A method of molecular dynamics simulation of plasma-modified glass interface properties

Abstract

A molecular dynamics simulation method for the interfacial properties of plasma-modified glass, belonging to the field of plasma modification research, is proposed. This method utilizes Materials Studio software to construct an interaction model between plasma-modified glass and nano-water droplets, and then studies the interfacial physicochemical properties of the plasma-modified glass surface through molecular dynamics simulation. The method reveals the microscopic mechanism of the interaction between the plasma-modified glass interface and water molecules, providing a theoretical basis for further investigation into the mechanisms of improving the wettability and adhesion strength of the glass surface.

Description

Technical Field

[0001] This invention belongs to the field of plasma modification research, specifically relating to a method for molecular dynamics simulation of plasma-modified glass interface properties. Background Technology

[0002] To meet the ever-increasing demands for optical material performance, glass surfaces need to be coated with multifunctional thin films possessing properties such as self-cleaning, anti-fogging, anti-reflection, wear resistance, and energy absorption. During the coating process, the adhesion between the glass and the thin film is crucial. Through extensive materials research and optimization of coating process parameters, the adhesion between the glass and the thin film can be improved. Improving the surface wettability of the material is particularly beneficial for enhancing the bond strength between the glass and the thin film. Compared to traditional wettability methods such as surfactants, coatings, and microstructures, plasma modification offers advantages such as no secondary pollution, no damage to the substrate, and high efficiency and environmental friendliness. Furthermore, plasma technology can effectively remove residual organic contaminants from the glass surface after wet cleaning, further improving the bonding strength of the glass surface. Therefore, plasma modification, as a novel method for improving the bonding performance of material surfaces, is widely used not only in glass applications but also in fields such as carbon fiber, asphalt, polymers, and protein materials. Plasma containing UV photons, metastable states, electrons, and ions reacts with oxygen atoms exposed on the glass surface to form functional groups. These functional groups form hydrogen bonds with water molecules, creating hydrophilic / superhydrophilic surfaces.

[0003] However, the adhesion strength and wettability of plasma-modified glass surfaces are affected by many factors, including material surface properties and environmental conditions. Therefore, it is necessary to comprehensively consider the impact of these factors on the wettability and adhesion strength of the plasma-modified surface. Thus, revealing the interaction between water droplets and the glass surface at the molecular level, as well as the interfacial characteristics of the glass after plasma modification, is crucial for analyzing the wettability and influencing factors of glass surfaces. Summary of the Invention

[0004] The purpose of this invention is to provide a method for simulating the interface properties of plasma-modified glass using molecular dynamics, revealing the interface properties of the plasma-modified glass surface from a molecular perspective, and studying the microscopic mechanism of the glass interface after plasma modification.

[0005] To achieve these objectives and other advantages according to the present invention, a method for molecular dynamics simulation of plasma-modified glass interface properties is provided, comprising the following steps:

[0006] S1. Based on Materials Studio software, construct a plasma-modified silica model and optimize its structure;

[0007] S2. Based on Materials Studio software, a nano-droplet model was constructed using the Amorphous Cell module.

[0008] S3. Based on Materials Studio software, and based on the plasma-modified silica model and nano-water droplet model constructed above, construct a surface wettability model of the interaction between plasma-modified silica and nano-water droplets.

[0009] S4. Based on Materials Studio software, and using the aforementioned modified silica surface wettability model, we compared and analyzed the effects of different conditions on the surface wettability and bonding strength of the modified silica.

[0010] Preferably, the method for molecular dynamics simulation of plasma-modified glass interface properties comprises the following specific steps:

[0011] S1. Construct a plasma-modified silica model and optimize its structure, as follows:

[0012] S11. Based on the structural database of Materials Studio software, select an amorphous silicon dioxide model that has undergone high-temperature annealing, and delete atoms at different positions on the surface of the amorphous silicon dioxide model to obtain silicon dioxide substrate models with different surface morphologies.

[0013] S12. Based on Materials Studio software, functional groups are connected to the surface of the silica substrate models with different surface morphologies obtained in S11 at a certain density, and the amorphous silica model with completed functional group connection is expanded using the Supercell command to obtain a plasma-modified silica substrate model.

