods , 2007 .

[24]  F. Ulm,et al.  Subcontinuum mass transport of condensed hydrocarbons in nanoporous media , 2015, Nature Communications.

[25]  D. Do,et al.  A Monte Carlo integration method to determine accessible volume, accessible surface area and its fractal dimension. , 2010, Journal of colloid and interface science.

[26]  Alexis T. Bell,et al.  Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations , 1993 .

[27]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[28]  P. Ungerer,et al.  Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity , 2015 .

[29]  Jayant K. Singh,et al.  Vapor-Liquid Phase Coexistence, Critical Properties, and Surface Tension of Confined Alkanes , 2009 .

[30]  A. B. Fuertes,et al.  Supported carbon molecular sieve membranes based on a phenolic resin , 1999 .

[31]  P. Taberna,et al.  On the dynamics of charging in nanoporous carbon-based supercapacitors. , 2014, ACS nano.

[32]  Franz-Josef Ulm,et al.  Molecular simulations of supercritical fluid permeation through disordered microporous carbons. , 2013, Langmuir : the ACS journal of surfaces and colloids.

[33]  Shivaji Sircar,et al.  Nanoporous carbon membranes for separation of gas mixtures by selective surface flow , 1993 .

[34]  K. Gubbins,et al.  Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method. , 2006, Langmuir : the ACS journal of surfaces and colloids.

[35]  P. Ungerer,et al.  Molecular Simulation of Adsorption in Microporous Materials , 2013 .

[36]  Matthieu Vandamme,et al.  Adsorption-induced deformation of microporous materials: coal swelling induced by CO2-CH4 competitive adsorption. , 2012, Langmuir : the ACS journal of surfaces and colloids.

[37]  R. Pellenq,et al.  Surface Chemistry and Atomic-Scale Reconstruction of Kerogen–Silica Composites , 2014 .

[38]  Martin Horsch,et al.  Transport diffusivities of fluids in nanopores by non-equilibrium molecular dynamics simulation , 2012 .

[39]  Janet E. Jones.  On the determination of molecular fields. —II. From the equation of state of a gas , 1924 .

[40]  Arnold T. Hagler,et al.  An ab Initio CFF93 All-Atom Force Field for Polycarbonates , 1994 .

[41]  P. Tarazona,et al.  Phase equilibria of fluid interfaces and confined fluids , 1987 .

[42]  R. Snurr,et al.  Nonequilibrium molecular dynamics simulations of diffusion of binary mixtures containing short n-alkanes in faujasite , 2004 .

[43]  C. Largeau,et al.  Kerogen origin, evolution and structure , 2007 .

[44]  P. Ungerer,et al.  Prediction of thermodynamic derivative properties of natural condensate gases at high pressure by Monte Carlo simulation , 2004 .

[45]  D. Ruthven,et al.  Diffusion in nanoporous materials , 2012 .

[46]  Molecular self-diffusion in active carbons , 1989 .