A method and device for determining an interaction mechanism of alkane shale and an electronic device
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- CHINA UNIV OF PETROLEUM (BEIJING)
- Filing Date
- 2024-06-11
- Publication Date
- 2026-06-12
Smart Images
Figure CN118748044B_ABST
Abstract
Description
Technical Field
[0001] This specification pertains to the field of shale oil and gas exploration and development, and in particular relates to a method, apparatus, and electronic equipment for determining the interaction mechanism between alkane and shale. Background Technology
[0002] With the continuous advancement of oil and gas exploration and development and technological progress, unconventional oil and gas exploration and development, represented by shale oil and gas, has developed rapidly. Studying the interaction between fluids and pore walls in shale reservoirs is of great significance for shale oil and gas reserve assessment, oil and gas well production capacity prediction, and development scheme design.
[0003] Because the interaction mechanism between alkane and shale in shale reservoirs is very complex and difficult to analyze directly, conventional physical experiments are insufficient to achieve the high temperature and high pressure environment of shale oil and gas reservoirs at the micro-nano scale.
[0004] There is currently no effective solution to the above problems. Summary of the Invention
[0005] This specification provides a method and apparatus for determining the interaction mechanism between alkane shale and graphene. By using a molecular dynamics simulation system to simulate the interaction process between alkane molecules and graphene, it solves the problem of the difficulty in directly analyzing the mechanical characteristics of alkane shale.
[0006] This specification provides a method for determining the interaction mechanism between alkane shale and rock, including:
[0007] A molecular dynamics simulation system was constructed based on the reservoir conditions of shale in the target area;
[0008] The interaction process between a single alkane molecule and graphene was simulated using the molecular dynamics simulation system, and the interaction potential energy between the single alkane molecule and graphene at different interaction distances was obtained.
[0009] Based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the target parameters in the potential energy determination model corresponding to the alkane molecule are determined; wherein, the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and the graphene.
[0010] Based on the target parameters, the mechanical characteristics of the interaction between the alkane molecules and the shale are determined; wherein, the mechanical characteristics are used to determine the shale oil and gas reserves in the target area.
[0011] In one embodiment, the method further includes:
[0012] Obtain the target interaction distance between the individual alkane molecule to be detected and the shale;
[0013] Based on the potential energy determination model and the target interaction distance, the interaction potential energy between the individual alkane molecule to be detected and the shale at the target interaction distance is determined.
[0014] In one embodiment, the interaction distance between the individual alkane molecule and the graphene is the distance between the centroid of the individual alkane molecule and the graphene in a predetermined direction.
[0015] In one embodiment, the molecular dynamics simulation system based on shale reservoir conditions in the target region includes:
[0016] Based on the reservoir conditions of the shale in the target area, the simulated temperature and simulated pressure were determined;
[0017] An initial molecular dynamics simulation system is constructed based on the preset cutoff radius, ensemble, simulation temperature, and simulation pressure.
[0018] The initial molecular dynamics simulation system is subjected to energy minimization processing to obtain a molecular dynamics simulation system with energy less than a preset energy threshold.
[0019] In one embodiment, performing energy minimization processing on the initial molecular dynamics simulation system to obtain a molecular dynamics simulation system with energy less than a preset energy threshold includes:
[0020] Based on the steepest descent algorithm, the positions of the individual alkane molecules and the carbon atoms of the graphene in the initial molecular dynamics simulation system are adjusted to the target positions to obtain the molecular dynamics simulation system.
[0021] In one embodiment, the target parameter further includes the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene. The determination of the target parameter in the potential energy determination model based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances includes:
[0022] The minimum value of the interaction potential energy between the single alkane molecule and the graphene at different interaction distances is determined as the potential well depth of the interaction potential energy between the single alkane molecule and the graphene.
[0023] Based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the potential energy determination model corresponding to the alkane molecule, the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene is determined.
[0024] In one embodiment, determining the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the potential energy determination model corresponding to the alkane molecule includes:
[0025] The intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene is determined according to the following formula:
[0026]
[0027] Among them, D m Let z be the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the carbon atom of the graphene, and z be the interaction distance between the single alkane molecule and the graphene. ε represents the interaction potential energy between the single alkane molecule and the graphene at an interaction distance of z. w The potential well depth is the potential energy of the interaction between the single alkane molecule and the graphene.
[0028] This specification provides an apparatus for determining the interaction mechanism between alkane and shale, comprising:
[0029] The system construction module builds a molecular dynamics simulation system based on the reservoir conditions of shale in the target area;
[0030] The potential energy determination module is used to simulate the interaction process between a single alkane molecule and graphene through the molecular dynamics simulation system, and obtain the interaction potential energy between the single alkane molecule and the graphene at different interaction distances.
[0031] The parameter determination module is used to determine the target parameters in the potential energy determination model corresponding to the alkane molecule based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances; wherein, the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and the graphene.
[0032] The feature determination module determines the mechanical feature information of the interaction between the alkane molecules and the shale; wherein, the mechanical feature information is used to determine the shale oil and gas reserves in the target area.
[0033] This specification also provides an electronic device, including a processor and a memory for storing processor-executable instructions, wherein the processor, when executing the instructions, implements a method for determining an alkane-shale interaction mechanism.
[0034] This specification also provides a computer-readable storage medium storing computer instructions that, when executed, implement a method for determining an alkane-shale interaction mechanism.