[0014] S13. Based on Materials Studio software, for the plasma-modified silica substrate model obtained in S12, the Cleave Surface command in the Surfaces module is used to obtain the plasma-modified silica model along the (0, 0, 1) direction, and a vacuum layer is established by the Crystals command in the Surfaces module.

[0015] S14. Based on Materials Studio software, the modified silica model obtained in S13 is optimized by minimizing energy using the Forcite module, eliminating unreasonable intermolecular interactions, and improving the structure of the modified silica model.

[0016] S2. Construct a nano-droplet model, as detailed below:

[0017] S21. Based on Materials Studio software, according to the density parameter of water 1g / cm³ 3 A cubic model containing water molecules was built using the AmorphousCell module, and the water cube model was simulated under a standard atmosphere of pressure to achieve a natural state.

[0018] S22. Using Materials Studio software, select a nano water droplet from the water cube model in S21, remove the remaining water molecules, and obtain the nano water droplet model.

[0019] S3. Construct a surface wettability model for modified silica, as follows:

[0020] S31. Based on Materials Studio software, add the nano water droplet model from S22 above the center of the surface of the optimized modified silica model from S14 to obtain the modified silica surface wettability model.

[0021] S4. Molecular Dynamics Simulation and Comprehensive Analysis:

[0022] S41. Based on Materials Studio software, the wettability model of modified silica surface is set as a periodic boundary condition, and the substrate of the plasma modified silica model is constrained by the Constraints command in the Modify module. The interaction between nano water droplets and modified silica surface is simulated at different ambient temperatures.

[0023] S42. Comprehensive analysis: Repeat steps S11 to S41, changing one or more of the following: surface morphology, functional group type, and functional group density. Compare and analyze the effects of different simulation conditions on the wettability and adhesion strength of the modified silica surface.

[0024] Preferably, the amorphous silicon dioxide model described in S11 is used. α = β = γ = 90°, where a, b, and c are the unit cell lengths of amorphous silicon dioxide, and α, β, and γ represent the angles between a and b, a and c, and b and c, respectively.

[0025] Preferably, the silica substrate models with different surface morphologies described in S11 include, but are not limited to: silica substrate models with different surface morphologies described in S11, including but not limited to: planar, square trench, and semi-circular trench silica substrate models, wherein the square trench has a size of 1.07 nm in all three directions, the semi-circular trench has a diameter of 1.07 nm, and the surface area ratio of the planar, square, and semi-circular trenches is approximately 1:2:1.

[0026] Preferably, the functional groups in S12 include, but are not limited to: carboxyl groups (-COOH), alcohol groups (-OH), aldehyde groups (-CHO), and amino groups (-NH2), and each of the functional groups is attached to the exposed oxygen atoms on the surface of amorphous silicon dioxide.

[0027] Preferably, the density reference setting of the functional groups in S12 includes, but is not limited to: 0 / nm 2 1.312 / nm 2 2.625 / nm 2 5.249 / nm 2 7.874 / nm 2 11.373 / nm 2 The functional groups are randomly distributed on the surface of the silica substrate model.

[0028] Preferably, the dimensions of the modified silica substrate model obtained after expansion in S12 are 8.533 × 8.533 × 1.807 nm. 3 The vacuum layer added to the surface of the modified silica model in S13 has a thickness of 7 nm.

[0029] Preferably, the water cube simulation system described in S21 maintains a constant number of atoms, pressure, and temperature under standard atmospheric pressure. Using the COMPASS force field in the Forcite module of Materials Studio software, the system's energy and density reach equilibrium after 100 ps of simulation.

[0030] Preferably, the sizes of the nanospheres described in S22 are 3.5nm, 4.0nm, 4.5nm, 5.0nm, 5.5nm, and 6.0nm.

[0031] Preferably, the nano-droplet model described in S31 is placed 2 nm above the surface of the modified silica model, and the modified silica model described in S41 is completely constrained as a rigid body to interact with the nano-droplets. The silicon, oxygen and functional groups on the surface of the model remain stationary during the simulation.

