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Molecular dynamics simulation was firstly used to address CO2 WAG in nanochannel.
The different roles of scCO2 slug and water slug in CO2 WAG injection were revealed.
The synergistic effects of scCO2 slug and water slug were proposed.
a r t i c l e i n f o a b s t r a c t
Article history: CO2 water-alternating-gas (WAG) injection has been proven as a promising and effective technology to
Received 16 July 2016 significantly enhance the recovery of the residual oil. However, the detailed displacing process and exqui-
Received in revised form 31 October 2016 site interaction mechanism still remain ambiguous. By using Nonequilibrium Molecular Dynamic
Accepted 3 November 2016
Simulation (NEMD), three comparative displacement processes of adsorbed oil layer in nanoslit using
Available online xxxx
water, supercritical carbon dioxide (scCO2), and CO2 WAG injection were conducted to study the
enhanced oil recovery (EOR) mechanism of CO2 WAG injection. Simulation results indicate that the
Keywords:
scCO2 and water play different roles in CO2 WAG: the scCO2 slug could selectively dissolve apolar oil com-
WAG
scCO2
ponents, and the water slug provides stable water/scCO2 promoting interface, which compels the misci-
Nanoslit ble oil/scCO2 slug out of the nanoslit. Furthermore, the synergistic effects of scCO2 slug and water slug
EOR were found to account for a decreased injecting pressure and an improved dissolution capability of
Molecular dynamics simulation scCO2 slug, which endows the CO2 WAG higher oil recovery efficiency than that of both scCO2 injection
and water injection. Our work here provides a comprehensive interpretation of EOR mechanism of CO2
WAG, and the results could provide insights into the optimization of the engineering process.
Ó 2016 Elsevier Ltd. All rights reserved.
http://dx.doi.org/10.1016/j.fuel.2016.11.019
0016-2361/Ó 2016 Elsevier Ltd. All rights reserved.
Please cite this article in press as: Yan Y et al. Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel. Fuel (2016),
http://dx.doi.org/10.1016/j.fuel.2016.11.019
2 Y. Yan et al. / Fuel xxx (2016) xxx–xxx
fundamentally significant for improving EOR. Whereas, due to the the adsorbed asphaltene molecules [26–29], as presented in
nano- and micro-scale size of the porous reservoirs, conventional Fig. 1d–f.
fluid theory (such as Darcy’s law) is no longer suitable in such
small scale [16]. Further, because of the invisibility of rock reser- 2.3. Fluid
voirs and the great difficulty in preparing the synthetic core with
a comparable porous structure to the real core, it is still a formid- Based on the typical reservoir condition, a temperature of 330 K
able challenge to obtain the detailed information of the displacing and pressure of 20 MPa were selected in our simulation, and the
process. corresponding density of scCO2 (0.743 g/cm3) and water (0.993 g/
In the past decades, molecular dynamics (MD) simulation has cm3) were adopted in the initial model, according to National Insti-
been fully developed and exhibits great advantages offering tute of Standards and Technology’s (NIST) database (2011) [30]. By
dynamic atomic-level information. In addition, some studies have adding certain number of CO2 and water molecules into box, the
been conducted to investigate the influence of the residual water pressure (20 MPa) at 330 K could be maintained. The amount of
[16], surface wettability [17], polarity of oil components [18], added CO2 and water molecules could be calculated from the
and various additives [4,17] on the oil displacement. And, the Peng–Robinson equation according to their density [31], and is
behavior of the scCO2-substituted nanopore oil has drawn dramat- listed in Table S1 in SI. As shown in Fig. 1d (scCO2) and e (water),
ically increasing research interest [19–21]. These studies shed light a fluid box with dimensions (xyz) of 24.6 81.1 130.0 Å3 was
on the oil displacement behavior in water injection and scCO2 set on the left side of silica nanoslit which was also filled with
injection. However, to the best of our knowledge, there exist very the fluid. As to the CO2 WAG model (Fig. 1f), it is composed of a
limited studies on the CO2 WAG injection in nanopore [22,23]. water slug (left) and a scCO2 slug (middle) with same length of
The detailed displacing process and microscopic interaction is still 65 Å, and the nanoslit filled with water. In these three models, a sil-
unclear. ica sheet was placed on the left of the fluid as slab to push the fluid
In this work, under the employment of NEMD simulations, across the channel.
