Journal of Molecular Graphics and Modelling 119 (2023) 108394

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Journal of Molecular Graphics and Modelling

journal homepage: www.elsevier.com/locate/jmgm

Molecular dynamics-based analysis of the factors influencing the CO2

replacement of methane hydrate
Weirong Li a, Haobin Xu a, Xinle Ma a, Zhenzhen Dong a, *, Gang Lei b, Shihao Qian a, Xin Wei a,
Xu Pan a
a
. Xi’an Shiyou University, Xi’an, 710065, China
b
. China University of Geoscience, Wuhan, 430074, China

A R T I C L E I N F O A B S T R A C T

Keywords: The benefits of large reserves, wide distribution, and high combustion energy density of natural gas hydrates are
Molecular dynamics of great practical importance to alleviate the energy tension, enhance the existing energy system in China and
Methane hydrate reduce the greenhouse effect. The CO2 replacement method is a critical way to develop natural gas hydrate, while
Ammonia
traditional experimental methods are difficult to reveal the microscopic mechanism of the replacement system.
CO2 replacement
An MD (molecular dynamics) technique was utilized in this work to simulate the process of carbon dioxide
replacement of gas hydrates. This simulation investigates the effects of temperature, pressure, and CO2 purity
during the CO2 replacement process. CO2, different concentrations of CO2/H2O, and CO2/NH3 are used as the
injected fluid. The simulation results show that the influence of temperature on the CO2 replacement of natural
gas hydrate is more significant than that of pressure. Within the temperature and pressure range specified in the
simulation, H2O inhibits the replacement of CO2, owing to the inhibitory effect increasing as the concentration of
H2O increases; NH3 promotes the process of CO2 replacement under the temperature conditions of 250 K and
260 K, and the promotion effect becomes more significant as the concentration of NH3 increases. However,
adding NH3 inhibits the CO2 replacement process with hydrate when the temperature lifts to 270 K. These
findings provide new ideas to improve the efficiency of the CO2 replacement method and provide theoretical
insight for the engineering exploitation of hydrates.

1. Introduction categories: depressurization [8], thermal excitation [9], and chemical

Natural gas hydrate is a caged white crystal created by guest mole­
cules (mainly light hydrocarbons) and water under high-pressure cryo­
genic conditions [1]. Its enormous reserves, wide distribution, high
energy density, and environmental protection are considered key
new-energy sources. Depending on the natural conditions for forming
gas hydrates, there are abundant deposits of gas hydrates on the earth
[2]. Two hydrate stability belts have formed roughly along the Mesojaha
River-Pradho Bay-Magenta delta-Tibet Plateau and the
Arctic-Atlantic-Pacific-Indian Ocean hydrate stability distribution zones
[3–6].
Natural gas hydrate is a sub-stable mineral. It exists in a specific
temperature and pressure range [7]. Therefore, the destabilization of
hydrates to promote hydrate decomposition is the primary way to
develop natural gas hydrates.
Traditional gas hydrate extraction technologies fall into three main
injection methods [10,11]. Due to the drawbacks of conventional nat­
ural gas hydrate extraction technology, the technique of creating natural
gas hydrates by CO2 replacement has evolved in light of the present
environmental challenges that must be tackled, such as global warming
and the greenhouse effect. Using CO2 as a replacement for natural gas
hydrate not only allows for the extraction of methane (CH4) as an energy
substance but also allows for the sequestration of a large amount of
greenhouse gas (CO2) in the form of hydrates to achieve effective utili­
zation and CO2 sequestration. Therefore, this method has become an
important research direction for natural gas hydrate extraction [12].
Researchers from many nations have undertaken several studies on
extracting natural gas hydrates by CO2 replacement since 1996. Ohgaki
et al. initially presented the notion of utilizing CO2 to replace CH4 in
natural gas hydrates in 1996 [13]. The results of Yezdimer [14], Uchida
[15], and Zhou [16] et al. found that the replacement of CO2 with CH4
may occur spontaneously and that CO2 reacts more readily with free

* Corresponding author.
E-mail address: zzdong@xsyu.edu.cn (Z. Dong).

