Method and device for calculating nanoscale chemical heterogeneity of solid surfaces

Abstract

This invention discloses a method and apparatus for calculating nanoscale chemical heterogeneity of solid surfaces. The method includes: establishing an electrostatic interaction force calculation model between the heterogeneous regions of the colloid and the solid surface based on a calculation model of the interaction force between the colloid and the solid surface and a modified calculation model of the interaction force between the colloid and the solid surface; obtaining a distribution function of nanoscale chemical heterogeneity of the solid surface based on the calculation model of the electrostatic interaction force between the heterogeneous regions of the colloid and the solid surface and actual adhesion force measurement data between the colloid and the solid surface; and determining the nanoscale chemical heterogeneity parameters of the solid surface based on the distribution function of nanoscale chemical heterogeneity of the solid surface. This invention enables quantitative characterization of nanoscale chemical heterogeneity of solid surfaces, which is beneficial for accurately predicting the migration of viruses, bacteria, and colloids in the process of groundwater environmental protection.

Description

Technical Field

[0001] This invention relates to the field of interaction and transport of colloids in porous media in groundwater environments, and more specifically, to a method and apparatus for calculating nanoscale chemical heterogeneity of solid surfaces. Background Technology

[0002] The study of the interactions and transport behavior of microorganisms, viruses, and colloids in porous media is of great significance in the field of groundwater protection. When groundwater flows or the groundwater environment changes, microorganisms, viruses, and colloids attached to the solid surface of porous media will undergo desorption and transport. The DLVO theory, a theory describing the interactions between colloidal particles, provides a qualitative explanation of colloid adhesion and separation on solid surfaces. However, many experimental phenomena contradict the predictions of the DLVO theory. For example, when the double-layer repulsion dominates in DLVO interactions, an energy barrier exists between the colloid and the solid surface, thus hindering the colloid from approaching the surface. Under unfavorable conditions, when the energy barrier is greater than 10 kT, colloids cannot adhere to the solid surface. Studies have found that even when the calculated energy barrier is greater than 10 kT, colloids can still adhere to the solid surface. Scholars generally attribute this discrepancy to the oversimplified assumptions in the DLVO theory, namely, the assumption of a perfectly smooth surface with uniform surface charge. In fact, solid surfaces exhibit a certain degree of roughness at the nanoscale, which may eliminate the energy barrier of DLVO interactions. Furthermore, solid surface charges also exhibit heterogeneity due to crystal defects, isomorphic substitutions of ions, organic matter, or clay, and adsorption. The physical and chemical heterogeneity of solid surfaces has long been used to explain the adhesion of colloids to repulsive surfaces under environmental conditions, as well as many colloidal transport behaviors under unfavorable adhesion conditions. Currently, the physical heterogeneity of solid surfaces can be directly obtained by measuring surface roughness using atomic force microscopy (AFM), but the nanoscale chemical heterogeneity of solid surfaces cannot yet be measured using AFM. Existing technologies lack a method for determining the nanoscale chemical heterogeneity of solid surfaces.

[0003] This section is intended to provide background or context for the embodiments of the invention set forth in the claims. The description herein is not an admission that it is prior art simply because it is included in this section. Summary of the Invention

[0004] In order to solve at least one of the technical problems in the background art, the present invention proposes a method and apparatus for calculating the nanoscale chemical heterogeneity of solid surfaces.

[0005] To achieve the above objectives, according to one aspect of the present invention, a method for calculating nanoscale chemical heterogeneity of solid surfaces is provided, the method comprising:

[0006] A calculation model for the interaction potential energy between a colloid and a solid surface is established, and the derivative of the calculation model for the interaction potential energy between a colloid and a solid surface with respect to the separation distance is obtained to obtain a calculation model for the interaction force between a colloid and a solid surface.

[0007] The electrostatic interaction potential energy between the heterogeneous regions of the colloid and the solid surface is introduced into the interaction potential energy calculation model between the colloid and the solid surface. A corrected calculation model of the interaction potential energy between the colloid and the solid surface considering the nanoscale chemical heterogeneity is established. Then, the corrected calculation model of the interaction potential energy between the colloid and the solid surface is differentiated with respect to the separation distance to obtain a corrected calculation model of the interaction force between the colloid and the solid surface.

[0008] Based on the calculation model of the interaction force between the colloid and the solid surface and the modified calculation model of the interaction force between the colloid and the solid surface, a calculation model of the electrostatic interaction force between the colloid and the heterogeneous region of the solid surface is established.

[0009] Based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface, the nanoscale chemical heterogeneity distribution function of the solid surface is obtained.

[0010] Based on the distribution function of nanoscale chemical heterogeneity of the solid surface, the parameters of nanoscale chemical heterogeneity of the solid surface are determined, wherein the parameters of nanoscale chemical heterogeneity of the solid surface include: the area and equivalent circle radius of the chemical heterogeneous region of the solid surface, and the Zeta potential of the chemical heterogeneous region of the solid surface.

[0011] Optionally, the calculation model for the electrostatic interaction force between the colloid and the heterogeneous region of the solid surface is as follows:

[0012] F HEDL =F HXDLVO -F XDLVO -f i F EDL

[0013] Among them, F HEDL F represents the electrostatic interaction force between the colloid and the heterogeneous regions of the solid surface. XDLVO F is the interaction force between the colloid and the solid surface. HXDLVO To correct the interaction force between the colloid and the solid surface, f i F represents the proportion of the area occupied by chemically heterogeneous regions in the interaction region between the colloid and the solid surface. EDL It is the electrostatic interaction force of the double electric layer.

[0014] Optionally, the step of obtaining the nanoscale chemical heterogeneity distribution function of the solid surface based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface specifically includes:

[0015] Based on the calculation model of the interaction force between the colloid and the solid surface, the profile curve of the interaction force between the colloid and the solid surface is obtained, and then the primary minimum value F in the profile curve of the interaction force between the colloid and the solid surface is determined. XDLVO (h1);

[0016] The actual adhesion force measurement data between the colloid and the solid surface F ad The value F was determined to be the primary minimum in the modified profile of the interaction force between the colloid and the solid surface. HXDLVO (h1);

[0017] The actual adhesion force measurement data between the colloid and the solid surface F ad and the primary minimum F in the profile curve of the interaction force between the colloid and the solid surface. XDLVO (h1) Substituting the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface into (h1), we get:

[0018] F HEDL =F ad -F XDLVO (h1)+f i F EDL (h1)

[0019] Furthermore, based on this calculation model, the distribution function of the nanoscale chemical heterogeneity of the solid surface is derived.

