Method, apparatus and medium for predicting wettability of reduced graphene oxide membrane by molten lithium

Abstract

The application discloses a prediction method and device for reducing the melting lithium wetting property of a graphene oxide film and a medium, and relates to the technical field of lithium metal battery electrode materials. The method comprises the following steps: constructing a melting lithium wetting model and a melting lithium infiltration model; obtaining a target oxidation concentration; determining the size of a first contact angle of the melting lithium under the target oxidation concentration by MD simulation based on the melting lithium wetting model and preset simulation conditions; and determining the size of a second contact angle, the oxygen-containing functional group and the carbon oxidation ratio under the target oxidation concentration by MD simulation based on the melting lithium infiltration model and the simulation conditions. The application is used to solve the problem that the oxidation concentration regulation accuracy of the reduced graphene oxide film is insufficient in the prior art, and liquid lithium cannot be uniformly wetted. The application realizes the accurate regulation of the oxidation concentration by predicting the wetting property corresponding to the target oxidation concentration, so that the liquid lithium can be uniformly wetted.

Description

Technical Field

[0001] This application relates to the field of lithium metal battery electrode materials technology, and in particular to a method, equipment and medium for predicting the wettability of molten lithium in a reduced graphene oxide film. Background Technology

[0002] Lithium metal batteries are considered an ideal choice for next-generation energy storage systems due to their high energy density and theoretical capacity, but their practical application is still limited by the inherent defects of lithium metal anodes. Lithium metal is prone to dendrite formation during cycling, leading to battery short circuits, capacity decay, and safety hazards. At the same time, side reactions between lithium and the electrolyte and volume expansion further reduce the cycle stability and safety of the battery.

[0003] In recent years, carbon-based materials (such as graphene and carbon nanotubes) have been introduced as composite anode supports to suppress dendrite growth and improve interfacial stability. Among them, reduced graphene oxide (rGO) has become a research hotspot for lithium metal host materials due to its excellent conductivity, high specific surface area, and tunable chemical properties.

[0004] However, the preparation of reduced graphene oxide films and their application in lithium metal batteries still face significant challenges in the current technology. First, the precision of oxidation concentration control in traditional reduced graphene oxide films is insufficient, resulting in non-uniform chemical properties on the material surface and making it difficult to achieve uniform wetting of liquid lithium (molten lithium). Second, existing preparation processes often introduce impurities or defects due to imprecise reduction conditions or inadequate environmental control, weakening the structural integrity and electrochemical performance of the reduced graphene oxide film. Summary of the Invention

[0005] To address the aforementioned problems and technical requirements, the applicant has proposed a method, device, and medium for predicting the wettability of molten lithium in reduced graphene oxide films. This method aims to solve the problem in existing technologies where the oxidation concentration of reduced graphene oxide films is not precisely controlled, thus preventing the uniform wetting of liquid lithium. The proposed method enables precise control of the oxidation concentration by predicting the wettability corresponding to the target oxidation concentration, thereby achieving uniform wetting of liquid lithium.

[0006] This application provides a method for predicting the wettability of molten lithium in a reduced graphene oxide film, the method comprising:

[0007] A molten lithium wetting model and a molten lithium immersion model were constructed. The molten lithium wetting model is based on the reduced graphene oxide structure and the composition of molten lithium droplets, while the molten lithium immersion model is based on the reduced graphene oxide nanochannels and the composition of molten lithium.

[0008] Obtain the target oxidation concentration;

[0009] Based on the molten lithium wetting model and preset simulation conditions, the first contact angle of molten lithium at the target oxidation concentration is determined by MD simulation. Based on the molten lithium wetting model and simulation conditions, the second contact angle, oxygen-containing functional groups and carbon oxidation ratio at the target oxidation concentration are determined by MD simulation.

[0010] The first contact angle is used to characterize the wetting behavior of molten lithium on the reduced graphene oxide film at the target oxidation concentration, while the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio are used to characterize the wetting behavior of molten lithium in the reduced graphene oxide nanochannels at the target oxidation concentration.