https://doi.org/10.1016/j.jmgm.2022.108394
Received 7 October 2022; Received in revised form 28 November 2022; Accepted 6 December 2022
Available online 10 December 2022
1093-3263/© 2022 Elsevier Inc. All rights reserved.
W. Li et al.
water at the same temperature conditions, resulting in more stable CO2
hydrates. At present, many scholars have conducted studies on the
feasibility, replacement process, and influencing factors of CO2
replacement hydrate [17]. Since the low permeability of the hydrate
phase significantly limits the replacement efficiency, researchers have
focused on increasing the CO2 diffusivity during the replacement process
as a way to improve the CH4 production efficiency. Zhang et al. (2016)
proposed combining CH4/CO2 replacement and thermal stimulation to
obtain CH4 replacement rate and energy efficiency, and the results
showed that the combined method was effective in improving CH4 re­
covery [18]. Khlebnikov et al. (2017) combined the CO2 replacement
method with the thermodynamic hydrate inhibitor technique to accel­
erate the decomposition of CH4 hydrate. The results of core replacement
experiments showed that the decomposition of CH4 hydrate exceeded
92% at the early injection of methanol solution plugs and continuous
injection of CO2 at later stages [19]. Shi et al. (2020) experimentally
investigated the gas recovery and CO2 storage behavior of multilayer
methane hydrate deposits by using air or CO2-rich air replacement
methods in combination with decompression. The experimental results
showed that the pressure reduction of the injected gas significantly
improved the methane production efficiency, but its improvement on
CO2 storage performance was not as significant as that on methane re­
covery [20]. Sun et al. (2021) also proposed a CH4/CO2 replacement
method combined with pressure oscillation to improve CH4 recovery
and CO2 storage and analyzed the effects of different decompression
pressures, decompression times, and decompression frequencies, the
results showing that a higher decompression pressure (1.74 MPa) ach­
ieved better results than a lower decompression pressure (1.50 MPa) for
the same experimental decompression rate [21].
What’s more, the replacement of CH4 molecules in hydrates by
mixing CO2 with other gases has become a new trend in natural gas
hydrate extraction. Zhou et al. (2015) simulated the N2–CO2 mixture to
replace CH4 in methane hydrate [22]. The spectral analysis found that
nitrogen contributed to methane recovery in the small cage of SI hy­
drate. However, the recovery of CH4 replaced with an N2–CO2 mixture
was not found to exceed the recovery with pure CO2. Wang et al. (2017)
proposed the replacement of natural gas hydrate using a CO2–H2
mixture. CO2–H2 gas mixture replacement can significantly boost CH4
production compared to pure CO2 replacement [23]. Chen, Wengang,
et al. (2021) used molecular dynamics to demonstrate that NH3 can be
used as a promoter for CO2 replacement of CH4 hydrate, which can
greatly improve the extraction efficiency of natural gas hydrate at spe­
cific temperature conditions [24].
Although scholars have conducted relevant research on the feasi­
bility of CO2 replacement, the microscopic mechanism of replacement,
and factors influencing the replacement efficiency, the CO2 replacement
method still faces challenges. The effect of the CO2 replacement method
is still limited, making it difficult to achieve economic feasibility for
field-scale applications. Most studies only evaluate the CO2 gas
replacement recovery, not the influence of the synergistic effects of
different gases on the CO2 replacement process. Therefore, this study not
only investigates the reaction process of CO2 replacement of CH4 hy­
drate with different temperature and pressure conditions using the
molecular dynamics simulation method, but it also thoroughly in­
vestigates the effects of H2O and NH3 molecules and their concentrations
on the CO2 replacement process. The structure of the article is as follows:
Section 2 introduces the molecular dynamics approach used in this
study, including the molecular model and its force field selection and
specific simulation details; Section 3 presents the main results of this
study, including the analysis of the effects of temperature, pressure,
replacement components and their concentrations on the CO2 replace­
ment process; finally, this study is discussed and summarized.
2. Model and simulation method
The molecular dynamics simulation method is used in this work to
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Journal of Molecular Graphics and Modelling 119 (2023) 108394
model the process of CO2 replacement of natural gas hydrate with the
aid of the open-source LAMMPS software [25]. Standard SI-type gas
hydrate, whose structural parameters and atomic coordinates are ob­
tained through X-ray diffraction experiments [26], is used in this study.
Considering the periodic boundary conditions, standard SI-type gas
hydrate molecules are placed on both sides and CO2 and its composite
components are placed in the middle in the model. The model size is
36.09 Å × 36.09 Å × 150.11 Å. According to the length of the cell, the
simulation box is split into various sections along the z-direction,
designated by regions A and B in Fig. 1, where region A is the hydrate
layer (crystal phase) and region B is the guest molecular region (gas
phase). The model involved in this paper is shown in the following
figure.
In this simulation, the OPLS-AA model [27] is used to describe CH4
and NH3 and the TIP4P-EW model [28] to describe H2O, while the EPM2
model [29] represents the CO2 molecule. The bond and angle of the
water molecule model are rigid using the SHAKE algorithm. Except for
the interaction parameters between the C atom in the CH4 molecule and
the O atom in the H2O molecule (C(CH4)–O(H2O)), which were obtained
from the literature [30,31], using the Lorentz-Berthelot mixing rule
calculated the interaction parameters between the various atoms [32],
the specific calculation formula is shown as follow.
σi + σj
σ ij = (1)
2
√̅̅̅̅̅̅̅
εij = εi εj (2)
Table 1 presents information about molecular interactions, potential
energy parameters, etc.
Periodic boundary conditions are employed during molecular dy­
namics simulations. The equations of motion are solved for integration
using the Velocity-Verlet technique. The long-range force electrostatic
interactions are calculated using the Ewald summation method with an
accuracy of 1.0e-4. The non-bonded van der Waals forces use the 12-6
Lennar-Jones potential function. Since the edge length of a typical
CH4 hydrate cell is about 12.03 Å, the truncation radius of the simula­
tion is set to 12 Å. The simulation took a total of 550 ps The first 50 ps
are spent equilibrating the system, while the latter 500 ps are spent
calculating the physical quantities involved in the replacement process.
The model, using a Nose-Hoover constant temperature and pressure
regulator to maintain temperature and pressure stability is applied to
perform a constant temperature and pressure system (NPT) simulation.
The time step is one fs, the temperature damping coefficient is 0.1 ps,
and the pressure damping coefficient is one ps. Each thermodynamic
parameter of the system is output every 5000 steps during the simula­
tion, and the number of CH4 molecules in region B is counted at the end
of the simulation.
3. Simulation scheme design and results analysis
To analyze and study the effects of temperature, pressure, replace­
ment component, and component concentration on CO2 replacement,
this study design five molecular dynamics simulation schemes with
different temperature, pressure conditions, and replacement compo­
nents under the NPT ensemble. The specific parameters are shown in
Table 2.
3.1. Effect of temperature and pressure on the replacement process
To investigate the effect of temperature and pressure conditions on
the replacement reaction of the system (Scheme 1), the distribution of
CO2 number density and methane recovery are explored.
The model with a pressure of 5 MPa and different temperature
conditions are used as an example in Scheme 1. Fig. 2 shows the density
distribution curve of carbon dioxide after the simulation. The vertical
coordinate of the density distribution curve represents the number of
W. Li et al. Journal of Molecular Graphics and Modelling 119 (2023) 108394