[0020] Optionally, the distribution function of the nanoscale chemical heterogeneity of the solid surface is specifically:

[0021]

[0022] Where A, B, C, and D are parameters. D = F XDLVO (h1), f(S,ζ) represents the distribution function of chemical heterogeneity at the nanoscale on the solid surface. The area of ​​the chemically heterogeneous region on the solid surface. The zeta potential is given by e = 1.602 × 10⁻⁶. -19 C is the elementary charge, z is the valence of the symmetrical electrolyte solution, and k is the valence. B Here, ζ² is the Boltzmann constant, T is the temperature, ζ² is the Zeta potential of the solid surface, κ is the inverse Debye length, and R is the inverse Debye length. ZOIIt is the radius of the interaction region between the colloid and the solid surface, r. s It is the colloidal radius, n ∞ γ is the bulk ion concentration, and γ1 is the approximate Zeta potential of the colloidal surface.

[0023] Optionally, determining the nanoscale chemical heterogeneity parameters of the solid surface based on the distribution function of the nanoscale chemical heterogeneity of the solid surface specifically includes:

[0024] Based on the basic parameters of the colloidal surface, the solid surface, and the salt solution, parameters A, B, and C are calculated, and the primary minimum value F in the interaction force profile curve between the colloid and the solid surface is determined. XDLVO (h1), and thus obtain parameter D;

[0025] Parameter C, and the actual adhesion force measurement data between the colloid and the solid surface F. ad And by substituting parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, the Zeta potential of the chemical heterogeneous region of the solid surface is then set. Then the area of ​​the chemically heterogeneous region on the solid surface can be calculated.

[0026] Parameter C, and the actual adhesion force measurement data between the colloid and the solid surface F. ad And substitute parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, and then set the area of ​​the chemical heterogeneous region on the solid surface. Given a known quantity, the Zeta potential of the chemically heterogeneous region on the solid surface can then be calculated.

[0027] Optionally, the calculation model for the interaction potential energy between the colloid and the solid surface includes: van der Waals potential energy, double-layer electrostatic interaction potential energy, Born potential energy, and hydration potential energy;

[0028] The calculation model for the interaction potential energy correction between the colloid and the solid surface includes: van der Waals potential energy, double-layer electrostatic interaction potential energy, double-layer potential energy between the colloid and the chemically heterogeneous region, Born potential energy, and hydration potential energy.

[0029] To achieve the above objectives, according to another aspect of the present invention, a computational device for nanoscale chemical heterogeneity of solid surfaces is provided, the device comprising:

[0030] The interaction force calculation model establishment unit is used to establish an interaction potential energy calculation model between the colloid and the solid surface, and to differentiate the interaction potential energy calculation model between the colloid and the solid surface with respect to the separation distance to obtain the interaction force calculation model between the colloid and the solid surface.

[0031] The interaction force correction calculation model establishment unit is used to introduce the electrostatic interaction potential energy between the heterogeneous regions of the colloid and the solid surface into the interaction potential energy calculation model between the colloid and the solid surface, establish the interaction potential energy correction calculation model between the colloid and the solid surface considering the nanoscale chemical heterogeneity, and then differentiate the interaction potential energy correction calculation model between the colloid and the solid surface with respect to the separation distance to obtain the interaction force correction calculation model between the colloid and the solid surface.

[0032] The electrostatic interaction force calculation model establishment unit is used to establish an electrostatic interaction force calculation model between the heterogeneous regions of the colloid and the solid surface based on the interaction force calculation model between the colloid and the solid surface and the modified interaction force calculation model between the colloid and the solid surface.

[0033] The distribution function determination unit is used to obtain the nanoscale chemical heterogeneity distribution function of the solid surface based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface.

[0034] A solid surface nanoscale chemical heterogeneity determination unit is used to determine solid surface nanoscale chemical heterogeneity parameters based on the solid surface nanoscale chemical heterogeneity distribution function, wherein the solid surface nanoscale chemical heterogeneity parameters include: the area and equivalent circle radius of the solid surface chemical heterogeneity region and the Zeta potential of the solid surface chemical heterogeneity region.

[0035] To achieve the above objectives, according to another aspect of the present invention, a computer device is also provided, including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the steps of the above-described method for calculating nanoscale chemical heterogeneity of solid surfaces.

[0036] To achieve the above objectives, according to another aspect of the present invention, a computer-readable storage medium is also provided, on which a computer program / instructions are stored, which, when executed by a processor, implement the steps of the above-described method for calculating the nanoscale chemical heterogeneity of solid surfaces.

[0037] To achieve the above objectives, according to another aspect of the present invention, a computer program product is also provided, comprising a computer program / instructions that, when executed by a processor, implement the steps of the above-described method for calculating nanoscale chemical heterogeneity of solid surfaces.

[0038] The beneficial effects of this invention are as follows:

[0039] This invention provides a method for inverting and obtaining nanoscale chemical heterogeneity of solid surfaces to solve the problem that existing technologies cannot characterize nanoscale chemical heterogeneity of solid surfaces. This invention achieves the technical effect of quantitatively characterizing nanoscale chemical heterogeneity of solid surfaces, which is beneficial for accurately predicting the migration of viruses, bacteria and colloids in the process of groundwater environmental protection. Attached Figure Description

[0040] To more clearly illustrate the technical solutions in the embodiments of the present invention 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. In the drawings:

[0041] Figure 1 This is a flowchart of the method for calculating the nanoscale chemical heterogeneity of solid surfaces according to an embodiment of the present invention;

[0042] Figure 2 This is a schematic diagram illustrating the interaction between the colloid and the solid surface in an embodiment of the present invention;

[0043] Figure 3 This is a cross-sectional view of the interaction force between the colloid and the solid surface in an embodiment of the present invention;

[0044] Figure 4 This is a structural block diagram of the solid surface nanoscale chemical heterogeneity calculation device according to an embodiment of the present invention;

[0045] Figure 5 This is a schematic diagram of a computer device according to an embodiment of the present invention. Detailed Implementation

[0046] To enable those skilled in the art to better understand the present invention, the technical solutions of the present invention will be clearly and completely described below with reference to the accompanying drawings of the embodiments of the present invention. Obviously, the described embodiments are only some embodiments of the present invention, and not all embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those skilled in the art without creative effort should fall within the scope of protection of the present invention.