three parallel displacing processes using scCO2, water and CO2
WAG injections were investigated. The roles of scCO2 and water 2.4. MD simulation
slugs in the CO2 WAG injection were analyzed, and some synergis-
tic effects of scCO2 slug and water slug were found to be responsi- The NEMD simulation was performed with LAMMPS package
ble for high oil recovery efficiency. Our work provides an atomic- [32] through employing EPM2 CO2 model [33] and a simple point
level understanding of the CO2 WAG process, and the results would charge (SPC) water [34]. The CLAYFF force field [35] and CHARMM
be useful to realize some engineering phenomena in CO2 WAG and force field [36,37] were used for silica and oil molecules, respec-
guide the application of scCO2 in the tertiary oil recovery tively. Detailed parameters could be found in Table S2 in SI.
efficiency. The MD simulations were conducted in NVT (the number of
molecules, volume and temperature are constant) ensemble at
2. Experimental and simulation 330 K with the Nosé–Hoover thermostat [38]. During simulation,
the leftmost silica sheet was defined as a rigid body and a constant
2.1. Nanoscale slit velocity 1 m/s along z axis was applied to it to push the fluid across
the channel; and the two silica slabs of nanoslit were kept frozen
The initial silica lattice was derived from the database of the except for the modified hydroxyl. The periodic boundary condition
Material Studio software, and a a-quartz silica supercell with was applied in all directions. The particle-particle particle-mesh
orthorhombic dimensions (xyz) of 24.6 81.1 97.6 Å3 was con- (PPPM) algorithm [39] with a convergence parameter of 104
structed, the detailed building process could be seen in Supporting was used to treat the long-range electrostatic interactions. The
information (SI). Considering there are abundant nanoscale pores van der Waals interactions were calculated with a cutoff (10 Å).
in the size range of 30–80 Å in rock reservoir [24], a nanoslit with A time step of 1 fs was used, and the corresponding data was col-
a height of 63 Å along y-axis was built through deleting the middle lected in every 5 ps. A 13 ns simulation was conducted for all three
part of silica supercell, and the exposed surface was (0 0 1). The sil- systems. The configuration snapshots were rendered by VMD soft-
ica surface was hydroxylated by hydroxyl with a density of ware [40].
9.6 nm2, which is consistent with the result of crystal chemistry
calculations (5.9–18.8 nm2) [25]. 3. Results and discussion
2.2. Adsorbed oil layer In the WAG injection process, the scCO2 slug and water slug will
alternately pass through the reservoir pore. Sometime the pore
Here, decane and asphaltene were selected as representative was filled with the scCO2 slug, and in the next period, the pore will
apolar and polar components of crude oil. The molecular configu- be occupied by the water slug. Hence, the displacement behaviors
rations of decane and asphaltene are displayed in Fig. 1a and b, in the single scCO2 injection and single water injection were ana-
respectively. A detailed explanation for the selection of these two lyzed firstly to unveil their roles in the displacement process.
oil components could be found in SI. To obtain equivalent adsorbed And then, a detailed CO2 WAG injection process was studied to
oil layer, 10 asphaltene and 40 decane molecules was spread unveil the EOR mechanism of the CO2 WAG.