[0035] Based on the method and apparatus for determining the interaction mechanism between alkane and shale provided in this specification, a molecular dynamics simulation system is constructed based on the reservoir conditions of the shale in the target area. The molecular dynamics simulation system is used to simulate the interaction process between a single alkane molecule and graphene, obtaining the interaction potential energy of the single alkane molecule and graphene at different interaction distances. Based on the interaction potential energy of the single alkane molecule and graphene at different interaction distances, target parameters in the potential energy determination model corresponding to the alkane molecule are determined. The target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and graphene. Based on the target parameters, mechanical characteristic information of the interaction between the alkane molecule and the shale is determined. The mechanical characteristic information is used to determine the shale oil and gas reserves in the target area. In this way, on the one hand, since the molecular dynamics simulation system is built based on the reservoir conditions of shale in the target area, and graphene has a high similarity to the organic matter (i.e., kerogen) of shale, the mechanical characteristics of the interaction between alkane molecules and shale can be determined based on the target parameters. This avoids the problem that the interaction process between alkane and shale cannot be directly simulated due to the large variety and complex structure of kerogen in shale. In other words, the interaction mechanism between alkane and shale can be accurately determined. On the other hand, the molecular dynamics simulation system can simulate the interaction process between individual alkane molecules and graphene at the nanoscale, solving the problem of difficulty in directly analyzing the mechanical characteristics of the interaction between alkane and shale. This improves the accuracy of determining the interaction mechanism between alkane and shale, and enhances the assessment effect of shale oil and gas reserves and the prediction effect of oil and gas production capacity in the target area. Attached Figure Description
[0036] To more clearly illustrate the embodiments of this specification, the accompanying drawings used in the embodiments will be briefly introduced below. The drawings described below are only some embodiments recorded in this specification. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.
[0037] Figure 1 This is a flowchart illustrating a method for determining the interaction mechanism between alkane and shale, provided in one embodiment of this specification.
[0038] Figure 2 This is a schematic diagram of an initial alkane model provided in one embodiment of this specification;
[0039] Figures 3(a) to (d) are schematic diagrams illustrating the distance between alkane shale rocks at a preset distance, provided in one embodiment of this specification;
[0040] Figure 4 This is a schematic diagram of alkane-shale interactions provided in one embodiment of this specification;
[0041] Figures 5(a) to (d) are schematic diagrams of the potential energy fitting curves of a single alkane molecule and graphene provided in one embodiment of this specification.
[0042] Figure 6 This is a schematic diagram of the electronic device structure provided in one embodiment of this specification;
[0043] Figure 7 This is a schematic diagram of the structural composition of a device for determining the interaction mechanism between alkane and shale, provided in one embodiment of this specification.
[0044] Figure 8 This is a schematic diagram of an initial graphene model provided in one embodiment of this specification. Detailed Implementation
[0045] To enable those skilled in the art to better understand the technical solutions in this specification, the technical solutions in the embodiments of this specification will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this specification, and not all embodiments. Based on the embodiments in this specification, all other embodiments obtained by those skilled in the art without creative effort should fall within the scope of protection of this specification.
[0046] With the continuous advancement of oil and gas exploration and development and technological progress, unconventional oil and gas exploration and development, represented by shale oil and gas, has developed rapidly. Studying the interaction between fluids and pore walls in shale reservoirs is of great significance for shale oil and gas reserve assessment, oil and gas well production capacity prediction, and development scheme design.
[0047] Given the complexity of hydrocarbon-rock interaction mechanisms in shale reservoirs, which are difficult to analyze directly, conventional physical experiments are insufficient to replicate the high-temperature and high-pressure environment of shale oil and gas reservoirs at the micro-nano scale.
[0048] To address the root causes of the aforementioned problems, this specification considers constructing a molecular dynamics simulation system based on the reservoir conditions of shale in the target area. The system simulates the interaction process between a single alkane molecule and graphene, obtaining the interaction potential energy of a single alkane molecule and graphene at different interaction distances. Furthermore, it determines the target parameters for the potential well depth and intermolecular diameter of the interaction potential energy between a single alkane molecule and graphene in the model, where the target parameters include at least the potential well depth. Based on these target parameters, the mechanical characteristics of the interaction between alkane molecules and shale are determined, solving the problem of directly analyzing the mechanical characteristics of the interaction between alkane and shale, and improving the assessment of shale oil and gas reserves and the prediction of oil and gas production capacity in the target area.
[0049] See Figure 1 As shown in the embodiments of this specification, a method for determining the interaction mechanism between alkane shale and rock is provided, wherein the method is specifically applied to the server side. In specific implementation, the method may include the following:
[0050] S101: Molecular dynamics simulation system based on shale reservoir conditions.
[0051] S102: The interaction process between a single alkane molecule and graphene is simulated using the molecular dynamics simulation system to obtain the interaction potential energy between the single alkane molecule and graphene at different interaction distances.
[0052] S103: Based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, determine the target parameter in the potential energy determination model corresponding to the alkane molecule; wherein, the target parameter includes at least the potential well depth of the interaction potential energy between the single alkane molecule and the graphene.
[0053] S104: Based on the target parameters, determine the mechanical characteristics of the interaction between the alkane molecules and the shale; wherein the mechanical characteristics are used to determine the shale oil and gas reserves in the target area.
[0054] Based on the above embodiments, a molecular dynamics simulation system is constructed based on the reservoir conditions of shale in the target area. The system simulates the interaction process between a single alkane molecule and graphene, obtaining the interaction potential energy of a single alkane molecule and graphene at different interaction distances. Then, target parameters for the potential well depth and intermolecular diameter of the interaction potential energy between a single alkane molecule and graphene are determined in the potential energy determination model corresponding to the alkane molecule. The target parameters include at least the potential well depth of the interaction potential energy between a single alkane molecule and graphene. Based on the target parameters, the mechanical characteristics of the interaction between alkane molecules and shale are determined, solving the problem of directly analyzing the mechanical characteristics of the interaction between alkane and shale, and improving the assessment effect of shale oil and gas reserves and the prediction effect of oil and gas production capacity in the target area.
[0055] In some embodiments, the target area may refer to an area where shale oil and gas may exist. Further, the target area may specifically be a stratigraphic region where drilling is conducted and shale oil and gas exploration and development is underway.
[0056] In some embodiments, the reservoir conditions of the shale described above can be the geological and environmental conditions required for the formation and storage of shale oil. Specifically, the reservoir conditions of the shale can include: the geological conditions required for the formation and storage of shale oil, storage conditions, and formation pressure and temperature, etc., wherein the geological conditions can include the organic matter content and thermal maturity of the shale; the storage conditions can include the porosity and permeability of the shale, etc.