[0011] According to the prediction method for the wettability of molten lithium in reduced graphene oxide films provided in this application embodiment, before determining the first contact angle of molten lithium at the target oxidation concentration using MD simulation based on a molten lithium wetting model and preset simulation conditions, and before determining the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio at the target oxidation concentration using MD simulation based on a molten lithium wetting model and simulation conditions, the method further includes:

[0012] Based on the molten lithium wetting model and preset simulation conditions, MD simulation was used to determine the size of the first contact angle of molten lithium under different oxidation concentrations. Based on the molten lithium wetting model and simulation conditions, MD simulation was used to determine the size of the second contact angle, oxygen-containing functional groups and carbon oxidation ratio under different oxidation concentrations.

[0013] Obtain the first experimental contact angle, the second experimental contact angle, the experimental oxygen-containing functional groups, and the experimental carbon oxidation ratio under the experimental conditions;

[0014] Given that the first contact angle and the first experimental contact angle, the second contact angle and the second experimental contact angle, the oxygen-containing functional groups and the experimental oxygen-containing functional groups, and the carbon oxidation ratio and the experimental carbon oxidation ratio are all consistent at any oxidation concentration, the molten lithium wettability of the reduced graphene oxide film predicted by the molten lithium wetting model and the molten lithium immersion model is deemed acceptable.

[0015] According to the method for predicting the wettability of molten lithium in reduced graphene oxide films provided in this application embodiment, the size of the first contact angle and the size of the second contact angle are obtained by extracting the image contour.

[0016] According to the prediction method for the wettability of molten lithium in reduced graphene oxide films provided in the embodiments of this application, the first contact angle of molten lithium on the reduced graphene oxide structure decreases as the oxidation concentration decreases.

[0017] According to the prediction method for the wettability of molten lithium in reduced graphene oxide films provided in the embodiments of this application, the transport process of molten lithium in reduced graphene oxide nanochannels includes three stages: the initial stage of wetting, the middle stage of wetting, and the later stage of wetting; in the initial stage of wetting, the higher the oxidation concentration, the smaller the second contact angle.

[0018] In the middle stage of infiltration, the infiltration rate is lower than that in the early stage of infiltration;

[0019] In the later stages of infiltration, the depth of invasion tends to stabilize.

[0020] According to the prediction method for the wettability of molten lithium in reduced graphene oxide film provided in the embodiments of this application, when the oxidation concentration is greater than a preset value, the wetting of molten lithium in the nanochannels of reduced graphene oxide film accelerates with the increase of oxidation concentration.

[0021] When the oxidation concentration is less than or equal to a preset value, the wetting of molten lithium in the reduced graphene oxide film nanochannels slows down with the increase of oxidation concentration.

[0022] According to the prediction method for the wettability of molten lithium in reduced graphene oxide films provided in the embodiments of this application, the channel width of the nanochannels in the reduced graphene oxide film is positively correlated with the invasion rate.

[0023] According to the method for predicting the wettability of molten lithium in reduced graphene oxide films provided in the embodiments of this application, the simulation conditions include: setting the three directions during simulated wetting as periodic boundaries, and setting the three directions during simulated immersion as periodic boundaries.

[0024] This application also provides an electronic device, including a memory, a processor, and a computer program stored in the memory and executable on the processor. When the processor executes the program, it implements the steps of the method for predicting the wettability of molten lithium in a reduced graphene oxide film as described in any of the preceding claims.

[0025] This application also provides a non-transitory computer-readable storage medium storing a computer program thereon, which, when executed by a processor, implements the steps of the method for predicting the wettability of molten lithium in a reduced graphene oxide film as described in any of the preceding claims.