evenly onto the silica surface with dimensions (xz) of
24.6 68.0 Å2, and an energy minimization and a subsequent 3.1. The displacement behavior of scCO2 and water
1 ns MD simulation were performed [27]. In order to conveniently
observe the displacement consequence, these two adsorbed oil lay-
ers were placed onto the left side of the nanoslit. In the adsorbed 3.1.1. Displacement phenomena
oil layer, due to the strong interaction between the polar asphal- Fig. 2 presents several sequential snapshots in the scCO2 injec-
tene and the hydroxylated surface, asphaltene molecules could tion. As shown, nearly all decane molecules dissolve into the scCO2
preferentially adsorbed onto the surface, meanwhile the decane phase, and asphaltene molecules could only slip on but cannot
molecules adsorb onto the unoccupied silica surface and wrap detach from the silica surface. Detailed observation manifests that
Please cite this article in press as: Yan Y et al. Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel. Fuel (2016),
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Y. Yan et al. / Fuel xxx (2016) xxx–xxx 3
Fig. 1. Snapshots of initial system configurations: (a) decane (C10H22); (b) asphaltene (C27H23O2N1); (c) silica surface; (d) scCO2 injection model; (e) water injection model; (f)
CO2 WAG injection model. Atom color code: O, red; Si, yellow; H, white; N, blue. For clarity, CO2 molecules are represented as cyan points; water molecules are represented as
red points; decane, gray; asphaltene, green. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article.)
Fig. 2. Snapshots of displacement process of adsorbed oil layer in the scO2 injection.
after all scCO2 slug is injected, most of the decane molecules are water injection, the interactions between oil components, silica
pulled out of the nanoslit. However, it is also clearly showed that surface and the fluid were calculated as diagrammed in Fig. 4.
there still are some decane molecules resided inside the nanoslit. The interaction energy can be estimated by following equation
As to the water injection, Fig. 3 demonstrates that no oil molecule [41]. Here, the interaction energy between decane and water is
was displaced after the injection, and the only notable change was shown as follow.
that the oil layer shrank and displayed a semi-spherical configura-
tion. These results indicate three facts: (1) the scCO2 could selec- Edeca-wat ¼ Etotal ðEdeca þ Ewat Þ ð1Þ
tively dissolve the apolar oil component; (2) the expulsion
where Edeca-wat is the interaction energy between decane and water,
outcome of scCO2 to decane molecules is undesirable; and (3)
Etotal is the total energy of the decane and water, and Edeca and Ewat
the water injection is not beneficial to displace the adsorbed oil.
are the energy of individual decane and the water, respectively.
Increasingly negative energy represents increasing interaction
3.1.2. Displacement mechanism between the two components.
To reveal the essence of above mentioned displacement phe- (1) scCO2 displacement mechanism: In the case of the scCO2
nomena, i.e. dissolution of decane and retention of asphaltene in injection, Fig. 4a shows that the interaction energy between decane
scCO2 injection, and retention of both decane and asphaltene in and scCO2 is far larger than that between asphaltene and scCO2,
Please cite this article in press as: Yan Y et al. Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel. Fuel (2016),
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4 Y. Yan et al. / Fuel xxx (2016) xxx–xxx
Fig. 3. Snapshots of displacement process of adsorbed oil layer in the water injection.
Fig. 4. Interaction energy profiles between oil molecules, fluid, silica surface. (a) scCO2 injection, (b) water injection. For clarity, asphaltene, decane, silica surface, scCO2 and
water were denoted with asph, deca, surf, CO2 and wat, respectively.
hence scCO2 could selectively dissolve decane over asphaltene indicates the dissolving ability (Edeca-CO2) is dramatically stronger
[42]. And the high attraction between decane molecules and CO2 than the adsorption ability (Edeca-surf + Edeca-asph). Consequently,
phase (seen in Fig. 4a) enables the decane molecules dispersing the decane could be quickly dissolved into the scCO2 phase.