Fig. 1. The initial structure of the model.

Table 1 Table 2
Lennard-Jones potential energy parameters of molecules and atomic-related Molecular dynamics simulation scheme design.
information. Schemes Temperature/K Pressure/MPa Displacement component
Molecular type Atomic type ε (kcal/mol) σ (Å)
Scheme 1 250/260/270/280/290 2/5/8 CO2 (100%)
CH4 C 0.0660 3.5000 Scheme 2 250/260/270/280/290 5 CO2 (80%) + H2O (20%)
H 0.0300 2.5000 Scheme 3 250/260/270/280/290 5 CO2 (80%) + NH3 (20%)
H2O O 0.1630 3.1640 Scheme 4 280 5 CO2 (50%) + H2O (50%)
H 0.0000 0.0000 CO2 (20%) + H2O (80%)
M Scheme 5 260 5 CO2 (50%) + NH3 (50%)
CO2 C 0.0559 2.7570 CO2 (20%) + NH3 (80%)
O 0.1600 3.0330 NH3 (100%)
NH3 N 0.1700 3.4200
H 0.0000 0.0000
to both sides of the system. Comparing the different curves, the carbon
dioxide entering the hydrate layer steadily increases as the temperature
certain particles per unit volume. The density distribution curve can rises from 250 K to 280 K. However, at 290 K, the carbon dioxide
indirectly reflect the transport of molecules during the simulation pro­ entering the hydrate layer decreases. Therefore, there is an optimal
cess. As the simulation progresses, the carbon dioxide eventually spreads temperature in the carbon dioxide replacement of CH4 hydrate, and it is