[0026] The method, apparatus, and medium for predicting the wettability of molten lithium on reduced graphene oxide films provided in this application embodiment construct a molten lithium wetting model and a molten lithium immersion model. The molten lithium wetting model is based on the structure of reduced graphene oxide and the composition of molten lithium droplets, while the molten lithium immersion model is based on the composition of reduced graphene oxide nanochannels and molten lithium. A target oxidation concentration is obtained. Based on the molten lithium wetting model and preset simulation conditions, MD simulation is used to determine the first contact angle of molten lithium at the target oxidation concentration. Based on the molten lithium immersion model and simulation conditions, MD simulation is used to determine the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio at the target oxidation concentration. The first contact angle is used to characterize the wetting behavior of molten lithium on the reduced graphene oxide film at the target oxidation concentration. The second contact angle, oxygen-containing functional groups, and carbon oxidation ratio are used to characterize the wetting behavior of molten lithium in reduced graphene oxide nanochannels at the target oxidation concentration. This application constructs a molten lithium wetting model and a molten lithium impregnation model, and uses preset simulation conditions to simulate the first contact angle, second contact angle, oxygen-containing functional groups, and carbon oxidation ratio corresponding to the target oxidation concentration. This is used to evaluate the wettability of molten lithium in the reduced graphene oxide film, and finally obtains the optimal target oxidation concentration that enables uniform wetting of molten lithium. This solves the problem in the prior art that the oxidation concentration control precision of the reduced graphene oxide film is insufficient, making it impossible to achieve uniform wetting of liquid lithium. It achieves the goal of accurately controlling the oxidation concentration by predicting the wettability corresponding to the target oxidation concentration, so as to achieve uniform wetting of liquid lithium. Attached Figure Description

[0027] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0028] Figure 1 This is a schematic flowchart of the method for predicting the wettability of molten lithium in reduced graphene oxide films provided in the embodiments of this application;

[0029] Figure 2 This is a schematic diagram of the structure of the electronic device provided in the embodiments of this application. Detailed Implementation

[0030] To make the objectives, technical solutions, and advantages of the embodiments of this application clearer, the technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this application, not all embodiments. Based on the embodiments of this application, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this invention.

[0031] This application provides a method for predicting the wettability of molten lithium in reduced graphene oxide films. This method can be applied to smart terminals and servers. This application uses the application of this method in a server as an example for illustration. This is illustrative and not intended to limit the scope of protection of this application. Other descriptions in the embodiments are also illustrative and will not be elaborated further thereafter. Figure 1 As shown, the method includes:

[0032] Step 101: Construct the molten lithium wetting model and the molten lithium immersion model.

[0033] Among them, the molten lithium wetting model is based on the reduced graphene oxide structure and the composition of molten lithium droplets, while the molten lithium immersion model is based on the reduced graphene oxide nanochannels and the composition of molten lithium.

[0034] The molten lithium wetting model and the molten lithium immersion model are defined and generated based on Python.

[0035] Step 102: Obtain the target oxidation concentration.

[0036] Step 103: Based on the molten lithium wetting model and preset simulation conditions, use MD simulation to determine the first contact angle of molten lithium at the target oxidation concentration, and based on the molten lithium wetting model and simulation conditions, use MD simulation to determine the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio at the target oxidation concentration.

[0037] The first contact angle is used to characterize the wetting behavior of molten lithium on the reduced graphene oxide film at the target oxidation concentration, while the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio are used to characterize the wetting behavior of molten lithium in the reduced graphene oxide nanochannels at the target oxidation concentration.

[0038] Specifically, the wetting behavior in the nanochannels is determined based on the penetration depth of molten lithium in the nanochannels under different conditions to determine the migration behavior of molten lithium between reduced graphene oxide layers. The penetration depth is determined by detecting the meniscus front of the droplet.