[0057] In some embodiments, the interaction process between a single alkane molecule and graphene can be simulated using the molecular dynamics simulation system in the following manner to obtain the interaction potential energy of the single alkane molecule and the graphene at different interaction distances, including:
[0058] The distance between a single alkane molecule and graphene is set to a preset distance value, and the interaction process between the single alkane molecule and graphene is simulated by the molecular dynamics simulation system to obtain the interaction potential energy between the single alkane molecule and graphene at different interaction distances.
[0059] Among them, alkane molecules can be such as Figure 2 The examples shown are methane, ethane, octane, and octadecane. The preset distance can be 1 nm, 5 nm, 10 nm, etc.
[0060] For example, taking a preset distance of 1 nm as an example, referring to Figure 3(a), the distance between methane molecules and graphene is set to 1 nm; then, the interaction process between a single methane molecule and graphene is simulated by a molecular dynamics simulation system to obtain the interaction potential energy of a single methane molecule and graphene at different interaction distances; referring to Figure 3(b), the distance between ethane molecules and graphene is set to 1 nm; referring to Figure 3(c), the distance between octane molecules and graphene is set to 1 nm; referring to Figure 3(d), the distance between octadecane molecules and graphene is set to 1 nm.
[0061] Thus, the interaction potential energy (i.e., interaction strength or non-bonded interaction strength) between the single alkane molecule and the graphene at different interaction distances, obtained by simulation based on the above-mentioned preset distance, can be seen in Table 1 below.
[0062] Table 1
[0063]
[0064] In some embodiments, the aforementioned mechanical characteristic information may include the potential well depth of the interaction potential energy between a single alkane molecule and the graphene.
[0065] The potential well depth can be used to determine the molecular binding ability between the alkane molecules and the shale. That is, the greater the potential well depth between the alkane molecules and the shale, the stronger the molecular binding ability; conversely, the smaller the potential well depth, the weaker the molecular binding ability. Thus, by fitting the potential well depth, the interaction mechanism between alkane molecules and shale can be better analyzed.
[0066] In some embodiments, the method may further include the following:
[0067] S1: Obtain the target interaction distance between the individual alkane molecule to be detected and the shale;
[0068] S2: Based on the potential energy determination model and the target interaction distance, determine the interaction potential energy between the single alkane molecule to be detected and the shale at the target interaction distance.
[0069] Based on the above embodiments, the interaction potential energy between a single alkane molecule to be detected and shale at the target distance can be obtained.
[0070] In some embodiments, the interaction distance between the single alkane molecule and the graphene can be the distance between the centroid of the single alkane molecule and the graphene in a predetermined direction.
[0071] For details, please refer to Figure 4 As shown, z s x can be the abscissa of the position of the centroid of the alkane molecule; x can be the ordinate of the position of the centroid of the alkane molecule; z can be the distance between the alkane molecule and the graphene in the vertical direction, that is, the interaction distance between a single alkane molecule and the graphene, which can be the distance between the centroid of the single alkane molecule and the graphene in the z direction.
[0072] In some embodiments, the method for constructing a molecular dynamics simulation system based on the reservoir conditions of shale in the target area may further include the following:
[0073] S1: Based on the reservoir conditions of the shale in the target area, determine the simulated temperature and simulated pressure;
[0074] S2: Construct an initial molecular dynamics simulation system based on the preset cutoff radius, ensemble, simulation temperature, and simulation pressure;
[0075] S3: Perform energy minimization processing on the initial molecular dynamics simulation system to obtain a molecular dynamics simulation system with energy less than a preset energy threshold.
[0076] In some embodiments, the above-mentioned determination of simulated temperature and simulated pressure based on the shale reservoir conditions of the target area includes, in specific implementation, referring to the shale reservoir conditions of a certain region shown in Table 2 below.
[0077] Table 2
[0078] Serial Number shale Original formation pressure / MPa Reservoir temperature / °C 1 Shale in Region 1 37 122 2 Shale in Region 2 37 135 3 Shale in Region 3 40.4 135
[0079] The selectable range for the original formation pressure of the three shale formations in Table 2 is 30–41 MPa, and the selectable range for the original formation temperature is 120–135 °C. To balance simulation accuracy, computational cost, and practical application requirements, the simulated pressure of the shale in the target area can be determined based on the selectable range of the original formation pressure of the three shale formations, and the simulated temperature of the shale in the target area can be determined based on the selectable range of the original formation temperature of the three shale formations.
[0080] In some embodiments, the aforementioned preset cutoff radius may specifically be less than or equal to half of the shortest side of the graphene model.
[0081] Specifically, when simulating the interaction between a single alkane molecule and graphene in a molecular dynamics simulation system, if the distance between the single alkane molecule and graphene is less than a preset cutoff radius, the interaction between the single alkane molecule and graphene can be ignored. Therefore, the influence of periodic atoms on the molecular dynamics simulation system can be eliminated by using the preset cutoff radius.
[0082] In some embodiments, the above-mentioned ensemble may specifically include: microcanonical ensemble (NVE), canonical ensemble (NVT), isobaric isothermal ensemble (NPT) and macrocanonical ensemble (μVT), where N is the number of particles, V is the volume, T is the temperature, P is the pressure, E is the total energy, and μ represents the chemical potential.
[0083] Specifically, because the canonical ensemble (NVT) can maintain a constant temperature in the molecular dynamics simulation system while allowing individual alkane molecules and graphene solid molecules to move freely at this constant temperature, a molecular dynamics simulation system can be constructed based on the canonical ensemble (NVT). In this way, during the simulation of the interaction between a single alkane molecule and graphene, both the graphene solid molecule and the single alkane molecule are within a fixed volume range, and the simulation temperature is 393 K. Here, the canonical ensemble can be used to simulate a constant volume (N is the number of particles, V is the volume, and T is the temperature).