[0047] Those skilled in the art will understand that embodiments of the present invention can be provided as methods, systems, or computer program products. Therefore, the present invention can take the form of a completely hardware embodiment, a completely software embodiment, or an embodiment combining software and hardware aspects. Furthermore, the present invention can take the form of a computer program product embodied on one or more computer-usable storage media (including, but not limited to, disk storage, CD-ROM, optical storage, etc.) containing computer-usable program code.

[0048] It should be noted that the terms "comprising" and "having" and any variations thereof in the specification, claims and accompanying drawings of this invention are intended to cover non-exclusive inclusion. For example, a process, method, system, product or device that includes a series of steps or units is not necessarily limited to those steps or units that are explicitly listed, but may include other steps or units that are not explicitly listed or that are inherent to such processes, methods, products or devices.

[0049] It should be noted that, unless otherwise specified, the embodiments and features described in the present invention can be combined with each other. The present invention will now be described in detail with reference to the accompanying drawings and embodiments.

[0050] Figure 1 This is a flowchart of the method for calculating the nanoscale chemical heterogeneity of solid surfaces according to an embodiment of the present invention, as shown below. Figure 1 As shown, in one embodiment of the present invention, the method for calculating the nanoscale chemical heterogeneity of solid surfaces of the present invention includes steps S101 to S105.

[0051] Step S101: Establish a calculation model for the interaction potential energy between the colloid and the solid surface, and differentiate the calculation model for the interaction potential energy between the colloid and the solid surface with respect to the separation distance to obtain a calculation model for the interaction force between the colloid and the solid surface.

[0052] In one embodiment of the present invention, the calculation model for the interaction potential energy between the colloid and the solid surface includes: van der Waals potential energy, double-layer electrostatic interaction potential energy, Born potential energy, and hydration potential energy.

[0053] Step S102: Introduce the electrostatic interaction potential energy between the heterogeneous regions of the colloid and the solid surface into the calculation model of the interaction potential energy between the colloid and the solid surface, establish a corrected calculation model of the interaction potential energy between the colloid and the solid surface considering the nanoscale chemical heterogeneity, and then differentiate the corrected calculation model of the interaction potential energy between the colloid and the solid surface with respect to the separation distance to obtain the corrected calculation model of the interaction force between the colloid and the solid surface.

[0054] In one embodiment of the present invention, the calculation model for the interaction potential energy correction between the colloid and the solid surface includes: van der Waals potential energy, double-layer electrostatic interaction potential energy, double-layer potential energy between the colloid and the chemically heterogeneous region, Born potential energy, and hydration potential energy.

[0055] Step S103: Based on the calculation model of the interaction force between the colloid and the solid surface and the modified calculation model of the interaction force between the colloid and the solid surface, establish a calculation model of the electrostatic interaction force between the colloid and the heterogeneous region of the solid surface.

[0056] Step S104: Based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface, the nanoscale chemical heterogeneity distribution function of the solid surface is obtained.

[0057] Step S105: Determine the nanoscale chemical heterogeneity parameters of the solid surface based on the distribution function of the nanoscale chemical heterogeneity of the solid surface. The nanoscale chemical heterogeneity parameters of the solid surface include: the area and equivalent circle radius of the chemical heterogeneity region of the solid surface, and the Zeta potential of the chemical heterogeneity region of the solid surface.

[0058] As can be seen from the above embodiments, this invention addresses the problem of characterizing nanoscale chemical heterogeneity of solid surfaces by establishing a corrected calculation model for the interaction force between colloids and solid surfaces that considers nanoscale chemical heterogeneity. This leads to a calculation model for the electrostatic interaction force between the colloid and the heterogeneous regions of the solid surface, and further, the distribution function of nanoscale chemical heterogeneity of the solid surface. Finally, based on the obtained distribution function, the parameters of nanoscale chemical heterogeneity of the solid surface are determined. This achieves the technical effect of quantitatively characterizing nanoscale chemical heterogeneity of solid surfaces, which is beneficial for accurately predicting the transport of viruses, bacteria, and colloids in groundwater environmental protection processes.

[0059] In one embodiment of the present invention, the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface in step S103 is specifically as follows:

[0060] F HEDL =F HXDLVO -F XDLVO -f i F EDL

[0061] Among them, F HEDL F represents the electrostatic interaction force between the colloid and the heterogeneous regions of the solid surface. XDLVO F is the interaction force between the colloid and the solid surface. HXDLVOTo correct the interaction force between the colloid and the solid surface, f i F represents the proportion of the area occupied by chemically heterogeneous regions in the interaction region between the colloid and the solid surface. EDL It is the electrostatic interaction force of the double electric layer.

[0062] In one embodiment of the present invention, step S104, which involves obtaining the nanoscale chemical heterogeneity distribution function of the solid surface based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface, specifically includes:

[0063] Based on the calculation model of the interaction force between the colloid and the solid surface, the profile curve of the interaction force between the colloid and the solid surface is obtained, and then the primary minimum value F in the profile curve of the interaction force between the colloid and the solid surface is determined. XDLVO (h1);

[0064] The actual adhesion force measurement data between the colloid and the solid surface F ad The value F was determined to be the primary minimum in the modified profile of the interaction force between the colloid and the solid surface. HXDLVO (h1);

[0065] The actual adhesion force measurement data between the colloid and the solid surface F ad and the primary minimum F in the profile curve of the interaction force between the colloid and the solid surface. XDLVO (h1) Substituting the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface into (h1), we get:

[0066] F HEDL =F ad -F XDLVO (h1)+f i F EDL (h1)

[0067] Furthermore, based on this calculation model, the distribution function of the nanoscale chemical heterogeneity of the solid surface is derived.

