Molecular Modeling of CO2 and n-Octane in Solubility Process and α-Quartz Nanoslit

After primary and secondary oil recovery, CO2-enhanced oil recovery (EOR) has become one of the most mentioned technologies in tertiary oil recovery. Since the oil is confined in an unconventional reservoir, the interfacial properties of CO2 and oil are different from in conventional reservoirs, and play a key role in CO2 EOR. In this study, molecular dynamics simulations are performed to investigate the interfacial properties, such as interfacial tension, minimum miscibility pressure (MMP), and CO2 solubility. The vanishing interfacial tension method is used to get the MMP (~10.8 MPa at 343.15 K) which is in agreement with the reported experimental data, quantitatively. Meanwhile, the diffusion coefficients of CO2 and n-octane under different pressures are calculated to show that the diffusion is mainly improved at the interface. Furthermore, the displacement efficiency and molecular orientation in α-quartz nanoslit under different CO2 injection ratios have been evaluated. After CO2 injection, the adsorbed n-octane molecules are found to be displaced from surface by the injected CO2 and, then, the orientation of n-octane becomes more random, which indicates that and CO2 can enhance the oil recovery and weaken the interaction between n-octane and α-quartz surface. The injection ratio of CO2 to n-octane is around 3:1, which could achieve the optimal displacement efficiency.

[1]  David R. Cole,et al.  CO2-C4H10 Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics , 2015 .

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

[3]  T. Darden,et al.  A smooth particle mesh Ewald method , 1995 .

[4]  Carsten Kutzner,et al.  GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. , 2008, Journal of chemical theory and computation.

[5]  Milind Deo,et al.  Experimental and Molecular Modeling Study of Bubble Points of Hydrocarbon Mixtures in Nanoporous Media , 2017 .

[6]  Denis J. Evans,et al.  The Nose–Hoover thermostat , 1985 .

[7]  Khaled A. M. Gasem,et al.  An automated apparatus for equilibrium phase compositions, densities, and interfacial tensions: data for carbon dioxide + decane , 2001 .

[8]  Juan J. de Pablo,et al.  ON THE SIMULATION OF VAPOR-LIQUID EQUILIBRIA FOR ALKANES , 1998 .

[9]  Tayfun Babadagli,et al.  Development of mature oil fields — A review , 2007 .

[10]  Zhi Yang,et al.  Continuous hydrocarbon accumulation over a large area as a distinguishing characteristic of unconventional petroleum: The Ordos Basin, North-Central China , 2013 .

[11]  Max Whitby,et al.  Enhanced fluid flow through nanoscale carbon pipes. , 2008, Nano letters.

[12]  Renke Rommerskirchen,et al.  Impact of Miscibility Enhancing Additives on the Flooding Scheme in CO2 EOR Processes , 2018 .

[13]  Farzam Javadpour,et al.  Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale , 2016 .

[14]  Wilhelm Kuckshinrichs,et al.  Worldwide innovations in the development of carbon capture technologies and the utilization of CO2 , 2012 .

[15]  Ioannis G. Economou,et al.  Molecular dynamics simulation of n-alkanes and CO2 confined by calcite nanopores , 2018 .

[16]  Bernard R. Brooks,et al.  Computer simulation of liquid/liquid interfaces. I. Theory and application to octane/water , 1995 .

[17]  K. Gasem,et al.  Equilibrium phase compositions, phase densities, and interfacial tensions for carbon dioxide + hydrocarbon systems. 5. Carbon dioxide + n-tetradecane , 1985 .

[18]  Zhaoli Guo,et al.  Molecular dynamics study of interfacial properties in CO 2 enhanced oil recovery , 2018, Fluid Phase Equilibria.

[19]  Xinbo Zhang,et al.  A Fully Flexible Potential Model for Carbon Dioxide , 2009 .

[20]  Vladimir Alvarado,et al.  Enhanced Oil Recovery: An Update Review , 2010 .

[21]  Randall T. Cygan,et al.  Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field , 2004 .

[22]  Mingzhen Wei,et al.  Data analysis for CO2-EOR in shale-oil reservoirs based on a laboratory database , 2017 .

[23]  D. Peng,et al.  A New Two-Constant Equation of State , 1976 .

[24]  M. Berkowitz,et al.  Ewald summation for systems with slab geometry , 1999 .

[25]  F. van Bergen,et al.  Worldwide selection of early opportunities for CO2-enhanced oil recovery and CO2-enhanced coal bed methane production , 2004 .

[26]  Clarence A. Miller,et al.  Recent Advances in Surfactant EOR , 2011 .

[27]  Andrés Mejía,et al.  Use of Equations of State and Coarse Grained Simulations to Complement Experiments: Describing the Interfacial Properties of Carbon Dioxide + Decane and Carbon Dioxide + Eicosane Mixtures , 2014 .

[28]  Fernando Bresme,et al.  Force-field dependence on the interfacial structure of oil–water interfaces , 2010 .

[29]  Dandina N. Rao,et al.  A new technique of vanishing interfacial tension for miscibility determination , 1997 .

[30]  Mingyuan Li,et al.  Dispersion Property of CO2 in Oil. 1. Volume Expansion of CO2 + Alkane at near Critical and Supercritical Condition of CO2 , 2012 .

[31]  Jian Zhang,et al.  A Review of Polymer EOR on Offshore Heavy Oil Field in Bohai Bay, China , 2011 .

[32]  Mainak Majumder,et al.  Nanoscale hydrodynamics: Enhanced flow in carbon nanotubes , 2005, Nature.

[33]  Mingyuan Li,et al.  Interfacial Tension of CO2 and Organic Liquid under High Pressure and Temperature , 2014 .

[34]  Octavio Elizalde-Solis,et al.  Experimental Vapor−Liquid Equilibria for the Carbon Dioxide + Octane and Carbon Dioxide + Decane Systems , 2006 .

[35]  Jun Zhang,et al.  CO2 activating hydrocarbon transport across nanopore throat: insights from molecular dynamics simulation. , 2017, Physical chemistry chemical physics : PCCP.

[36]  F. Orr,et al.  Use of Carbon Dioxide in Enhanced Oil Recovery , 1984, Science.

[37]  Ramkrishna Sen,et al.  Biotechnology in petroleum recovery: The microbial EOR , 2008 .

[38]  R. Hockney,et al.  Quiet high resolution computer models of a plasma , 1974 .