[0084] In some embodiments, the specific parameters of the regular ensemble (NVT) may include:
[0085] 1. Simulation steps: refers to the total number of time integration steps performed throughout the entire simulation process;
[0086] 2. Simulation step size: refers to the time interval of each step of time integration in a molecular dynamics simulation;
[0087] 3. Simulation time: refers to the total time of the entire simulation run. For example, the simulation time can be set to 2ns, so that the macroscopic properties and microscopic structure of the molecular dynamics simulation system can reach a stable state within 2ns.
[0088] 4. Simulation temperature: refers to the target temperature that the system must maintain in molecular dynamics simulations. Through thermal coupling, the simulation system will be adjusted to this temperature to ensure that the energy and dynamic behavior conform to the specified thermodynamic conditions. For example, the simulation temperature can be set to 393K.
[0089] 5. Thermal coupling method: also known as temperature control algorithm, it can be used to adjust and maintain the simulated temperature;
[0090] 6. Periodic boundary conditions: These can be used in molecular dynamics simulations to reduce boundary effects by assuming the system's boundaries are infinitely repeating, thus enabling more realistic simulations of large-scale systems. For example, when simulating a liquid in a finite-size system, molecules at the system boundaries may experience different interactions than other molecules, potentially leading to abnormal behavior. Periodic boundary conditions can mitigate this effect. Specifically, periodic boundary conditions can be applied along the x, y, and z coordinate axes.
[0091] Specifically, the main parameters of the above-mentioned canonical ensemble (NVT) can be found in Table 3 below.
[0092] Table 3
[0093]
[0094]
[0095] Furthermore, prior to canonical ensemble (NVT) simulations, the thermal coupling method can be determined based on the properties, conditions, and purpose of the molecular dynamics simulation system to ensure the accuracy and reliability of the simulation process.
[0096] Among them, thermal coupling methods can include Velocity-rescale thermal baths, Nosé-Hoover Thermostat thermal baths, and Andersen Thermostat thermal baths. The differences between these thermal coupling methods in terms of physical principles, applicable systems, computational efficiency and complexity, and stability can be shown in Table 4 below.
[0097] Table 4
[0098]
[0099] Since the molecular dynamics simulation system based on the reservoir conditions of shale in the target area is an isothermal system, the Velocity-rescale thermal bath can be chosen as the thermal coupling method for the molecular dynamics simulation system in order to achieve high accuracy and low computational cost in the equilibrium simulation.
[0100] In some embodiments, the initial molecular dynamics simulation system undergoes energy minimization processing to obtain a molecular dynamics simulation system with energy less than a preset energy threshold. In specific implementations, the method may further include the following:
[0101] S1: Based on the steepest descent algorithm, adjust the positions of the individual alkane molecules and the carbon atoms of the graphene in the initial molecular dynamics simulation system to the target positions to obtain the molecular dynamics simulation system.
[0102] In some embodiments, the specific method may include: gradually adjusting the positions of the individual alkane molecule and the carbon atoms of the graphene along the direction with the steepest energy gradient until the positions of the individual alkane molecule and the graphene reach the target positions. In this way, when the positions of the individual alkane molecule and the graphene reach the target positions, the energy of the initial molecular dynamics simulation system is less than a preset energy threshold. The initial molecular dynamics simulation system with an energy less than the preset energy threshold can be identified as the molecular dynamics simulation system.
[0103] In some embodiments, the specific parameters of the energy minimization process may include:
[0104] 1. Simulation steps: The total number of steps to minimize energy. Too many steps will increase the computational cost.
[0105] 2. Simulation step size: Too large a step size may lead to structural instability, while too small a step size will increase the computation time;
[0106] 3. Simulation time: The total time spent on energy minimization is equal to the product of the number of steps and the step size;
[0107] 4. Convergence value: When the energy change of the molecular dynamics simulation system is less than the convergence value, it is considered that the energy minimization has reached a stable state.
[0108] 5. Integration method: namely, the steepest descent algorithm, which can gradually adjust the positions of the individual alkane molecules and the carbon atoms of the graphene along the direction of the steepest energy gradient;
[0109] 6. Periodic boundary conditions.
[0110] Specifically, the parameter values for the energy minimization processing parameters mentioned above can be shown in Table 5 below.
[0111] Table 5
[0112] parameter Parameter value Simulated steps 50000 Simulated step size 0.01ps Simulation time 0.5ns Convergence value 1000 Points system Steepest Descent Algorithm Periodic boundary conditions xyz
[0113] In some embodiments, the target parameter further includes the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene. The method for determining the target parameter in the potential energy determination model based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances may further include the following:
[0114] S1: The minimum value of the interaction potential energy between the single alkane molecule and the graphene at different interaction distances is determined as the potential well depth of the interaction potential energy between the single alkane molecule and the graphene.
[0115] S2: Based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the potential energy determination model corresponding to the alkane molecule, determine the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene.
[0116] In some embodiments, the minimum value of the interaction potential energy between the single alkane molecule and the graphene at different interaction distances is determined as the potential well depth of the interaction potential energy between the single alkane molecule and the graphene. Specifically, this includes: referring to Figures 5(a) to (d), determining the potential energy fitting curve between the single alkane molecule and the graphene by the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, and then determining the potential well depth of the interaction potential energy between the single alkane molecule and the graphene based on the lowest point of the potential energy fitting curve.
[0117] Taking methane as an example, the potential energy fitting curve of a single methane molecule and graphene can be generated by the interaction potential energy of a single methane molecule and graphene at different interaction distances, as shown in Figure 5(a). Then, the potential well depth of the interaction potential energy between a single methane molecule and graphene can be determined based on the lowest point of the potential energy fitting curve.
[0118] In some embodiments, the method determines the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the potential energy determination model corresponding to the alkane molecule. In specific implementations, the method may further include the following:
[0119] S1: Determine the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene according to the following formula:
[0120]
[0121] Among them, D m Let z be the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the carbon atom of the graphene, and z be the interaction distance between the single alkane molecule and the graphene. ε represents the interaction potential energy between the single alkane molecule and the graphene at an interaction distance of z. w The potential well depth is the potential energy of the interaction between the single alkane molecule and the graphene.