into the CO2 phase, meanwhile the large diffusion coefficient As to the dissolution of the asphaltene, after the quick dissolu-
(0.83 108 m2/s) of decane in low viscosity scCO2, which is tion of the decane, the driving force (Easph-CO2 + Easph-deca) coming
nearly 4 times of that of water ((2.30 ± 1.5%) 109 m2/s) at the from the attraction of the miscible CO2/decane phase is slightly lar-
room temperature and 1 atm [43,44], ensures the quick diffusion ger than the resistance force (Easph-surf). In principal, the asphaltene
of decane in CO2 phase, allows decane molecules quickly to dis- should be slowly dragged into the miscible decane/scCO2 phase
perse into the scCO2 phase, and the detailed calculation method rather than adsorbed onto the silica surface. A detailed explanation
could be found in SI. is given below. Generally, if there are hydrogen atoms and nega-
Further, in terms of the different adsorption status of decane tively charged atoms between two adjacent molecules, they tend
and asphaltene, a quantitative analysis of the interaction energy to form H-bonds. In our case, there are three type of strongly neg-
could provide us a rational explanation. Firstly, as to the dissolu- atively charged atoms N (0.6200 e), O1 (0.5700 e) and O2
tion of decane, the driving force derives from the interaction (0.6500 e) in asphaltene molecule as well as abundant positively
between decane and scCO2, while the resistance force comes from charged hydrogen atoms on the hydroxylated silica surface.
two parts, one is the interaction between decane and silica surface, Herein, we ascribed the adsorption of asphaltene molecules to
the other is the interaction between decane and asphaltene. Fig. 4a the formation of hydrogen bond. Fig. 5 shows radical distribution
Please cite this article in press as: Yan Y et al. Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel. Fuel (2016),
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Y. Yan et al. / Fuel xxx (2016) xxx–xxx 5
Please cite this article in press as: Yan Y et al. Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel. Fuel (2016),
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6 Y. Yan et al. / Fuel xxx (2016) xxx–xxx
Fig. 6. Snapshots of displacement process of adsorbed oil layer in CO2 WAG injection.
the dissolution of adsorbed apolar oil components (majority of profile in the WAG case stands for a slow planar flow. The slow pla-
crude oil) significantly broadens the fluid channel, which would nar scCO2 fluid implies the migration of scCO2 slug is controllable
largely decrease the injecting pressure [47] and is of the special and results in a prolonged contacting duration between these
significance to save cost for the oil exploration. scCO2 and adsorbed oil layer. As a result, the dissolution efficiency
Third, we pay attention to the effects of two scCO2/water inter- of unit volume of injected scCO2 is improved.
faces. As to the front interface, its influence on the scCO2 fluid was As to the back water/scCO2 interface, its function is to push the
studied. For comparison, the density and velocity distributions of scCO2 slug ahead. Due to the quick diffusion velocity of decane
CO2 inside the nanoslit along y-axis were calculated in scCO2 and molecules in scCO2 phase, the dissolved decane molecules nearly
CO2 WAG injections, as depicted in Fig. 7. The configuration at diffuse anywhere in the scCO2 slug. But, because of the insolubility
6 ns, which corresponds to the status that the nanoslit was just between water and decane, the decane molecules only stay inside
completely filled with injected scCO2 in the case of CO2 WAG, the scCO2 slug to form miscible scCO2/decane slug. Meanwhile, the
was selected. The two density peaks near to the silica surface refer stable propelling water/scCO2 interface will push the miscible
to CO2 adsorption layer, and the corresponding velocity in this scCO2/decane slug forward. Along with the water/scCO2 interface
adsorption layer can be found slower than that in the middle nano- passing across the nanoslit, all decane molecules merging in the
slit. The sharp and high velocity profile in the scCO2 case denotes a scCO2 slug will also be pulled out of the nanoslit. However, in
viscous fingering tendency, while the semi-flat and low velocity the case of scCO2 injection, there were some decane molecules
merging in the scCO2 slug still stayed inside the nanoslit after
injection (Fig. 2). This displacement consequence exhibits the
advantage of CO2 WAG injection over scCO2 injection.
4. Conclusion
Please cite this article in press as: Yan Y et al. Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel. Fuel (2016),
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Y. Yan et al. / Fuel xxx (2016) xxx–xxx 7
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