[0039] The method for predicting the wettability of molten lithium on reduced graphene oxide films provided in this application embodiment involves constructing a molten lithium wetting model and a molten lithium immersion model. The molten lithium wetting model is based on the structure of reduced graphene oxide and the composition of molten lithium droplets, while the molten lithium immersion model is based on the composition of reduced graphene oxide nanochannels and molten lithium. A target oxidation concentration is obtained. Based on the molten lithium wetting model and preset simulation conditions, MD simulation is used to determine the first contact angle of molten lithium at the target oxidation concentration. Based on the molten lithium immersion model and simulation conditions, MD simulation is used to determine the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio at the target oxidation concentration. The first contact angle characterizes the wetting behavior of molten lithium on the reduced graphene oxide film at the target oxidation concentration, and the second contact angle... Contact angle size, oxygen-containing functional groups, and carbon oxidation ratio are used to characterize the wetting behavior of molten lithium in reduced graphene oxide nanochannels at a target oxidation concentration. This application constructs a molten lithium wetting model and a molten lithium impregnation model, and uses preset simulation conditions to simulate the first contact angle size, second contact angle size, oxygen-containing functional groups, and carbon oxidation ratio corresponding to the target oxidation concentration. This is used to evaluate the wettability of molten lithium in the reduced graphene oxide film, and finally obtains the optimal target oxidation concentration that enables uniform wetting of molten lithium. This solves the problem in the prior art that the oxidation concentration control precision of the reduced graphene oxide film is insufficient, making it impossible to achieve uniform wetting of liquid lithium. It achieves the goal of accurately controlling the oxidation concentration by predicting the wettability corresponding to the target oxidation concentration, so as to achieve uniform wetting of liquid lithium.

[0040] In one specific embodiment, based on the molten lithium wetting model and preset simulation conditions, the first contact angle of molten lithium at the target oxidation concentration is determined using MD simulation. Before determining the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio at the target oxidation concentration using MD simulation based on the molten lithium wetting model and simulation conditions, the first contact angle of molten lithium at different oxidation concentrations is determined using MD simulation based on the molten lithium wetting model and preset simulation conditions. Similarly, the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio at different oxidation concentrations are determined using MD simulation based on the molten lithium wetting model and simulation conditions. The first experimental contact angle, second experimental contact angle, experimental oxygen-containing functional groups, and experimental carbon oxidation ratio are obtained under experimental conditions. If the first contact angle and first experimental contact angle, second contact angle and second experimental contact angle, oxygen-containing functional groups and experimental oxygen-containing functional groups, and carbon oxidation ratio and experimental carbon oxidation ratio are all consistent at any oxidation concentration, then the molten lithium wettability of the reduced graphene oxide film predicted based on the molten lithium wetting model and molten lithium wetting model is deemed acceptable.

[0041] In one specific embodiment, constructing the molten lithium wetting model and the molten lithium immersion model specifically includes:

[0042] The molten lithium wetting model consists of a reduced graphene oxide structure and molten lithium droplets. The reduced graphene oxide structure is determined by the extended sense unit model (Sinclair model), in which oxygen-containing functional groups are not uniformly distributed but nucleated in an island-like manner on the surface of the reduced graphene oxide. Five bilayer reduced graphene oxide substrates with different oxidation concentrations were constructed to study wetting. The model dimensions are... Molten lithium droplets originate from a side length of The bcc cubic lithium crystal was cut to a radius of [missing information] at 600K melting point. A spherical droplet is placed approximately above the substrate surface.

[0043] The molten lithium wetting model consists of nanochannels composed of reduced graphene oxide and molten lithium. Reduced graphene oxide with different oxidation concentrations was used as nanochannels in two layers, with channel widths of 8 μm and 10 μm respectively. as well as Furthermore, a graphene baffle was applied to the left side of the reduced graphene oxide to prevent molten lithium from entering the vacuum layer outside the nanochannels, and then... The bcc lithium crystal is placed on the left side of the nanochannel approximately

[0044] In one specific embodiment, the simulation conditions include: setting the three directions during simulated wetting as periodic boundaries, and setting the three directions during simulated immersion as periodic boundaries.

[0045] Specifically, LAMMPS is used to perform two-dimensional model simulation, with the simulation box having a size of [size missing]. The model's dimensions are... When simulating wetting and immersion, all three directions are set as periodic boundaries, and during immersion, there are boundaries on both sides of the model. A vacuum layer was used to prevent molten lithium from crossing the left boundary into the nanochannels. rGO was rigidly fixed throughout the simulation, while lithium was relaxed at 300 K for 500 ps and then raised to the target temperature within 2 ps to melt before statistical analysis. Simulations were performed under an NVT ensemble, with temperature control using a Berendsen thermostat and a time step of 1 fs.