[0068] In one embodiment of the present invention, the distribution function of the nanoscale chemical heterogeneity of the solid surface is specifically:

[0069]

[0070] Where A, B, C, and D are parameters. D = F XDLVO (h1), f(S,ζ) represents the distribution function of chemical heterogeneity at the nanoscale on the solid surface. The area of ​​the chemically heterogeneous region on the solid surface. The zeta potential is given by e = 1.602 × 10⁻⁶. -19 C is the elementary charge, z is the valence of the symmetrical electrolyte solution, and k is the valence. B Here, ζ² is the Boltzmann constant, T is the temperature, ζ² is the Zeta potential of the solid surface, κ is the inverse Debye length, and R is the inverse Debye length. ZOI It is the radius of the interaction region between the colloid and the solid surface, r. s It is the colloidal radius, n ∞ γ is the bulk ion concentration, and γ1 is the approximate Zeta potential of the colloidal surface.

[0071] In one embodiment of the present invention, step S105, which involves determining the nanoscale chemical heterogeneity parameters of the solid surface based on the distribution function of the nanoscale chemical heterogeneity of the solid surface, specifically includes:

[0072] Based on the basic parameters of the colloidal surface, the solid surface, and the salt solution, parameters A, B, and C are calculated, and the primary minimum value F in the interaction force profile curve between the colloid and the solid surface is determined. XDLVO (h1), and thus obtain parameter D;

[0073] Parameter C, and the actual adhesion force measurement data between the colloid and the solid surface F. ad And by substituting parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, the Zeta potential of the chemical heterogeneous region of the solid surface is then set. Then the area of ​​the chemically heterogeneous region on the solid surface can be calculated.

[0074] Parameter C, and the actual adhesion force measurement data between the colloid and the solid surface F. ad And substitute parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, and then set the area of ​​the chemical heterogeneous region on the solid surface. Given a known quantity, the Zeta potential of the chemically heterogeneous region on the solid surface can then be calculated.

[0075] In one embodiment of the present invention, the calculation model for the interaction potential energy between the colloid and the solid surface established in step S101 above is specifically as follows:

[0076] V XDLVO =V LW +V EDL +V B +V H

[0077] Among them, V XDLVO V is the potential energy of the interaction between the colloid and the solid surface. LW For van der Waals potential energy, VEDL V is the electrostatic interaction potential energy of the electric double layer. B For Born potential energy, V H It is the potential energy of water transformation.

[0078] The van der Waals potential energy V LW for:

[0079]

[0080] Where, r s λ is the colloidal radius; λ = 100 nm is the interaction characteristic length; h is the separation distance between the colloid and the solid surface; A 132 It is the Hamaker constant.

[0081] The electrostatic interaction potential energy V of the double electric layer EDL for:

[0082]

[0083] Where κ is the inverse Debye length, γ is the approximate Zeta potential, and subscripts 1 and 2 represent the colloidal and solid surfaces, respectively; that is, γ1 is the approximate Zeta potential of the colloidal surface, and γ2 is the approximate Zeta potential of the solid surface; n ∞ It refers to the bulk ion concentration.

[0084] The approximate Zeta potential γ is:

[0085]

[0086] Where ζ is the Zeta potential, e = 1.602 × 10⁻⁶ -19 C is the elementary charge, z is the valence of the symmetrical electrolyte solution, and k is the valence. B is Boltzmann's constant, and T is temperature.

[0087] The Born potential energy V B for:

[0088]

[0089] Where, σ c =0.5nm is the collision diameter.

[0090] The hydration potential energy V H for:

[0091]

[0092] Where, E0 = N A C h cλ h , which is the maximum hydration repulsion energy per unit area, J / m 2 NA C is Avogadro's constant; h It is a proportionality constant, defined as the "hydration constant", 1.6 × 10⁻⁶. -20 J; c is the electrolyte solution concentration, mM; λ h The characteristic attenuation length is 0.6 nm.

[0093] In one embodiment of the present invention, step S101 above involves differentiating the interaction potential energy calculation model between the colloid and the solid surface with respect to the separation distance to obtain the interaction force calculation model between the colloid and the solid surface:

[0094]

[0095] Among them, F XDLVO This represents the interaction force between the colloid and the solid surface, where h is the separation distance between the colloid and the solid.

[0096] The above step S102, which considers the nanoscale chemical heterogeneity of the interaction potential energy between the colloid and the solid surface, is based on the fundamental assumption that the solid surface contains chemically heterogeneous regions. When the interaction region (R) between the colloid and the solid surface... ZOI When a region coincides with a chemically heterogeneous region, a double-layer interaction potential exists between the colloid and the heterogeneous region on the solid surface, as shown in [reference needed]. Figure 2 As shown.

[0097] In one embodiment of the present invention, step S102 above establishes a calculation model for the interaction potential energy between the colloid and the solid surface, taking into account the chemical heterogeneity of the solid surface at the nanoscale:

[0098]

[0099] in, The double-layer potential between the colloidal and chemically heterogeneous regions:

[0100]

[0101] Among them, f i The interaction region between the colloid and the solid surface Chemical heterogeneity region Percentage of area occupied:

[0102]

[0103] In one embodiment of the present invention, after establishing the calculation model for the interaction potential energy between the colloid and the solid surface in step S102, the model is differentiated with respect to the separation distance to obtain a calculation model for the interaction force between the colloid and the solid surface that considers chemical heterogeneity:

[0104]

[0105] Among them, F HXDLVO This represents the interaction force between a colloid and a solid surface, taking into account chemical heterogeneity corrections.