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W. Li et al. Journal of Molecular Graphics and Modelling 119 (2023) 108394

range of 250 K–280 K, the amount of methane replaced by carbon di­

oxide increased with the increase in temperature, but when the tem­
perature rose to 290 K, the amount of methane was less than at 280 K.
By comparing the histograms in Fig. 4 for the same temperature and
different pressures, it can be concluded that the effect of pressure on the
number of CH4 molecules replaced by CO2 is smaller than that of

Fig. 2. Comparison of CO2 number density before and after simulation at 5

MPa and each temperature.

necessary to compare the amount of methane replacement under

different temperature conditions.
The number of methane molecules replaced by CO2 under different
temperature-pressure conditions in Scheme 1 is given in Fig. 3. As shown
in Fig. 3, the temperature dramatically influences the CO2 replacement
of natural gas hydrate at a specific pressure. With the increase in
simulation time, the amount of methane replaced by carbon dioxide Fig. 4. Histogram of the percentage of methane in region B at different tem­
with different temperature conditions also grows. In the temperature peratures and pressure.

Fig. 3. Comparison of the number of CH4 molecules replaced by CO2 under Scheme 1 conditions.

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W. Li et al. Journal of Molecular Graphics and Modelling 119 (2023) 108394

temperature, and CO2 replaced more CH4 molecules at 5 MPa than at 2

MPa and 8 MPa. As a result, 5 MPa is a relatively suitable replacement
pressure. This conclusion is in agreement with the findings in the liter­
ature [33].

3.2. Effect of H2O molecules and concentration on the replacement

process

To simulate the development of hydrates in groundwater, water

molecules are added to study the effect of H2O on the CO2 replacement
of methane hydrate. As previous studies have shown that pressure has a
small impact on the replacement process, the following simulations
concentrate on the changes brought about by temperature. The Hydrate-
CO2/H2O-Hydrate model (Scheme 2) was constructed by adding 20%
H2O to CO2, and the effect of CO2/H2O mixtures on the CO2 replacement
of natural gas hydrates at 250 K–290 K was analyzed by simulating the
replacement reaction process at 5 MPa pressure conditions.
Fig. 5 shows the number of CH4 molecules from replacing methane
hydrate with the CO2/H2O mixture component at 5 MPa and different
temperatures. By comparing the curves of the number of CH4 molecules
replaced in Figs. 5 and 3(b), the number of CH4 molecules replaced by
Fig. 6. The number of methane replaced by different concentrations of CO2/
the mixed CO2/H2O component in region B is less than that replaced H2O mixture in region B at 5 MPa and 280 K.
using pure CO2 replacement hydrate at pressures of 5 MPa and tem­
peratures ranging from 250 K to 290 K. It means that the addition of H2O
3.3. Effect of NH3 molecules and concentration on the replacement
molecules inhibits the replacement of CO2 to methane gas hydrate,
process
increasing the difficulty of CO2 molecules joining with the water cage
structure to create CO2 hydrate.
During hydrate development, the low permeability of the hydrate
To further investigate the effect of H2O on the CO2 replacement of
phase leads to low efficiency of CO2 development of natural gas hydrate.
methane hydrate, the impact of H2O concentration on the CO2
It is one of the technical bottlenecks for CO2 replacement development
replacement was examined under the simulation conditions of 5 MPa
of natural gas hydrate and its industrial application. Kl et al. (2018)
and 280 K based on the above effect rule of CO2/H2O component
demonstrated the rapid and efficient production of condensate hydrates
replacement on gas hydrate development.
from ammonia-water vapor combinations [34]. Ammonia (NH3), due to
Fig. 6 shows the number of CH4 molecules replaced by different CO2/
its rapid penetration into the water network as a catalyst, creates a
H2O mixture concentrations under the simulation conditions of 5 MPa
channel with mobility which is responsible for the rapid formation of
and 280 K. From the figure, it can be seen that the higher the concen­
condensate hydrates. Many studies show that NH3 has an excellent
tration of H2O, the lower the curve of the number of CH4 molecules
ability to penetrate natural gas hydrates [35], and the resulting pore
replaced in region B. It indicates that the inhibiting impact of H2O
channels facilitate the transfer of gas molecules in hydrates, so the effect
molecules on the replacement of methane hydrate by CO2 increases as
of adding NH3 components to the CO2 replacement process of methane
H2O concentration increases.
hydrates was investigated. The Hydrate-CO2/NH3-Hydrate model
(Scheme 3) is constructed by adding 20% NH3 to CO2, and the effect of
the CO2/NH3 mixture at different temperatures on the CO2 replacement
process is analyzed by simulating the replacement reaction process of
the model to varying temperatures under 5 MPa pressure conditions.
Taking the simulation with 260 K and 5 MPa as an example, the
natural gas hydrate replacement process is shown in Fig. 7. As the
simulation proceeds, the hydrate decomposes layer by layer, and CH4
molecules gradually enter region B, while CO2 and NH3 molecules
exhibit opposed diffusion characteristics. At 180 ps, NH3 molecules and
CO2 molecules diffuse into the A region. Until the simulation time rea­
ches 360 ps, many NH3 molecules enter the A, while there are still many
CO2 molecules in the B region, indicating that NH3 molecules are more
permeable than CO2 molecules in the hydrate phase. This is because NH3
molecules have the same polarity and hydrogen bonding structure as
water molecules [36], so NH3 molecules can enter the hydrate phase
more quickly. When the simulation reached 550 ps, most of the NH3
molecules entered region A and replaced the CH4 molecules near the
solid-liquid interface, and the replacement process was completed. Fig. 8
shows the concentration distribution of CO2 and NH3 molecules in the
Z-direction before and after the simulation. It can be seen from Fig. 8
that both CO2 and NH3 are concentrated in the gas phase region (region
B) in the initial state, i.e., in the range of 35–125 Å in the horizontal
coordinate. At the end of the simulation, both CO2 and NH3 molecules
tend to diffuse to both sides. However, some of the NH3 molecules enter
the deeper hydrate layer to displace the methane molecules, while the
Fig. 5. The number of methane replaced by the CO2/H2O mixture at different CO2 molecules entering the hydrate layer are mainly concentrated
temperatures in region B.