[0046] In one specific embodiment, the lithium droplet wetting test and its characterization meaning include:

[0047] The graphene oxide solution was coated onto the glass substrate using a scraper. The sample was then placed in a vacuum drying oven. After drying, the graphene oxide film was immersed in an ethyl acetate solution to reduce its adhesion to the glass substrate. Finally, the graphene oxide film was peeled off the glass substrate using a scraper.

[0048] Inside a high-purity argon glove box, graphene oxide films and treated lithium particles were heated together to 500K under a constant-temperature heater to molten lithium. The mixture was then held at this temperature for 0, 10, and 30 minutes to obtain reduced graphene oxide film substrates with different oxidation concentrations. These substrates were named GO0, GO10, and GO30, respectively. Molten lithium droplets were then transferred onto the three sets of reduced graphene oxide films. After the droplet morphology stabilized, snapshots were taken to characterize the spread of the molten lithium droplets on the reduced graphene oxide films with different oxidation concentrations. After the wetting experiment, the reduced graphene oxide films with different oxidation concentrations were stored in vacuum glass jars in preparation for subsequent X-ray photoelectron spectroscopy (XPS) testing.

[0049] Specifically, lithium droplets spread significantly on the GO0 surface, exhibiting a small contact angle and demonstrating excellent wetting properties. On GO10, they appear flat, with wetting performance decreasing compared to GO0. On GO30, lithium droplets exhibit a hemispherical shape, indicating that the spreading effect on GO30 is not significant, resulting in the worst wetting performance among the three groups. Therefore, molten lithium droplets tend to spread more effectively on reduced graphene oxide films with higher oxidation concentrations, resulting in better wetting performance.

[0050] Specifically, reduced graphene oxide film substrates with oxidation concentrations ranging from 0% to 60% were constructed, for example, reduced graphene oxide film substrates with oxidation concentrations of 0%, 5%, 12.5%, 25%, and 50%, respectively.

[0051] Specifically, high-purity argon gas requires three cycles of vacuuming and argon filling to ensure that the concentrations of H2O and O2 in the system are below 0.1 ppm.

[0052] Specifically, because lithium metal is chemically very reactive and reacts in the atmosphere, lithium particles are pre-stored in vacuum-sealed bags filled with paraffin oil. The processed lithium particles are then removed from the paraffin-oil-filled vacuum bags, cleaned with acetone in a high-purity argon glove box to remove the paraffin oil from the lithium surface, and the oxide layer on the surface of the lithium particles is removed with sandpaper.

[0053] Specifically, the heating rate is set to 8 K / min to molten lithium metal.

[0054] Specifically, to quantitatively characterize the oxidation degree of the three groups of graphene oxide films after thermal insulation treatment, XPS data were collected using X-ray photoelectron spectroscopy to quantify the oxygen-containing functional groups and carbon-oxygen ratio on the reduced graphene oxide films. The reduced graphene oxide films were stored in a vacuum glass jar, and after three rounds of vacuuming and argon purging in a transition chamber, the reduced graphene oxide films were transferred from the glove box to the transition chamber and removed. Al Kα was used as the excitation source for the reduced graphene oxide films with an energy of 1486.6 eV, and charge correction was performed based on the sp2 hybridized carbon peak (284.4 eV).

[0055] XPS full spectra of three groups of reduced graphene oxide films were obtained, and oxygen-containing functional groups and carbon-oxygen ratios were obtained based on the XPS full spectra.

[0056] Specifically, as the heat preservation time increased, the concentration of hybrid carbon components in the graphene oxide film increased significantly, and the graphitization degree of the graphene oxide film gradually increased. The concentrations of hydroxyl, carbonyl, and carboxyl groups continuously decreased, indicating that oxygen-containing functional groups were gradually removed from the graphene oxide film during the heat preservation process.