[0106] In one embodiment of the present invention, step S103 above is based on the calculation model of the interaction force between the colloid and the solid surface (F). XDLVO ) and the corrected calculation model for the interaction force between the colloid and the solid surface (F HXDLVO A calculation model for the electrostatic interaction force between colloids and heterogeneous regions on solid surfaces (F) was established. HEDL ):

[0107]

[0108] Further results were obtained:

[0109]

[0110] From this, we can further conclude that:

[0111] F HEDL =F HXDLVO -F XDLVO -f i F EDL

[0112] The following will explain in detail how step S104 above yields the nanoscale chemical heterogeneity distribution function of the solid surface:

[0113] Because the external force applied by the cantilever of the atomic force microscope (AFM) pushes the colloids on the probe through the energy barrier, they are able to reach near the primary minimum. Therefore, without considering the chemical heterogeneity of the solid surface, the interaction force profile (F) between the colloid and the solid surface is... XDLVO The primary minimum value of -h) is used as the predicted theoretical adhesion force F between the colloid and the solid surface. XDLVO (h1):

[0114]

[0115] When considering the presence of chemical heterogeneity, the interaction force profile (F) between the colloid and the solid surface (considering chemical heterogeneity) is... HXDLVO The primary minimum value of -h) is used as the measurement data for predicting the actual adhesion force between the colloid and the solid surface. ad .

[0116] F ad =F HXDLVO (h1)

[0117] Further results were obtained:

[0118] F HEDL =F ad -F XDLVO (h1)+f i F EDL (h1)

[0119] Further by F HEDL :

[0120]

[0121] get:

[0122]

[0123] Further results were obtained:

[0124]

[0125] Depend on get:

[0126]

[0127] Depend on and Further results were obtained:

[0128]

[0129] in,

[0130] This yields the distribution function f(S,ζ) of nanoscale chemical heterogeneity on solid surfaces:

[0131]

[0132] Further transformation of f(S,ζ) yields:

[0133]

[0134] in, D = F XDLVO (h1).

[0135] As can be seen from the nanoscale chemical heterogeneity distribution function f(S,ζ) of the solid surface, under known colloid-solid adhesion force measurement data F ad Next, when ordered Then, the area of ​​the chemically heterogeneous region on the solid surface can be obtained.

[0136] Or when Given this, the Zeta potential of the chemically heterogeneous region on the solid surface can be obtained.

[0137] The following five specific examples illustrate how the embodiments of the present invention determine the nanoscale chemical heterogeneity of solid surfaces.

[0138] Example 1

[0139] The specific operating steps include:

[0140] The first step is to obtain the basic parameters of the colloidal surface, solid surface, and salt solution, as shown in Table 1.

[0141] Table 1 Basic parameters of colloid and solid surfaces

[0142] <![CDATA[5×10 -6 ]]> 298 1.1129 -0.0240 -0.0328 -0.9611 138.64

[0143] Based on the interaction force F between the colloid and the solid surface XDLVO The computational model was used to further calculate the interaction force profile curve F. XDLVO -h, such as Figure 3 As shown.

[0144] The second step is to use the interaction force profile curve F XDLVO -h obtains the theoretical adhesion force F between the colloid and the solid surface. XDLVO (h1=3.65×10 -10 m)=-19.89×10 -9 N.

[0145] Further, the electrostatic interaction force F between the colloid and the chemically heterogeneous regions of the solid surface was obtained. HEDL Computational model:

[0146]

[0147] Further results were obtained:

[0148]

[0149] Further results were obtained:

[0150]

[0151] Depend on,

[0152]

[0153] get:

[0154]

[0155] Depend on and Further results were obtained:

[0156]

[0157] in,

[0158] The chemical heterogeneity distribution function f(S,ζ) of the solid surface is obtained:

[0159]

[0160] Further results were obtained:

[0161]

[0162] in, D = F XDLVO (h1).

[0163] The basic parameters of colloidal surfaces, solid surfaces, and salt solutions, and F are obtained. XDLVO (h1) can be calculated to obtain:

[0164] A=9.7267, B=-0.2293, C=-1.8999×10 -7 D = -19.89 × 10 -9 .

[0165] Furthermore, the distribution function of chemical heterogeneity of the solid surface, f(S,ζ), is obtained:

[0166]

[0167] The third step involves using the chemical heterogeneity distribution function f(S,ζ) of the solid surface, and then measuring the adhesion force between the colloid and the solid surface based on the known data F. ad = -26.35 × 10 -9 N below;

[0168] In season The area and equivalent circle radius of the chemically heterogeneous region on the solid surface were obtained, as shown in Table 2.

[0169] Table 2. Area and equivalent circle radius of chemically heterogeneous regions on solid surfaces.

[0170]

[0171] When f i When = 0.02, that is The zeta potential values ​​of the chemically heterogeneous regions on the solid surface were obtained, as shown in Table 3.

[0172] Table 3. Zeta potential values ​​of chemically heterogeneous regions on solid surfaces.

[0173]

[0174] Example 2

[0175] The specific operating steps include:

[0176] The first step is to obtain the basic parameters of the colloidal surface, solid surface, and salt solution, as shown in Table 1. Based on the interaction force F between the colloid and the solid surface... XDLVO The calculation model further yields the interaction force profile curve F. XDLVO -h, such as Figure 3 As stated above.

[0177] The second step is to use the interaction force profile curve F XDLVO -h obtains the theoretical adhesion force F between the colloid and the solid surface. XDLVO (h1=3.65×10 -10 m)=-19.89×10 -9 N, where F EDL (h1=3.65×10 -10 m)=23.81×10 -9 N;

[0178] Further, the electrostatic interaction force F between the colloid and the chemically heterogeneous regions of the solid surface was obtained. HEDL Computational model; further, the distribution function f(S,ζ) of chemical heterogeneity on the solid surface is obtained:

[0179]

[0180] The third step involves using the chemical heterogeneity distribution function f(S,ζ) of the solid surface, and then measuring the adhesion force between the colloid and the solid surface based on the known data F. ad = -23.45 × 10 -9 N below;

[0181] In season The area and equivalent circle radius of the chemically heterogeneous region on the solid surface were obtained, as shown in Table 4.

[0182] Table 4. Area and equivalent circle radius of chemically heterogeneous regions on solid surfaces.

[0183]

[0184] When f i When = 0.02, that is The Zeta potential values ​​of the chemically heterogeneous regions on the solid surface were obtained, as shown in Table 5.

[0185] Table 5. Zeta potential values ​​of chemically heterogeneous regions on solid surfaces.