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W. Li et al. Journal of Molecular Graphics and Modelling 119 (2023) 108394

Fig. 7. Simulation of hydrate replacement process of CO2/NH3 mixture at 5 MPa and 260 K.

Fig. 8. Initial/final concentration distribution of CO2 and NH3 molecules.

around the gas-solid junction. Therefore, it can also be concluded that methane molecules in the deeper hydrate layer will be replaced and
NH3 molecules penetrate more strongly than CO2 molecules in the hy­ developed. Meanwhile, the process of NH3 penetration into the hydrate
drate phase, and the pore channels formed by molecular penetration will layer also provides an effective channel for CO2 to enter the hydrate
reduce the mass transfer resistance of CH4 molecules diffusion, and layer. The methane molecules in the surface hydrate layer are replaced

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W. Li et al. Journal of Molecular Graphics and Modelling 119 (2023) 108394

and thus the replacement efficiency is improved.

Fig. 9 depicts the change in the amount of methane in region B
during the replacement of CH4 hydrate with a mixed CO2/NH3 compo­
nent at 5 MPa and different temperatures, and Fig. 10 shows a com­
parison of the amount of methane in region B after the replacement of
the hydrate with CO2 and CO2/NH3 mixture. With both graphs, we can
see the amount of CH4 molecules obtained from the replacement of CO2/
NH3 increased compared with the number of methane molecules ob­
tained from the pure CO2 replacement at the temperature conditions of
250 K and 260 K. However, from 270 K to 290 K, the quantity of
methane molecules replaced by CO2/NH3 decreases. It is due to NH3
dissolution in water being an exothermic reaction. And the solubility of
NH3 molecules in water reduces with the elevate of temperature, which
gradually decreases the penetration ability of NH3 to the hydrate phase.
In this process, the heat released from dissolution will inhibit the
replacement process, so the promotion effect of NH3 on the hydrate
replacement process exists at the optimal temperature.
The effect of NH3 concentration on the CO2 replacement of methane
hydrates was explored under simulated circumstances of 5 MPa and 260
K to study further the impact of NH3 on the CO2 replacement of methane
hydrates. three models (with a certain amount of CO2) were added: 50%
Fig. 10. The number of methane replaced by the CO2 and CO2/NH3 mixture at
CO2 + 50%NH3, 20%CO2 + 80%NH3, and 100% NH3 (Scheme 5) were
different temperatures in region B.
built for the study.
Fig. 11 shows the curves of the quantity of methane replaced by
different concentrations of CO2/NH3 mixed components under 5 MPa
and 260 K simulated settings. The images show the higher the amount of
NH3, the more CH4 molecules in region B at the end of the simulation.
This is because more NH3 molecules penetrate the hydrate layer, and the
resulting pore channels allow more CO2 to enter the hydrate layer. It
increases the ability of CO2 to replace methane hydrate and shows the
larger NH3 concentration is more favorable for CO2 replacement of the
hydrate. The drop in data points in the curve is due to the randomness of
the simulated process and the phenomenon of methane being recaptured
by the water cage.