[0122] Where, when D mWhen = 1.165z, That is, the intermolecular interaction potential energy between the alkyl group corresponding to a single alkane molecule and the carbon atom of the graphene is 1.165 when the intermolecular diameter is 0, meaning there is no mutual attraction or repulsion between them. Furthermore, D m It can also be used to represent the van der Waals radius (i.e., the shortest distance that two particles can get close to each other before they start to repel each other) between the alkyl group corresponding to a single alkane molecule and the carbon atom of the graphene.
[0123] When D m When z = z, The first derivative is equal to 0. The minimum value is reached, at which point the potential well depth ε of the interaction potential energy between a single alkane molecule and the graphene is obtained. w Maximum, that is, at D m The interaction potential energy between the single alkane molecule and the graphene is strongest under the z-condition.
[0124] In some embodiments, the interaction potential energy between the single alkane molecule to be detected and the shale at the target interaction distance can be determined based on the potential energy determination model, the target interaction distance and potential well depth between the single alkane molecule to be detected and the shale, and the intermolecular diameter. For example, taking methane as the alkane molecule to be detected, a potential energy determination model corresponding to methane can be obtained, and the target interaction distance between the single methane molecule to be detected and the shale can be substituted into the formula corresponding to the potential energy determination model.
[0125]
[0126] The interaction potential energy between the single methane molecule to be detected and the shale at the distance between the target and the target is obtained.
[0127] In some embodiments, the target parameters in the potential energy determination model corresponding to each alkane molecule, determined based on the interaction potential energy between a single alkane molecule and the graphene at different interaction distances, are shown in Table 6.
[0128] Table 6
[0129] parameter methane Ethane Octane Octadecane εw 9.7930 58.462 127.9495 425.2179 Dm 0.2491 0.3214 0.3354 0.2262
[0130] Based on the above embodiments, compared with conventional physical experiments, the microscopic numerical molecular dynamics simulation system is simpler and easier to implement, and can simulate the high-temperature and high-pressure environment of shale oil reservoirs at the nanoscale to determine the mechanical characteristics of the interaction between alkane molecules and shale. Furthermore, the molecular dynamics simulation system can obtain the phase trajectory of the molecular system by numerically solving the classical mechanical equations of motion, and calculate the average values of the molecular dynamics simulation system to determine the macroscopic thermodynamic properties.
[0131] The average value of a molecular dynamics simulation system can be obtained by averaging molecular trajectories over a period of time during the simulation. This averaging typically involves physical quantities such as position, velocity, and energy. The average value of the molecular dynamics simulation system can help understand the macroscopic properties of the system, thereby revealing its thermodynamic behavior.
[0132] As can be seen from the above, the method for determining the interaction mechanism between alkane and shale provided in this specification constructs a molecular dynamics simulation system based on the reservoir conditions of shale in the target area; the molecular dynamics simulation system simulates the interaction process between a single alkane molecule and graphene to obtain the interaction potential energy of the single alkane molecule and graphene at different interaction distances; based on the interaction potential energy of the single alkane molecule and graphene at different interaction distances, the target parameters in the potential energy determination model corresponding to the alkane molecule are determined; wherein, the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and graphene; based on the target parameters, the mechanical characteristic information of the interaction between the alkane molecule and the shale is determined; wherein, the mechanical characteristic information is used to determine the shale oil and gas reserves in the target area. In this way, on the one hand, since the molecular dynamics simulation system is built based on the reservoir conditions of shale in the target area, and graphene has a high similarity to the organic matter (i.e., kerogen) of shale, the mechanical characteristics of the interaction between alkane molecules and shale can be determined based on the target parameters. This avoids the problem that the interaction process between alkane and shale cannot be directly simulated due to the large variety and complex structure of kerogen in shale. In other words, the interaction mechanism between alkane and shale can be accurately determined. On the other hand, the molecular dynamics simulation system can simulate the interaction process between individual alkane molecules and graphene at the nanoscale, solving the problem of difficulty in directly analyzing the mechanical characteristics of the interaction between alkane and shale. This improves the accuracy of determining the interaction mechanism between alkane and shale, and enhances the assessment effect of shale oil and gas reserves and the prediction effect of oil and gas production capacity in the target area.
[0133] This specification also provides an electronic device, including a processor and a memory for storing processor-executable instructions. Specifically, the processor can perform the following steps according to the instructions: constructing a molecular dynamics simulation system based on the shale reservoir conditions of a target region; simulating the interaction process between a single alkane molecule and graphene using the molecular dynamics simulation system to obtain the interaction potential energy of the single alkane molecule and the graphene at different interaction distances; determining target parameters in the potential energy determination model corresponding to the alkane molecule based on the interaction potential energy of the single alkane molecule and the graphene at different interaction distances; wherein the target parameters at least include the potential well depth of the interaction potential energy between the single alkane molecule and the graphene; and determining the mechanical characteristic information of the interaction between the alkane molecule and the shale based on the target parameters; wherein the mechanical characteristic information is used to determine the shale oil and gas reserves of the target region.
[0134] To execute the above instructions more accurately, please refer to... Figure 6 As shown in the embodiments of this specification, another specific electronic device is also provided, wherein the electronic device includes a network communication port 601, a processor 602 and a memory 603, and the above structures are connected by internal cables so that the various structures can perform specific data interaction.
[0135] Specifically, the network communication port 601 can be used to construct a molecular dynamics simulation system based on the reservoir conditions of the shale in the target area.
[0136] The processor 602 can specifically be used to simulate the interaction process between a single alkane molecule and graphene through the molecular dynamics simulation system, to obtain the interaction potential energy of the single alkane molecule and graphene at different interaction distances; based on the interaction potential energy of the single alkane molecule and graphene at different interaction distances, to determine the target parameters in the potential energy determination model corresponding to the alkane molecule; wherein the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and graphene; based on the target parameters, to determine the mechanical characteristic information of the interaction between the alkane molecule and the shale; wherein the mechanical characteristic information is used to determine the shale oil and gas reserves in the target area.