[0186]

[0187] Examples 3, 4 and 5

[0188] Following the same steps as above, the chemical heterogeneity distribution function f(S,ζ) of the solid surface is obtained:

[0189]

[0190] Based on the chemical heterogeneity distribution function f(S,ζ) of the solid surface, and given the known adhesion force measurement data F between the colloid and the solid... ad In this case;

[0191] In season The area and equivalent circle radius of the chemically heterogeneous region on the solid surface were obtained, as shown in Table 6.

[0192] Table 6. Area and equivalent circle radius of chemically heterogeneous regions on solid surfaces

[0193]

[0194] When f i When = 0.02, that is The Zeta potential values ​​of the chemically heterogeneous regions on the solid surface were obtained, as shown in Table 7.

[0195] Table 7. Zeta potential values ​​of chemically heterogeneous regions on solid surfaces.

[0196]

[0197] It should be noted that the steps shown in the flowchart in the accompanying drawings can be executed in a computer system such as a set of computer-executable instructions, and although a logical order is shown in the flowchart, in some cases the steps shown or described may be executed in a different order than that shown here.

[0198] Based on the same inventive concept, embodiments of the present invention also provide a computational device for solid surface nanoscale chemical heterogeneity, which can be used to implement the computational method for solid surface nanoscale chemical heterogeneity described in the above embodiments, as described in the following embodiments. Since the principle of the computational device for solid surface nanoscale chemical heterogeneity is similar to that of the computational method for solid surface nanoscale chemical heterogeneity, embodiments of the computational device for solid surface nanoscale chemical heterogeneity can refer to embodiments of the computational method for solid surface nanoscale chemical heterogeneity, and repeated details will not be elaborated further. As used below, the terms "unit" or "module" can refer to a combination of software and / or hardware that performs a predetermined function. Although the device described in the following embodiments is preferably implemented in software, hardware implementation, or a combination of software and hardware, is also possible and contemplated.

[0199] Figure 4 This is a structural block diagram of the solid surface nanoscale chemical heterogeneity calculation device according to an embodiment of the present invention, as shown below. Figure 4 As shown, in one embodiment of the present invention, the solid surface nanoscale chemical heterogeneity calculation device of the present invention includes:

[0200] The interaction force calculation model establishment unit 1 is used to establish an interaction potential energy calculation model between the colloid and the solid surface, and to differentiate the interaction potential energy calculation model between the colloid and the solid surface with respect to the separation distance to obtain the interaction force calculation model between the colloid and the solid surface.

[0201] The interaction force correction calculation model establishment unit 2 is used to introduce the electrostatic interaction potential energy between the heterogeneous regions of the colloid and the solid surface into the interaction potential energy calculation model between the colloid and the solid surface, establish the interaction potential energy correction calculation model between the colloid and the solid surface considering the nanoscale chemical heterogeneity, and then differentiate the interaction potential energy correction calculation model between the colloid and the solid surface with respect to the separation distance to obtain the interaction force correction calculation model between the colloid and the solid surface.

[0202] The electrostatic interaction force calculation model establishment unit 3 is used to establish an electrostatic interaction force calculation model between the heterogeneous regions of the colloid and the solid surface based on the interaction force calculation model between the colloid and the solid surface and the modified interaction force calculation model between the colloid and the solid surface.

[0203] The distribution function determination unit 4 is used to obtain the nanoscale chemical heterogeneity distribution function of the solid surface based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface.

[0204] The solid surface nanoscale chemical heterogeneity determination unit 5 is used to determine the solid surface nanoscale chemical heterogeneity parameters based on the solid surface nanoscale chemical heterogeneity distribution function, wherein the solid surface nanoscale chemical heterogeneity parameters include: the area and equivalent circle radius of the solid surface chemical heterogeneity region and the Zeta potential of the solid surface chemical heterogeneity region.

[0205] In one embodiment of the present invention, the calculation model for the electrostatic interaction force between the colloid and the heterogeneous region of the solid surface is specifically as follows:

[0206] F HEDL =F HXDLVO +F XDLVO -f i F EDL

[0207] Among them, F HEDLF represents the electrostatic interaction force between the colloid and the heterogeneous regions of the solid surface. XDLVO F is the interaction force between the colloid and the solid surface. HXDLVO To correct the interaction force between the colloid and the solid surface, f i F represents the proportion of the area occupied by chemically heterogeneous regions in the interaction region between the colloid and the solid surface. EDL It is the electrostatic interaction force of the double electric layer.

[0208] In one embodiment of the present invention, the distribution function determination unit 4 specifically includes:

[0209] The first calculation module is used to obtain the interaction force profile curve between the colloid and the solid surface based on the interaction force calculation model between the colloid and the solid surface, and then determine the primary minimum value F in the interaction force profile curve between the colloid and the solid surface. XDLVO (h1);

[0210] The second calculation module is used to calculate the actual adhesion force measurement data F between the colloid and the solid surface. ad The value F was determined to be the primary minimum in the modified profile of the interaction force between the colloid and the solid surface. HXDLVO (h1);

[0211] The third calculation module is used to calculate the actual adhesion force measurement data F between the colloid and the solid surface. ad and the primary minimum F in the profile curve of the interaction force between the colloid and the solid surface. XDLVO (h1) Substituting the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface into (h1), we get:

[0212] F HEDL =F ad -F XDLVO (h1)+f i F EDL (h1)

[0213] Furthermore, based on this calculation model, the distribution function of the nanoscale chemical heterogeneity of the solid surface is derived.

[0214] In one embodiment of the present invention, the distribution function of the nanoscale chemical heterogeneity of the solid surface is specifically:

[0215]

[0216] Where A, B, C, and D are parameters. D = F XDLVO (h1), f(S,ζ) represents the distribution function of chemical heterogeneity at the nanoscale on the solid surface. The area of ​​the chemically heterogeneous region on the solid surface. The zeta potential is given by e = 1.602 × 10⁻⁶. -19 C is the elementary charge, z is the valence of the symmetrical electrolyte solution, and k is the valence. B Here, ζ² is the Boltzmann constant, T is the temperature, ζ² is the Zeta potential of the solid surface, κ is the inverse Debye length, and R is the inverse Debye length. ZOI It is the radius of the interaction region between the colloid and the solid surface, r. s It is the colloidal radius, n ∞ γ is the bulk ion concentration, and γ1 is the approximate Zeta potential of the colloidal surface.