[0057] XPS analysis showed that with prolonged holding time, the relative concentration of carbon in the reduced graphene oxide film increased, while the relative concentration of oxygen decreased. The concentration of hybrid carbon components increased significantly, while the concentrations of hydroxyl, carbonyl, and carboxyl groups gradually decreased. This explains the spreading of molten lithium droplets on the reduced graphene oxide film. Therefore, it can be concluded that molten lithium exhibits better spreading performance on reduced graphene oxide films with higher oxide concentrations, while it cannot completely wet reduced graphene oxide films with lower oxide concentrations.

[0058] When the simulation results are consistent with the experimental results, it is shown that the model can accurately predict the wettability of liquid lithium in reduced graphene oxide films based on the oxidation concentration gradient.

[0059] In one specific embodiment, the first contact angle of molten lithium under different oxidation concentrations is simulated by MD to characterize the wetting behavior of molten lithium on reduced graphene oxide film under different oxidation concentrations.

[0060] The first contact angle of lithium droplets under different oxidation concentrations was obtained through simulation and experimentation, with the simulation temperature set to 500K.

[0061] The results show that within the first 10 ps, ​​the lithium droplet interacts with the reduced graphene oxide substrate, transforming from a spherical shape to a crown shape. After 10 ps, ​​the lower half establishes contact with the reduced graphene oxide substrate and spreads in all directions, with the droplet changing from a crown shape to a hemispherical shape. When the wetting time exceeds 30 ps, ​​the droplet remains stable on the reduced graphene oxide substrate, and the contact angle no longer decreases. Furthermore, as the oxidation concentration of the reduced graphene oxide increases, the contact angle of the molten lithium droplet gradually decreases. When the oxidation concentration reaches 50%, the lithium droplet almost completely spreads on the surface of the reduced graphene oxide, and the contact angle drops to 12.89°.

[0062] For the contact angle of molten lithium droplets on the reduced graphene oxide film, three sets of simulations were performed for each parameter and the average was calculated to avoid interference from random number seeds. It can be found that the contact angle of lithium droplets on the reduced graphene oxide film decreases as the oxidation concentration decreases.

[0063] In one specific embodiment, the rapid wetting behavior in the nanochannels of reduced graphene oxide membrane under different oxidation concentrations was characterized by using molecular dynamics (MD) simulations of the second contact angle of molten lithium, oxygen-containing functional groups, and carbon oxidation ratio at different oxidation concentrations.

[0064] Specifically, the transport process of molten lithium can be roughly divided into three stages. In the initial stage of infiltration, the higher the oxidation concentration, the more significant the infiltration effect of molten lithium in the reduced graphene oxide nanochannels, and the smaller the contact angle. In the middle stage of infiltration, the synergistic effect of capillary force and the lithiophilic properties of oxygen-containing functional groups plays a more significant role. As infiltration progresses, the penetration rate decreases due to the pinning effect of oxygen-containing functional groups. In the later stage of infiltration, when molten lithium reaches the edge of the reduced graphene oxide nanochannels, liquid lithium tends to remain in the channel, and the penetration depth tends to stabilize.

[0065] In one specific embodiment, the reduction of graphene oxide nanochannels by molten lithium accelerates with increasing oxidation concentration when the oxidation concentration is high; conversely, the reduction of graphene oxide nanochannels by molten lithium slows down with increasing oxidation concentration when the oxidation concentration is low. The dividing point between high and low oxidation concentrations was determined experimentally.

[0066] Furthermore, the channel width is positively correlated with the intrusion rate.

[0067] This application constructs a wetting model (droplet contact angle analysis) of molten lithium on a reduced graphene oxide substrate and an immersion model (penetration depth analysis) in reduced graphene oxide nanochannels. Using numerical simulations under specific boundary conditions and temperature control, the wetting and immersion behavior of molten lithium on reduced graphene oxide films with different oxidation concentrations was simulated. Experiments were conducted in a high-purity argon environment to prepare reduced graphene oxide films with different oxidation degrees (GO0, GO10, GO30). The actual spreading of molten lithium was observed, and oxygen-containing functional groups were characterized using XPS. Both simulation results and experimental verification demonstrate that as the oxidation concentration of the reduced graphene oxide film increases, the contact angle of molten lithium significantly decreases, the immersion rate in the nanochannels accelerates, and the wettability significantly enhances; conversely, the wettability weakens. This method successfully predicts the wettability of reduced graphene oxide films for liquid lithium using oxidation concentration gradients, providing effective guidance for optimizing the design of composite anodes in lithium metal batteries.