[0032] The present invention has at least the following beneficial effects:

[0033] (1) This invention uses molecular dynamics to reveal the interfacial characteristics of plasma-modified glass surfaces from a molecular perspective, and studies the microscopic mechanism of the glass interface after plasma modification, providing a theoretical basis for further research on the wettability mechanism and bonding strength of modified glass surfaces.

[0034] (2) This invention reveals the influence of the functional group density and surface morphology of the modified glass surface on the wettability of the glass surface, providing targeted guidance for improving the wettability of the glass surface in practical engineering.

[0035] Other advantages, objectives and features of the present invention will become apparent in part from the following description, and in part from those skilled in the art through study and practice of the invention. Attached image description:

[0036] Figure 1 Modeling process for the modified hydroxylated / semi-circular trench / silica substrate model in Example 1;

[0037] Figure 2 This is the hydroxylated / semi-circular trench / silica substrate model from Example 1;

[0038] Figure 3 This is the hydroxylated / planar / silica substrate model used in Example 2;

[0039] Figure 4 This is the hydroxylated / square trench / silica substrate model from Example 3;

[0040] Figure 5 This is the planar / silica substrate model in Example 4;

[0041] Figure 6 This is a distribution diagram of hydroxyl groups on the surface of modified silica in Example 1;

[0042] Figure 7 This is a distribution diagram of alcohol groups on the modified silica surface in Example 5;

[0043] Figure 8 This is a distribution diagram of aldehyde groups on the modified silica surface in Example 6;

[0044] Figure 9 This is a distribution diagram of amino groups on the surface of modified silica in Example 7;

[0045] Figure 10 For example, the density is 0 / nm in Example 8. 2 Distribution of carboxyl groups on the surface of silica;

[0046] Figure 11 The density in Example 9 is 1.312 / nm. 2 Distribution of carboxyl groups on the surface of silica;

[0047] Figure 12 The density in Example 10 is 2.625 / nm. 2 Distribution of carboxyl groups on the surface of silica;

[0048] Figure 13 The density in Example 11 is 5.249 / nm. 2 Distribution of carboxyl groups on the surface of silica;

[0049] Figure 14 The density in Example 12 is 7.874 / nm. 2 Distribution of carboxyl groups on the surface of silica;

[0050] Figure 15 The density in Example 13 is 11.373 / nm. 2 Distribution of carboxyl groups on the surface of silica;

[0051] Figure 16 This study outlines the energy and density evolution during the relaxation process of the Water Cube and the establishment of a nano-droplet model.

[0052] Figure 17 A wettability model for nano-water droplets placed on the surface of a hydroxylated / semi-circular trench / silica substrate;

[0053] Figure 18 The density is 5.249 / nm. 2 The adsorption configuration of the carboxyl group on the modified silica model was simulated at 1000 ps under different ambient temperatures.

[0054] Figure 19 The adsorption configuration of hydroxyl groups with different densities on a modified silica model was simulated at 1000 ps at an ambient temperature of 300 K.

[0055] Figure 20 The density is 5.249 / nm. 2 Carboxyl groups were used to simulate 1000 ps adsorption configurations on a modified silica model at an ambient temperature of 300 K with different surface morphologies. Detailed implementation method:

[0056] The present invention will now be described in further detail with reference to the accompanying drawings, so that those skilled in the art can implement it based on the description.

[0057] It should be understood that terms such as “having,” “comprising,” and “including” as used herein do not imply the presence or addition of one or more other elements or combinations thereof.

[0058] The specific solutions proposed in this invention will be described in more detail below with reference to several specific embodiments.

[0059] Example 1:

[0060] S1. Construct a plasma-modified silica model and optimize its structure:

[0061] S11, such as Figure 1 As shown, in Materials Studio software, an amorphous silica model is selected from the database, and some surface atoms are deleted to obtain a silica surface model with a semi-circular groove structure. The axial length of the amorphous silica model is... Angle α = β = γ = 90°;