4. Discussion

When CO2 replacement is used to develop natural gas hydrates in

practice, the extraction conditions should be kept near the optimal
temperature and pressure to obtain better replacement results. In the
case of natural gas hydrate extraction in the presence of water, the CO2
concentration should be appropriately increased to minimize the

Fig. 11. The number of methane replaced by different concentrations of CO2/

NH3 mixture in region B at 5 MPa and 260 K.

suppression effect of H2O molecules to achieve better extraction effi­

ciency. Supposing a CO2/NH3 mixture is added to develop gas hydrates,
the temperature should be kept relatively low, and the NH3 concentra­
tion can be 50% or higher to achieve a significantly better replacement
effect in that case.
Since this study is a theoretical study based on molecular dynamics
simulation, it needs to be combined with relevant laboratory and field
studies to compare and analyze the experimental results to provide
theoretical guidance for natural gas hydrate extraction. In this study, we
only analyzed the influence of conventional CO2 replacement of
methane hydrate and the mixed components of CO2/H2O and CO2/NH3
on its replacement of natural gas hydrate. The low permeability of the
hydrate phase in CO2 replacement should be further investigated to
improve the efficiency of CO2 hydrate replacement.

5. Conclusion
Fig. 9. The number of methane replaced by the CO2/NH3 mixture at different
In this paper, the molecular dynamics method was used to establish
temperatures in region B.

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W. Li et al.
three molecular dynamics models for CO2 replacement of natural gas
hydrate, the reaction process of CO2 replacement of natural gas hydrate
and the influence rule of other components (including H2O and NH3),
and their concentration on the CO2 replacement reaction was deeply
simulated.
The results of the study show that temperature conditions have a
great influence on the replacement of natural gas hydrate. In the tem­
perature range of 250 K–280 K, the higher the temperature, the stronger
the ability of CO2 to replace methane hydrate, and when the tempera­
ture rises to 290 K, the number of CH4 molecules replaced by CO2 from
hydrate decreases instead. In the pressure range of 2 MPa–8 MPa, the
pressure has less effect on the CO2 replacement of natural gas hydrate,
and the number of methane molecules replaced by CO2 is the highest in
the pressure condition of 5 MPa compared to the pressure conditions of
2 MPa and 8 MPa. The above findings suggest that there is an optimal
temperature and pressure condition for the CO2 replacement of
hydrates.
Using the CO2/H2O mixture replacement of natural gas hydrate, H2O
molecules inhibit CO2 replacement of methane hydrate in the pressure
condition of 5 MPa and temperature range of 250 K–290 K, and the
inhibition increases with the increase of H2O molecule concentration.
When replacing the natural gas hydrate with CO2/NH3 mixture, the NH3
molecules in the hydrate phase were more permeable than CO2 mole­
cules, forming pore channels that reduced the mass transfer resistance of
CH4 and make it easier for CO2 to enter the hydrate phase, thus
improving the replacement efficiency. Temperature plays a vital role in
the promotion of NH3. At lower temperatures (250 K and 260 K in this
paper), NH3 positively promoted the CO2 replacement hydrate process.
The number of CH4 molecules replaced from the hydrate increased with
the increase of NH3 concentration. However, after the temperature rises
to 270 K, NH3 shows an inhibitory effect on the CO2 replacement hy­
drate process.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Data availability
The data that has been used is confidential.
Acknowledgments
This work was supported by “Molecular dynamics simulation of CO2
substitution hydrate” (Project No. YCS21213170), an innovative prac­
tical training program for graduate students at Xi’an Shiyou University.
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