[0068] Figure 2 An example is a schematic diagram of the physical structure of an electronic device, such as... Figure 2 As shown, the electronic device may include a processor 201, a communication interface 202, a memory 203, and a communication bus 204. The processor 201, communication interface 202, and memory 203 communicate with each other via the communication bus 204. The processor 201 can call logic instructions stored in the memory 203 to execute a method for predicting the wettability of molten lithium in a reduced graphene oxide film.

[0069] Furthermore, the logical instructions in the aforementioned memory 203 can be implemented as software functional units and, when sold or used as independent products, can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present invention, or the part that contributes to the prior art, or a part of the technical solution, can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions to cause a computer device (which may be a personal computer, server, or network device, etc.) to execute all or part of the steps of the methods described in the various embodiments of the present invention. The aforementioned storage medium includes various media capable of storing program code, such as USB flash drives, portable hard drives, read-only memory (ROM), random access memory (RAM), magnetic disks, or optical disks.

[0070] On the other hand, the present invention also provides a computer program product, the computer program product comprising a computer program stored on a non-transitory computer-readable storage medium, the computer program comprising program instructions, which, when executed by a computer, enable the computer to execute the method for predicting the wettability of molten lithium in reduced graphene oxide films provided by the methods described above.

[0071] In another aspect, the present invention also provides a non-transitory computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, is implemented to perform the method for predicting the wettability of molten lithium in reduced graphene oxide films provided in the above embodiments.

[0072] The device embodiments described above are merely illustrative. The units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the modules can be selected to achieve the purpose of this embodiment according to actual needs. Those skilled in the art can understand and implement this without any creative effort.

[0073] Through the above description of the embodiments, those skilled in the art can clearly understand that each embodiment can be implemented by means of software plus necessary general-purpose hardware platforms, and of course, it can also be implemented by hardware. Based on this understanding, the above technical solutions, in essence or the part that contributes to the prior art, can be embodied in the form of a software product. This computer software product can be stored in a computer-readable 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, server, or network device, etc.) to execute the methods described in the various embodiments or some parts of the embodiments.

[0074] Finally, it should be noted that the above descriptions are merely preferred embodiments of this application, and this application is not limited to the above embodiments. It is understood that other improvements and variations directly derived or conceived by those skilled in the art without departing from the spirit and concept of this application should be considered to be included within the protection scope of this application.

Claims

1. A method for predicting the wettability of molten lithium in reduced graphene oxide films, characterized in that, The method includes: A molten lithium wetting model and a molten lithium immersion model were constructed. The molten lithium wetting model is based on a reduced graphene oxide structure and molten lithium droplets, while the molten lithium immersion model is based on reduced graphene oxide nanochannels and molten lithium. The reduced graphene oxide structure is determined by an extended-sense unit model, in which oxygen-containing functional groups are non-uniformly distributed and nucleate in an island-like manner on the surface of the reduced graphene oxide. Five bilayer reduced graphene oxide substrates with different oxidation concentrations are included. The dimensions of the extended-sense unit model are 150 Å × 150 Å × 70 Å. The molten lithium droplets are spherical droplets with a radius of 30 Å cut from a 100 Å side length bcc cubic lithium crystal at 600 K and placed 4 Å above the substrate surface. The reduced graphene oxide with different oxidation concentrations is divided into upper and lower layers as nanochannels with channel widths of 8 Å, 16 Å, 24 Å, 32 Å, and 40 Å, respectively. Å, a graphene baffle is applied to the left side of the reduced graphene oxide to prevent molten lithium from entering the vacuum layer outside the nanochannel, and a 150 Å × 50 Å × 60 Å bcc lithium crystal is placed 5 Å to the left of the nanochannel. Obtain the target oxidation concentration; Based on the molten lithium wetting model and preset simulation conditions, the first contact angle of molten lithium at the target oxidation concentration is determined by MD simulation. Based on the molten lithium wetting model and simulation conditions, the second contact angle, oxygen-containing functional groups and carbon oxidation ratio at the target oxidation concentration are determined by MD simulation. The first contact angle is used to characterize the wetting behavior of molten lithium on the reduced graphene oxide film at the target oxidation concentration, while the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio are used to characterize the wetting behavior of molten lithium in the reduced graphene oxide nanochannels at the target oxidation concentration.