[0062] S12. For the semi-circular groove structure silica surface model obtained in S11, carboxyl groups are attached to the exposed oxygen atoms on its surface. Using the Supercell command, the amorphous silica model with the attached carboxyl groups is expanded by a factor of 4 along the X and Y directions to a size of 8.533 × 8.533 × 1.807 nm. 3 Obtain hydroxylated / semi-circular trench / silica substrate models (e.g.) Figure 2 As shown in the figure, the density of carboxyl groups is 5.249 / nm. 2 (The distribution of hydroxyl groups on the modified silica model is as follows) Figure 6 (as shown);

[0063] S13. For the hydroxylated / semi-circular trench / silica substrate model obtained in S12, the modified silica model is obtained along the (0, 0, 1) direction using the Cleave Surface command in the Surfaces module, and a 7nm vacuum layer is added above the surface of the modified silica model using the Crystals command in the Surfaces module to eliminate the influence of the model in the vertical direction.

[0064] S14. For the modified silica model obtained in S13, the energy is minimized using the Forcite module to eliminate unreasonable intermolecular interactions in the modified silica model and obtain a modified silica model with an optimized structure.

[0065] S2. Construct a nano-droplet model, as detailed below:

[0066] S21, such as Figure 16 As shown, in Materials Studio software, based on the water density parameter 1 g / cm³ 3 A 8×8×8nm cell was created using the Amorphous Cell module. 3 A cubic model of water molecules was constructed, and the COMPASS force field in the Forcite module was used to conduct a 100ps dynamics simulation under standard atmospheric pressure and room temperature conditions to eliminate unreasonable interactions between water molecules. During the simulation, the total energy of the water cube gradually approached equilibrium, and the density of water also reached a stable 0.934 g / cm³. 3At this point, the density of the water cube model is basically the same as that of real water.

[0067] S22, such as Figure 16 As shown, a 4.0 nm diameter water droplet was selected from the water cube model in S21, and the remaining water molecules were removed to obtain the water droplet model.

[0068] S3. Construct a surface wettability model for modified silica, as follows:

[0069] S31, such as Figure 17 As shown, in Materials Studio software, the nano water droplet model in S22 is added to a position 2nm above the center of the surface of the optimized modified silica model in S14 to obtain the wettability model of the modified silica surface.

[0070] S4, Molecular Dynamics Simulation:

[0071] S41. Based on Materials Studio software, the wettability model of modified silica surface is set as a periodic boundary condition, and the Constraints command in the Modify module is used to constrain the substrate of the modified silica model to become a rigid body. The silicon, oxygen and hydroxyl groups on the surface of the model remain stationary during the simulation.

[0072] S42. Simulate the interaction between nano water droplets and modified silica surface at ambient temperatures of 260K, 280K, 300K, 320K, 340K, and 360K, respectively.

[0073] Example 2:

[0074] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 1. The difference is that in Example 2, the surface of the silica substrate model is planar. After expansion, a hydroxylated / planar / silica substrate model is obtained (e.g., Figure 3 As shown, the interaction between nano water droplets and the modified silica surface was simulated at ambient temperatures of 260K, 280K, 300K, 320K, 340K, and 360K, respectively.

[0075] Based on the surface area ratio of planar, rectangular, and semi-circular groove structures being approximately 1:2:1, the density of the hydroxyl groups is calculated by dividing the number of hydroxyl groups by the surface area of ​​the silica substrate model, so as to ensure that the distribution of hydroxyl groups on the surface of silica substrate models with different morphologies is consistent with the ratio of surface area.

[0076] Example 3:

[0077] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 1. The difference is that in Example 3, the surface of the silica substrate model is a square trench structure. After expansion, a hydroxylated / square trench / silica substrate model is obtained (e.g., Figure 4 As shown, the interaction between nano-water droplets and the modified silica surface was simulated at an ambient temperature of 300K.

[0078] Based on the surface area ratio of planar, rectangular, and semi-circular groove structures being approximately 1:2:1, the density of the hydroxyl groups is calculated by dividing the number of hydroxyl groups by the surface area of ​​the silica substrate model, so as to ensure that the distribution of hydroxyl groups on the surface of silica substrate models with different morphologies is consistent with the ratio of surface area.

[0079] Example 4:

[0080] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 2, except that in Example 4, the carboxyl group density is 0 / nm. 2 After expansion, a planar / silica substrate model was obtained (such as...) Figure 5 As shown, the interaction between nano-water droplets and the modified silica surface was simulated at an ambient temperature of 300K.