[0217] In one embodiment of the present invention, the solid surface nanoscale chemical heterogeneity determination unit 5 specifically includes:

[0218] The parameter calculation module is used to calculate parameters A, B, and C based on the basic parameters of the colloidal surface, the solid surface, and the salt solution, and to determine the primary minimum value F in the interaction force profile curve between the colloid and the solid surface. XDLVO (h1), and thus obtain parameter D;

[0219] The first formula calculation module is used to calculate the parameter C and the actual adhesion force measurement data F between the colloid and the solid surface. ad And by substituting parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, the Zeta potential of the chemical heterogeneous region of the solid surface is then set. Then the area of ​​the chemically heterogeneous region on the solid surface can be calculated.

[0220] The second formula calculation module is used to calculate the parameter C and the actual adhesion force measurement data F between the colloid and the solid surface. ad And substitute parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, and then set the area of ​​the chemical heterogeneous region on the solid surface. Given a known quantity, the Zeta potential of the chemically heterogeneous region on the solid surface can then be calculated.

[0221] To achieve the above objectives, according to another aspect of this application, a computer device is also provided. For example... Figure 5 As shown, the computer device includes a memory, a processor, a communication interface, and a communication bus. The memory stores a computer program that can run on the processor. When the processor executes the computer program, it implements the steps in the method of the above embodiments.

[0222] The processor can be a central processing unit (CPU). The processor can also be other general-purpose processors, digital signal processors (DSPs), application-specific integrated circuits (ASICs), field-programmable gate arrays (FPGAs), or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, or combinations of the above types of chips.

[0223] Memory, as a non-transitory computer-readable storage medium, can be used to store non-transitory software programs, non-transitory computer-executable programs, and units, such as the program units corresponding to the above-described method embodiments of the present invention. The processor executes various functional applications and data processing of the processor by running the non-transitory software programs, instructions, and modules stored in the memory, thereby implementing the methods described in the above-described method embodiments.

[0224] The memory may include a program storage area and a data storage area. The program storage area may store the operating system and applications required for at least one function; the data storage area may store data created by the processor, etc. Furthermore, the memory may include high-speed random access memory and non-transitory memory, such as at least one disk storage device, flash memory device, or other non-transitory solid-state storage device. In some embodiments, the memory may optionally include memory remotely located relative to the processor, which can be connected to the processor via a network. Examples of such networks include, but are not limited to, the Internet, corporate intranets, local area networks, mobile communication networks, and combinations thereof.

[0225] The one or more units are stored in the memory and, when executed by the processor, perform the methods described in the above embodiments.

[0226] The specific details of the aforementioned computer equipment can be understood by referring to the relevant descriptions and effects in the above embodiments, and will not be repeated here.

[0227] To achieve the above objectives, according to another aspect of this application, a computer-readable storage medium is also provided, which stores a computer program that, when executed in a computer processor, implements the steps in the above-described method for calculating nanoscale chemical heterogeneity of solid surfaces. Those skilled in the art will understand that all or part of the processes in the methods of the above embodiments can be implemented by a computer program instructing related hardware. The program can be stored in a computer-readable storage medium, and when executed, it can include the processes of the embodiments of the above methods. The storage medium can be a magnetic disk, optical disk, read-only memory (ROM), random access memory (RAM), flash memory, hard disk drive (HDD), or solid-state drive (SSD), etc.; the storage medium may also include combinations of the above types of memory.

[0228] To achieve the above objectives, according to another aspect of this application, a computer program product is also provided, including a computer program / instructions that, when executed by a processor, implement the steps of the above-described method for calculating nanoscale chemical heterogeneity of solid surfaces.

[0229] Obviously, those skilled in the art will understand that the modules or steps of the present invention described above can be implemented using general-purpose computing devices. They can be centralized on a single computing device or distributed across a network of multiple computing devices. Optionally, they can be implemented using computer-executable program code, thereby storing them in a storage device for execution by a computing device, or fabricating them separately as individual integrated circuit modules, or fabricating multiple modules or steps as a single integrated circuit module. Thus, the present invention is not limited to any particular hardware and software combination.

[0230] The above description is merely a preferred embodiment of the present invention and is not intended to limit the invention. Various modifications and variations can be made to the present invention by those skilled in the art. Any modifications, equivalent substitutions, improvements, etc., made within the spirit and principles of the present invention should be included within the scope of protection of the present invention.

Claims

1. A method for calculating nanoscale chemical heterogeneity of solid surfaces, characterized in that, include: A calculation model for the interaction potential energy between a colloid and a solid surface is established, and the derivative of the calculation model for the interaction potential energy between a colloid and a solid surface with respect to the separation distance is obtained to obtain a calculation model for the interaction force between a colloid and a solid surface. The electrostatic interaction potential energy between the heterogeneous regions of the colloid and the solid surface is introduced into the interaction potential energy calculation model between the colloid and the solid surface. A corrected calculation model of the interaction potential energy between the colloid and the solid surface considering the nanoscale chemical heterogeneity is established. Then, the corrected calculation model of the interaction potential energy between the colloid and the solid surface is differentiated with respect to the separation distance to obtain a corrected calculation model of the interaction force between the colloid and the solid surface. Based on the calculation model of the interaction force between the colloid and the solid surface and the modified calculation model of the interaction force between the colloid and the solid surface, a calculation model of the electrostatic interaction force between the colloid and the heterogeneous region of the solid surface is established. Based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface, the nanoscale chemical heterogeneity distribution function of the solid surface is obtained. Based on the distribution function of nanoscale chemical heterogeneity of the solid surface, the parameters of nanoscale chemical heterogeneity of the solid surface are determined, wherein the parameters of nanoscale chemical heterogeneity of the solid surface include: the area and equivalent circle radius of the chemical heterogeneous region of the solid surface, and the Zeta potential of the chemical heterogeneous region of the solid surface.