[0137] The memory 603 can be used to store the corresponding instruction program.
[0138] Based on the above method, the relevant structural performance of electronic devices can be effectively utilized to improve the data processing speed of electronic devices and efficiently realize the effective frequency band identification of water hammer signals.
[0139] In this embodiment, the network communication port 601 can be a virtual port bound to different communication protocols, thereby enabling the sending or receiving of different data. For example, the network communication port can be a port responsible for web data communication, a port responsible for FTP data communication, or a port responsible for email data communication. Furthermore, the network communication port can also be a physical communication interface or communication chip. For example, it can be a wireless mobile network communication chip, such as GSM or CDMA; it can also be a Wi-Fi chip; or it can be a Bluetooth chip.
[0140] In this embodiment, the processor 602 can be implemented in any suitable manner. For example, the processor can take the form of a microprocessor or processor and a computer-readable medium storing computer-readable program code (e.g., software or firmware) executable by the (micro)processor, logic gates, switches, application-specific integrated circuits (ASICs), programmable logic controllers, and embedded microcontrollers, etc. This specification is not limiting.
[0141] In this embodiment, the memory 603 may include multiple layers. In a digital system, anything that can store binary data can be a memory. In an integrated circuit, a circuit with storage function but no physical form is also called a memory, such as RAM, FIFO, etc. In a system, a storage device with a physical form is also called a memory, such as a memory stick, TF card, etc.
[0142] This specification also provides a computer-readable storage medium based on the above-described method for determining the interaction mechanism between alkane and shale. The computer-readable storage medium stores computer program instructions that, when executed, implement the following: constructing a molecular dynamics simulation system based on the reservoir conditions of the shale in the target region; simulating the interaction process between a single alkane molecule and graphene using the molecular dynamics simulation system to obtain the interaction potential energy of the single alkane molecule and the graphene at different interaction distances; determining target parameters in the potential energy determination model corresponding to the alkane molecule based on the interaction potential energy of the single alkane molecule and the graphene at different interaction distances; wherein the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and the graphene; and determining the mechanical characteristic information of the interaction between the alkane molecule and the shale based on the target parameters; wherein the mechanical characteristic information is used to determine the shale oil and gas reserves in the target region.
[0143] In this embodiment, the storage medium includes, but is not limited to, Random Access Memory (RAM), Read-Only Memory (ROM), cache, hard disk drive (HDD), or memory card. The memory can be used to store computer program instructions. The network communication unit can be an interface configured according to standards specified in the communication protocol for network connection communication.
[0144] In this embodiment, the specific functions and effects implemented by the program instructions stored in the computer-readable storage medium can be explained in comparison with other embodiments, and will not be repeated here.
[0145] See Figure 7 At the software level, embodiments of this specification also provide a device for determining the interaction mechanism between alkane shale and rock, which may specifically include the following structural modules:
[0146] System construction module 701 constructs a molecular dynamics simulation system based on the reservoir conditions of shale in the target area;
[0147] The potential energy determination module 702 is used to simulate the interaction process between a single alkane molecule and graphene through the molecular dynamics simulation system, and obtain the interaction potential energy between the single alkane molecule and the graphene at different interaction distances.
[0148] The parameter determination module 703 is used to determine the target parameters in the potential energy determination model corresponding to the alkane molecule based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances; wherein, the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and the graphene.
[0149] The feature determination module 704 determines the mechanical feature information of the interaction between the alkane molecules and the shale; wherein the mechanical feature information is used to determine the shale oil and gas reserves in the target area.
[0150] In some embodiments, the method further includes:
[0151] Obtain the target interaction distance between the individual alkane molecule to be detected and the shale;
[0152] Based on the potential energy determination model and the target interaction distance, the interaction potential energy between the single alkane molecule to be detected and the shale at the target interaction distance is determined.
[0153] In some embodiments, the interaction distance between the individual alkane molecule and the graphene is the distance between the centroid of the individual alkane molecule and the graphene in a predetermined direction.
[0154] In some embodiments, when the system construction module 701 is specifically implemented, it determines the simulation temperature and simulation pressure based on the reservoir conditions of the shale in the target area; it constructs an initial molecular dynamics simulation system based on a preset cutoff radius, ensemble, the simulation temperature, and the simulation pressure; and it uses an energy processing module to perform energy minimization processing on the initial molecular dynamics simulation system to obtain a molecular dynamics simulation system with energy less than a preset energy threshold.
[0155] In some embodiments, when the energy processing module is specifically implemented, the positions of the individual alkane molecules and the carbon atoms of the graphene in the initial molecular dynamics simulation system are adjusted to the target positions based on the steepest descent algorithm to obtain the molecular dynamics simulation system.
[0156] In some embodiments, when the parameter determination module 703 is specifically implemented, the target parameter further includes the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene; the minimum value of the interaction potential energy between the single alkane molecule and the graphene at different interaction distances is determined as the potential well depth of the interaction potential energy between the single alkane molecule and the graphene; the diameter determination module is used to determine the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the potential energy determination model corresponding to the alkane molecule.
[0157] In some embodiments, when the diameter determination module is specifically implemented, the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene is determined according to the following formula:
[0158]
[0159] Among them, D m Let z be the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the carbon atom of the graphene, and z be the interaction distance between the single alkane molecule and the graphene. ε represents the interaction potential energy between the single alkane molecule and the graphene at an interaction distance of z. w The potential well depth is the potential energy of the interaction between the single alkane molecule and the graphene.