[0081] Example 5:

[0082] Repeat steps S11-41 of Example 1, with all other conditions the same as in Example 1. The difference is that in Example 5, alcohol groups are attached to the exposed oxygen atoms on the surface of the modified silica substrate model, and the density of the alcohol groups is 11.373 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0083] The distribution of the alcohol groups on the modified silica surface is as follows: Figure 7 As shown.

[0084] Example 6:

[0085] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 1. The difference is that in Example 6, aldehyde groups are attached to the exposed oxygen atoms on the surface of the silica substrate model, and the density of the aldehyde groups is 11.373 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0086] The distribution of the aldehyde groups on the modified silica surface is as follows: Figure 8 As shown.

[0087] Example 7:

[0088] Repeat steps S11-41 of Example 1, with all other conditions the same as in Example 1. The difference is that in Example 7, amino groups are attached to the exposed oxygen atoms on the surface of the silica substrate model, and the density of the amino groups is 11.373 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0089] The distribution of the aldehyde groups on the modified silica surface is as follows: Figure 9 As shown.

[0090] Example 8:

[0091] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 1. The difference is that in Example 8, the silica substrate model is a hydroxylated / planar / silica base model, and the carboxyl group density is 0 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0092] Its distribution on the surface of the modified silica model is as follows: Figure 10 As shown.

[0093] Example 9:

[0094] Repeat steps S11-41 of Example 1, with other conditions identical to Example 1. The difference is that in Example 9, the silica substrate model is a hydroxylated / planar / silica base model, and the carboxyl group density is 1.312 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0095] Its distribution on the surface of the modified silica model is as follows: Figure 11 As shown.

[0096] Example 10:

[0097] Repeat steps S11-41 of Example 1, with all other conditions the same as in Example 1, except that in Example 10, the silica substrate model is a hydroxylated / planar / silica base model, and the carboxyl group density is 2.625 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0098] Its distribution on the surface of the modified silica model is as follows: Figure 12 As shown.

[0099] Example 11:

[0100] Repeat steps S11-41 in Example 1, with other conditions the same as in Example 1. The difference is that in Example 10, the silica substrate model is a hydroxylated / planar / silica base model, and the interaction between nano water droplets and the modified silica surface is simulated at an ambient temperature of 300K.

[0101] Its distribution on the surface of the modified silica model is as follows: Figure 13 As shown.

[0102] Example 12:

[0103] Repeat steps S11-41 of Example 1, with all other conditions the same as in Example 1, except that in Example 12, the silica substrate model is a hydroxylated / planar / silica base model, and the carboxyl group density is 7.874 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0104] Its distribution on the surface of the modified silica model is as follows: Figure 14 As shown.

[0105] Example 13:

[0106] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 1, except that in Example 13, the silica substrate model is a hydroxylated / planar / silica base model, and the carboxyl group density is 11.373 / nm. 2 The interaction between nano-water droplets and modified silica surface was simulated at an ambient temperature of 300K.

[0107] Its distribution on the surface of the modified silica model is as follows: Figure 15 As shown.

[0108] Example 14:

[0109] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 1. The difference is that in Example 14, the diameter of the nanodroplets is 3.5 nm, and the interaction between the nanodroplets and the modified silica surface is simulated at an ambient temperature of 300 K.

[0110] Example 15:

[0111] Repeat steps S11-41 of Example 1, with other conditions the same as in Example 1. The difference is that in Example 14, the diameter of the nanodroplets is 6 nm, and the interaction between the nanodroplets and the modified silica surface is simulated at an ambient temperature of 300 K.

[0112] Comprehensive analysis

[0113] According to the above embodiments, the implementation methods for molecular dynamics simulation of the modified silica surface wettability model include, but are not limited to: simulating and analyzing the effect of ambient temperature on the evolution of surface wettability during water droplet adsorption and diffusion, see... Figure 18 Simulation analysis of the effect of different hydroxyl density on the evolution of surface wettability during water droplet adsorption and diffusion is shown in [reference needed]. Figure 19 The effects of different surface morphologies of modified silica on the evolution of surface wettability during water droplet adsorption and diffusion were simulated and analyzed, see [reference needed]. Figure 20 The effects of different functional group types on the evolution of surface wettability during water droplet adsorption and diffusion were simulated and analyzed.