2. The method for predicting the wettability of molten lithium in reduced graphene oxide films according to claim 1, characterized in that, Based on the molten lithium wetting model and preset simulation conditions, the first contact angle of molten lithium at the target oxidation concentration is determined using MD simulation. Before determining the second contact angle, oxygen-containing functional groups, and carbon oxidation ratio at the target oxidation concentration using MD simulation based on the molten lithium wetting model and simulation conditions, the following steps are also included: Based on the molten lithium wetting model and preset simulation conditions, MD simulation was used to determine the size of the first contact angle of molten lithium under different oxidation concentrations. Based on the molten lithium wetting model and simulation conditions, MD simulation was used to determine the size of the second contact angle, oxygen-containing functional groups and carbon oxidation ratio under different oxidation concentrations. Obtain the first experimental contact angle, the second experimental contact angle, the experimental oxygen-containing functional groups, and the experimental carbon oxidation ratio under the experimental conditions; Given that the first contact angle and the first experimental contact angle, the second contact angle and the second experimental contact angle, the oxygen-containing functional groups and the experimental oxygen-containing functional groups, and the carbon oxidation ratio and the experimental carbon oxidation ratio are all consistent at any oxidation concentration, the molten lithium wettability of the reduced graphene oxide film predicted by the molten lithium wetting model and the molten lithium immersion model is deemed acceptable.

3. The method for predicting the wettability of molten lithium in reduced graphene oxide films according to claim 1 or 2, characterized in that, The sizes of the first and second contact angles are obtained by extracting the image contours.

4. The method for predicting the wettability of molten lithium in reduced graphene oxide films according to claim 1 or 2, characterized in that, The first contact angle of molten lithium on the reduced graphene oxide structure decreases as the oxidation concentration decreases.

5. The method for predicting the wettability of molten lithium in reduced graphene oxide films according to claim 1 or 2, characterized in that, The transport process of molten lithium in reduced graphene oxide nanochannels consists of three stages: the initial stage of wetting, the middle stage of wetting, and the later stage of wetting. In the initial stage of wetting, the higher the oxide concentration, the smaller the second contact angle. In the middle stage of infiltration, the infiltration rate is lower than that in the early stage of infiltration; In the later stages of infiltration, the depth of invasion tends to stabilize.

6. The method for predicting the wettability of molten lithium in reduced graphene oxide films according to claim 1 or 2, characterized in that, When the oxidation concentration is greater than the preset value, the wetting of molten lithium in the nanochannels of the reduced graphene oxide film accelerates with the increase of oxidation concentration; When the oxidation concentration is less than or equal to a preset value, the wetting of molten lithium in the reduced graphene oxide film nanochannels slows down with the increase of oxidation concentration.

7. The method for predicting the wettability of molten lithium in reduced graphene oxide films according to claim 1 or 2, characterized in that, The channel width of the reduced graphene oxide nanochannels is positively correlated with the invasion rate.

8. The method for predicting the wettability of molten lithium in reduced graphene oxide films according to claim 1 or 2, characterized in that, The simulation conditions include: the three directions during simulated wetting are set as periodic boundaries, and the three directions during simulated immersion are set as periodic boundaries.

9. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that, When the processor executes the program, it implements the steps of the method for predicting the wettability of molten lithium in a reduced graphene oxide film as described in any one of claims 1 to 8.

10. A non-transitory computer-readable storage medium having a computer program stored thereon, characterized in that, When executed by a processor, the computer program implements the steps of the method for predicting the wettability of molten lithium in a reduced graphene oxide film as described in any one of claims 1 to 8.

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