[0160] It should be noted that the units, devices, or modules described in the above embodiments can be implemented by computer chips or physical entities, or by products with certain functions. For ease of description, the above devices are described by dividing them into various modules according to their functions. Of course, in implementing this specification, the functions of each module can be implemented in one or more software and / or hardware, or the module that implements the same function can be implemented by a combination of multiple sub-modules or sub-units, etc. The device embodiments described above are merely illustrative. For example, the division of units is only a logical functional division, and there may be other division methods in actual implementation. For example, multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Furthermore, the coupling or direct coupling or communication connection between the devices or units shown or discussed can be through some interfaces, and the indirect coupling or communication connection between devices or units can be electrical, mechanical, or other forms.
[0161] As can be seen from the above, the alkane-shale interaction mechanism determination device provided in the embodiments of this specification has several advantages. Firstly, since the molecular dynamics simulation system is built based on the reservoir conditions of the shale in the target area, and graphene has a high similarity to the organic matter (i.e., kerogen) of shale, it can determine the mechanical characteristics of the interaction between alkane molecules and shale based on target parameters. This avoids the problem of being unable to directly simulate the interaction process between alkane and shale due to the diverse types and complex structures of kerogen in shale. In other words, it can accurately determine the interaction mechanism between alkane and shale. Secondly, through the molecular dynamics simulation system, the interaction process between a single alkane molecule and graphene can be simulated at the nanoscale, solving the problem of difficulty in directly analyzing the mechanical characteristics of the interaction between alkane and shale. This improves the accuracy of determining the interaction mechanism between alkane and shale, and enhances the assessment effect of shale oil and gas reserves and the prediction effect of oil and gas production capacity in the target area.
[0162] In a specific scenario example, the method and apparatus for alkane-shale interaction mechanisms provided in this specification can be applied. By utilizing a molecular dynamics simulation system to simulate the interaction process between alkane molecules and graphene, the problem of directly analyzing the mechanical characteristics of alkane-shale interactions can be solved. Specific implementation details can be found below.
[0163] S1: Preparation of the molecular dynamics simulation system.
[0164] In practical implementation, considering that the organic matter component of shale is mainly kerogen, and that kerogen has many types and a very complex structure, graphene is used in this embodiment to approximate the organic matter of shale in order to simplify calculations and improve simulation efficiency. The initial graphene model can be found in [reference needed]. Figure 8 As shown.
[0165] Specifically, the surface size of the graphene model can be 2.97 × 2.94 nm. 2 The lengths of the graphene model in the x and y coordinate directions correspond to the length of the shale on the reservoir wall, while the length of the graphene model in the z coordinate direction is 8 nm. Specific graphene model parameters can be found in Table 7.
[0166] Table 7
[0167]
[0168] S2: Derivation of the model for determining the potential energy of alkane shale.
[0169] The interaction between a fluid and a solid can be described by the Lennard-Jones potential, which has the following form:
[0170]
[0171] in: σ is the fluid-structure attraction potential coefficient; r is the distance between the fluid molecules and the molecules on the solid wall; σ m This represents the average effective intermolecular diameter.
[0172] The interactions between molecular pairs are considered independent and additive. Integrating the molecular potential energy yields the total interaction of all solid surface molecules on fluid molecules:
[0173]
[0174] Where: z s ρ is the x-coordinate of the alkane molecule's center of mass; x is the y-coordinate of the alkane molecule's center of mass; z is the perpendicular distance between the solid surface molecule and the alkane molecule; ρ s The molecular number density is the solid surface area.
[0175] By x 2 +z 2 =r 2 Integrating the above equation, we get:
[0176]
[0177] Introducing the Hamelk constant A in fluid-structure interaction ls :
[0178]
[0179] Where: ρ f The number density of fluid molecules.
[0180] Substituting equation (4) into equation (3), we get:
[0181]
[0182] In formula (6) for For ε w Formula (7) can be obtained:
[0183]
[0184] Formula (7) is the potential energy determination model for a single alkane molecule and graphene, where ε represents the interaction potential energy between the single alkane molecule and the graphene at an interaction distance of z. w The potential well depth is the potential energy of the interaction between the single alkane molecule and the graphene.
[0185] Furthermore, the original formula is in the form of Where Δ represents the interlayer spacing of the graphene walls. Since this molecular dynamics simulation system involves only one layer of graphene, therefore... This item is erased.
[0186] In practice, the molecular dynamics simulation system in this embodiment is programmed independently and visualized using VMD (Visual Molecular Dynamics).
[0187] Based on the above scenario examples, the method for determining the alkane-shale interaction mechanism provided in this specification has been verified. On the one hand, since the molecular dynamics simulation system is constructed based on the reservoir conditions of the shale in the target area, and graphene has a high similarity to the organic matter (i.e., kerogen) of shale, the mechanical characteristics of the interaction between alkane molecules and shale can be determined based on the target parameters. This avoids the problem that the interaction process between alkane and shale cannot be directly simulated due to the large variety and complex structure of kerogen in shale. In other words, the interaction mechanism between alkane and shale can be accurately determined. On the other hand, the molecular dynamics simulation system can simulate the interaction process between a single alkane molecule and graphene at the nanoscale, solving the problem of difficulty in directly analyzing the mechanical characteristics of the interaction between alkane and shale. This improves the accuracy of determining the interaction mechanism between alkane and shale, and enhances the assessment effect of shale oil and gas reserves and the prediction effect of oil and gas production capacity in the target area.
[0188] While this specification provides the steps of operation for the methods described in the embodiments or flowcharts, more or fewer steps may be included based on conventional or non-inventive means. The order of steps listed in the embodiments is merely one possible order of execution among many steps and does not represent the only possible order. In actual device or client product execution, the methods shown in the embodiments or drawings may be executed sequentially or in parallel (e.g., in a parallel processor or multi-threaded processing environment, or even a distributed data processing environment). The terms "comprising," "including," or any other variations thereof are intended to cover a non-exclusive inclusion, such that a process, method, product, or apparatus that comprises a list of elements includes not only those elements but also other elements not expressly listed, or elements inherent to such a process, method, product, or apparatus. Without further limitations, the presence of other identical or equivalent elements in a process, method, product, or apparatus that includes said elements is not excluded. The terms "first," "second," etc., are used to denote names and do not indicate any particular order.