[0114] Figure 18 The diagram shows the surface wettability model of modified silica in Example 2, simulating the diffusion process of water nanospheres on a hydroxylated / planar / silica substrate surface at 1000 ps at ambient temperatures of 260 K, 280 K, 300 K, 320 K, 340 K, and 360 K. The results show that changes in ambient temperature have little effect on the wettability of the modified silica model surface. Specifically, when the ambient temperature is increased from 260 K to 360 K, water nanospheres form a water film on the modified silica surface at the same concentration distribution at 1000 ps. However, at 360 K, the rate of decrease in the potential energy of the water nanospheres on the modified silica surface is more significant than at other temperatures. This is mainly because the kinetic energy of water molecules increases with increasing temperature, leading to faster water film formation on the silica surface.

[0115] Figure 19 The figures shown are from Examples 8-13, where the hydroxyl group density is 0 / nm. 2 1.312 / nm 2 2.625 / nm 2 5.249 / nm 2 7.874 / nm 2 11.373 / nm 2 A surface wettability model for modified silica was developed. At an ambient temperature of 300 K, the diffusion process of water nanospheres on a hydroxylated / planar / silica substrate was simulated over 1000 ps. The results showed that functional group density significantly affects the wettability of silica surfaces. Specifically, as the carboxyl group density on the silica surface increases, the wettability is significantly enhanced. When the surface carboxyl group density exceeds 2.625 / nm... 2 When the water interacts with 500 ps, ​​a water film forms on the silica surface. Therefore, a uniform water film can only be formed on the silica surface when the functional group density exceeds a certain value.

[0116] Figure 20The figures show the wetting models of modified silica surfaces with different surface morphologies in Examples 1-4. At an ambient temperature of 300K, the diffusion process of water nanospheres on the surfaces of hydroxylated / silica substrates and non-functional silica substrates was simulated for 1000 ps. The results show that changes in silica surface morphology have a significant impact on wettability. Specifically, at 100 s, the hydrophilicity of water nanospheres is worse than that of flat surfaces when they come into contact with square grooves and semi-circular grooves. However, at 1000 ps, ​​both square grooves and flat surfaces exhibit the same hydrophilicity on the modified silica surface, forming a water film, while the semi-circular grooves show poor hydrophilicity and do not form a water film.

[0117] The above-described processing scale is intended to simplify the description of the present invention, and the application, modification and variation of the present invention will be obvious to those skilled in the art.

[0118] Although embodiments of the present invention have been disclosed above, they are not limited to the applications listed in the specification and embodiments. They can be applied to various fields suitable for the present invention. For those skilled in the art, other modifications can be easily made. Therefore, without departing from the general concept defined by the claims and their equivalents, the present invention is not limited to the specific details and illustrations shown and described herein.

Claims

1. A method for simulating the properties of plasma-modified glass interfaces using molecular dynamics, characterized in that, The steps are as follows: S1. Using Materials Studio software, a plasma-modified silica model was constructed and its structure optimized, as detailed below: S11. Based on the structural database of Materials Studio software, select an amorphous silicon dioxide model that has undergone high-temperature annealing, and delete atoms at different positions on the surface of the amorphous silicon dioxide model to obtain silicon dioxide substrate models with different surface morphologies. The silicon dioxide substrate models with different surface morphologies are one of planar, square trench, and semi-circular trench silicon dioxide substrate models. S12. Using Materials Studio software, functional groups are connected to the surfaces of silica substrate models with different surface morphologies obtained in S11 at a certain density. The Supercell command is then used to expand the amorphous silica model with the connected functional groups to obtain a plasma-modified silica substrate model. The functional groups are one of carboxyl, alcohol, aldehyde, and amino groups, and are connected to exposed oxygen atoms on the amorphous silica surface. The density of the functional groups is set to 1.312 / nm. 2 2.625 / nm 2 5.249 / nm 2 7.874 / nm 2 Or 11.373 / nm 2 The functional groups are randomly distributed on the surface of the silica substrate model; S13. Based on Materials Studio software, for the plasma-modified silica substrate model obtained in S12, the Cleave Surface command in the Surfaces module is used to obtain the plasma-modified silica model along the (0, 0, 1) direction, and a vacuum layer is established through the Crystals command in the Surfaces module. S14. Based on Materials Studio software, the modified silica model obtained in S13 is optimized by minimizing energy using the Forcite module, eliminating unreasonable intermolecular interactions, and improving the structure of the modified silica model. S2. Based on Materials Studio software, a nano-droplet model was constructed using the Amorphous Cell module; details are as follows: S21. Based on Materials Studio software, using the Amorphous Cell module, a cubic model containing water molecules is built according to the density parameter of water 1g / cm³. The water cubic model is then simulated under a standard atmosphere to achieve a natural state. S22. Based on Materials Studio software, select a nano water droplet from the water cube model in S21, remove the remaining water molecules, and obtain a nano water droplet model. The size of the nano water droplet model is one of 3.5nm, 4.0nm, and 6.0nm. S3. Based on Materials Studio software, and based on the plasma-modified silica model and nano-water droplet model constructed above, construct a surface wettability model of the interaction between plasma-modified silica and nano-water droplets. S4. Based on Materials Studio software, and using the aforementioned modified silica surface wettability model, we compared and analyzed the effects of different conditions on the surface wettability and bonding strength of the modified silica.

2. The method for simulating plasma-modified glass interface properties using molecular dynamics as described in claim 1, wherein steps S3 and S4 are specifically as follows: S3 constructs a wettability model for modified silica surfaces: S31. Based on Materials Studio software, add the nano water droplet model from S22 above the center of the surface of the optimized modified silica model from S14 to obtain the modified silica surface wettability model. S4. Molecular Dynamics Simulation and Comprehensive Analysis: S41. Based on Materials Studio software, the wettability model of modified silica surface is set as a periodic boundary condition, and the substrate of the plasma modified silica model is constrained by the Constraints command in the Modify module. The interaction between nano water droplets and modified silica surface is simulated at different ambient temperatures. S42. Comprehensive analysis: Repeat steps S11 to S41, change one or more of the following: surface morphology, functional group type, and functional group density, and compare and analyze the effects of different simulation conditions on the wettability and adhesion strength of the modified silica surface.

3. The method for simulating plasma-modified glass interface properties using molecular dynamics as described in claim 1, characterized in that, In S11, the amorphous silicon dioxide model has a=b=28.51Å, c=40Å, α=β=γ=90°, where a, b, and c are the unit cell axis lengths of amorphous silicon dioxide, and α, β, and γ represent the angles between a and b, a and c, and b and c, respectively.

4. The method for simulating plasma-modified glass interface properties using molecular dynamics as described in claim 1, characterized in that, In S11, the square groove has a size of 1.07 nm in all three directions, the semi-circular groove has a diameter of 1.07 nm, and the surface area ratio of the plane, the square groove, and the semi-circular groove is 1:2:

1.

5. The method for simulating plasma-modified glass interface properties using molecular dynamics as described in claim 1, characterized in that, The dimensions of the modified silica substrate model obtained after expansion in S12 are 8.533 × 8.533 × 1.807 nm. 3 The vacuum layer added to the surface of the modified silica model in S13 has a thickness of 7 nm.

6. The method for simulating plasma-modified glass interface properties using molecular dynamics as described in claim 1, characterized in that, The water cube simulation system described in S21 maintains a constant number of atoms, pressure, and temperature under standard atmospheric pressure. Using the COMPASS force field in the Forcite module of Materials Studio software, the system reaches energy and density equilibrium after 100 ps of simulation.

7. The method for simulating plasma-modified glass interface properties using molecular dynamics as described in claim 2, characterized in that, The nano-droplet model described in S31 is placed 2 nm above the surface of the modified silica model. The modified silica model described in S41 is completely constrained as a rigid body to interact with the nano-droplet. The silicon, oxygen and functional groups on the surface of the model remain stationary during the simulation.

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