[0189] Those skilled in the art will also know that, besides implementing the controller using purely computer-readable program code, the same functions can be achieved by logically programming the method steps, making the controller function as logic gates, switches, application-specific integrated circuits (ASICs), programmable logic controllers (PLCs), and embedded microcontrollers. Therefore, such a controller can be considered a hardware component, and the devices within it used to implement various functions can also be considered structures within that hardware component. Alternatively, the devices used to implement various functions can be considered as both software modules implementing the method and structures within a hardware component.
[0190] As can be seen from the above description of the embodiments, those skilled in the art can clearly understand that this specification can be implemented by means of software plus necessary general-purpose hardware platforms. Based on this understanding, the technical solutions of this specification can essentially be embodied in the form of a software product. This computer software product can be stored in a storage medium, such as ROM / RAM, magnetic disk, optical disk, etc., and includes several instructions to cause a computer device (which may be a personal computer, mobile terminal, server, or network device, etc.) to execute the methods described in the various embodiments or some parts of the embodiments of this specification.
[0191] Although this specification has been described by way of examples, those skilled in the art will recognize that many variations and modifications are possible without departing from the spirit of this specification, and it is intended that the appended claims cover such variations and modifications without departing from the spirit of this specification.
Claims
1. A method for determining an alkane shale interaction mechanism, the method comprising: include: A molecular dynamics simulation system was constructed based on the reservoir conditions of shale in the target area; The interaction process between a single alkane molecule and graphene was simulated using the molecular dynamics simulation system, and the interaction potential energy between the single alkane molecule and graphene at different interaction distances was obtained. Based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the target parameters in the potential energy determination model corresponding to the alkane molecule are determined; wherein, the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene. Based on the target parameters, the mechanical characteristics of the interaction between the alkane molecules and the shale are determined; wherein, the mechanical characteristics are used to determine the shale oil and gas reserves in the target area; The determination of target parameters in the potential energy determination model corresponding to the alkane molecule, based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, includes: The minimum value of the interaction potential energy between the single alkane molecule and the graphene at different interaction distances is determined as the potential well depth of the interaction potential energy between the single alkane molecule and the graphene. Based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the potential energy determination model corresponding to the alkane molecule, the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene is determined according to the following formula: wherein, is the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the carbon atom of the graphene, is the interaction distance between the single alkane molecule and the graphene, is the interaction potential energy of the single alkane molecule and the graphene at an interaction distance of z, is the potential well depth of the interaction potential energy between the single alkane molecule and the graphene.
2. The method according to claim 1, characterized in that, The method further includes: Obtain the target interaction distance between the individual alkane molecule to be detected and the shale; Based on the potential energy determination model and the target interaction distance, the interaction potential energy between the single alkane molecule to be detected and the shale at the target interaction distance is determined.
3. The method according to claim 1, characterized in that, The interaction distance between the individual alkane molecule and the graphene is the distance between the centroid of the individual alkane molecule and the graphene in a predetermined direction.
4. The method according to claim 3, characterized in that, The molecular dynamics simulation system based on shale reservoir conditions in the target region includes: Based on the reservoir conditions of the shale in the target area, the simulated temperature and simulated pressure were determined; An initial molecular dynamics simulation system is constructed based on the preset cutoff radius, ensemble, simulation temperature, and simulation pressure. The initial molecular dynamics simulation system is subjected to energy minimization processing to obtain a molecular dynamics simulation system with energy less than a preset energy threshold.
5. The method according to claim 4, characterized in that, The step of performing energy minimization processing on the initial molecular dynamics simulation system to obtain a molecular dynamics simulation system with energy less than a preset energy threshold includes: Based on the steepest descent algorithm, the positions of the individual alkane molecules and the carbon atoms of the graphene in the initial molecular dynamics simulation system are adjusted to the target positions to obtain the molecular dynamics simulation system.
6. A device for determining the interaction mechanism between alkane shale and rock, characterized in that, include: The system construction module builds a molecular dynamics simulation system based on the reservoir conditions of shale in the target area; The potential energy determination module is used to simulate the interaction process between a single alkane molecule and graphene through the molecular dynamics simulation system, and obtain the interaction potential energy between the single alkane molecule and the graphene at different interaction distances. The parameter determination module is used to determine the target parameters in the potential energy determination model corresponding to the alkane molecule based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances; wherein, the target parameters include at least the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene. The feature determination module determines the mechanical feature information of the interaction between the alkane molecules and the shale; wherein, the mechanical feature information is used to determine the shale oil and gas reserves in the target area; The determination of target parameters in the potential energy determination model corresponding to the alkane molecule, based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, includes: The minimum value of the interaction potential energy between the single alkane molecule and the graphene at different interaction distances is determined as the potential well depth of the interaction potential energy between the single alkane molecule and the graphene. Based on the interaction potential energy between the single alkane molecule and the graphene at different interaction distances, the potential well depth of the interaction potential energy between the single alkane molecule and the graphene, and the potential energy determination model corresponding to the alkane molecule, the intermolecular diameter between the alkyl group corresponding to the single alkane molecule and the graphene is determined according to the following formula: in, The intermolecular diameter is the diameter between the alkyl group corresponding to the single alkane molecule and the carbon atom of the graphene. The interaction distance between the individual alkane molecule and the graphene. Let z be the interaction potential energy between the single alkane molecule and the graphene at an interaction distance of z. The potential well depth is the potential energy of the interaction between the single alkane molecule and the graphene.
7. An electronic device, characterized in that, The method includes a processor and a memory for storing processor-executable instructions, wherein the processor, when executing the instructions, implements the steps of the method for determining the alkane-shale interaction mechanism according to any one of claims 1 to 5.
8. A computer-readable storage medium, characterized in that, It stores computer instructions that, when executed by a processor, implement the steps of the method for determining the interaction mechanism of alkane shale as described in any one of claims 1 to 5.