2. The method for calculating the nanoscale chemical heterogeneity of solid surfaces according to claim 1, characterized in that, The calculation model for the electrostatic interaction force between the colloid and the heterogeneous region of the solid surface is as follows: F HEDL =F HXDLVO -F XDLVO -f i F EDL Among them, F HEDL F represents the electrostatic interaction force between the colloid and the heterogeneous regions of the solid surface. XDLVO F is the interaction force between the colloid and the solid surface. HXDLVO To correct the interaction force between the colloid and the solid surface, f i F represents the proportion of the area occupied by chemically heterogeneous regions in the interaction region between the colloid and the solid surface. EDL It is the electrostatic interaction force of the double electric layer.

3. The method for calculating the nanoscale chemical heterogeneity of solid surfaces according to claim 2, characterized in that, The method for obtaining the nanoscale chemical heterogeneity distribution function of the solid surface based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface specifically includes: Based on the calculation model of the interaction force between the colloid and the solid surface, the profile curve of the interaction force between the colloid and the solid surface is obtained, and then the primary minimum value F in the profile curve of the interaction force between the colloid and the solid surface is determined. XDLVO (h1); The actual adhesion force measurement data between the colloid and the solid surface F ad The value F was determined to be the primary minimum in the modified profile of the interaction force between the colloid and the solid surface. HXDLVO (h1); The actual adhesion force measurement data between the colloid and the solid surface F ad and the primary minimum F in the profile curve of the interaction force between the colloid and the solid surface. XDLVO (h1) Substituting the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface into (h1), we get: F HEDL =F ad -F XDLVO (h1)+f i F EDL (h1) Furthermore, based on this calculation model, the distribution function of the nanoscale chemical heterogeneity of the solid surface is derived.

4. The method for calculating the nanoscale chemical heterogeneity of solid surfaces according to claim 3, characterized in that, The distribution function of the nanoscale chemical heterogeneity of the solid surface is specifically as follows: Where A, B, C, and D are parameters. D = F XDLVO (h1), f(S,ζ) represents the distribution function of chemical heterogeneity at the nanoscale on the solid surface. The area of ​​the chemically heterogeneous region on the solid surface. The zeta potential is given by e = 1.602 × 10⁻⁶. -19 C is the elementary charge, z is the valence of the symmetrical electrolyte solution, and k is the valence. B Here, ζ² is the Boltzmann constant, T is the temperature, ζ² is the Zeta potential of the solid surface, κ is the inverse Debye length, and R is the inverse Debye length. ZOI It is the radius of the interaction region between the colloid and the solid surface, r. s It is the colloidal radius, n ∞ γ is the bulk ion concentration, and γ1 is the approximate Zeta potential of the colloidal surface.

5. The method for calculating the nanoscale chemical heterogeneity of solid surfaces according to claim 4, characterized in that, The determination of the nanoscale chemical heterogeneity parameters of the solid surface based on the distribution function of the nanoscale chemical heterogeneity of the solid surface specifically includes: Based on the basic parameters of the colloidal surface, the solid surface, and the salt solution, parameters A, B, and C are calculated, and the primary minimum value F in the interaction force profile curve between the colloid and the solid surface is determined. XDLVO (h1), and thus obtain parameter D; Parameter C, and the actual adhesion force measurement data between the colloid and the solid surface F. ad And by substituting parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, the Zeta potential of the chemical heterogeneous region of the solid surface is then set. Then the area of ​​the chemically heterogeneous region on the solid surface can be calculated. Parameter C, and the actual adhesion force measurement data between the colloid and the solid surface F. ad And substitute parameter D into the nanoscale chemical heterogeneity distribution function of the solid surface, and then set the area of ​​the chemical heterogeneous region on the solid surface. Given a known quantity, the Zeta potential of the chemically heterogeneous region on the solid surface can then be calculated.

6. The method for calculating nanoscale chemical heterogeneity of solid surfaces according to claim 1, characterized in that, The calculation model for the interaction potential energy between the colloid and the solid surface includes: van der Waals potential energy, double-layer electrostatic interaction potential energy, Born potential energy, and hydration potential energy. The calculation model for the interaction potential energy correction between the colloid and the solid surface includes: van der Waals potential energy, double-layer electrostatic interaction potential energy, double-layer potential energy between the colloid and the chemically heterogeneous region, Born potential energy, and hydration potential energy.

7. A computational device for nanoscale chemical heterogeneity of solid surfaces, characterized in that, include: The interaction force calculation model establishment unit is used to establish an interaction potential energy calculation model between the colloid and the solid surface, and to differentiate the interaction potential energy calculation model between the colloid and the solid surface with respect to the separation distance to obtain the interaction force calculation model between the colloid and the solid surface. The interaction force correction calculation model establishment unit is used to introduce the electrostatic interaction potential energy between the heterogeneous regions of the colloid and the solid surface into the interaction potential energy calculation model between the colloid and the solid surface, establish the interaction potential energy correction calculation model between the colloid and the solid surface considering the nanoscale chemical heterogeneity, and then differentiate the interaction potential energy correction calculation model between the colloid and the solid surface with respect to the separation distance to obtain the interaction force correction calculation model between the colloid and the solid surface. The electrostatic interaction force calculation model establishment unit is used to establish an electrostatic interaction force calculation model between the heterogeneous regions of the colloid and the solid surface based on the interaction force calculation model between the colloid and the solid surface and the modified interaction force calculation model between the colloid and the solid surface. The distribution function determination unit is used to obtain the nanoscale chemical heterogeneity distribution function of the solid surface based on the electrostatic interaction force calculation model between the colloid and the heterogeneous region of the solid surface and the actual adhesion force measurement data between the colloid and the solid surface. A solid surface nanoscale chemical heterogeneity determination unit is used to determine solid surface nanoscale chemical heterogeneity parameters based on the solid surface nanoscale chemical heterogeneity distribution function, wherein the solid surface nanoscale chemical heterogeneity parameters include: the area and equivalent circle radius of the solid surface chemical heterogeneity region and the Zeta potential of the solid surface chemical heterogeneity region.

8. A computer 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 computer program, it implements the steps of the method according to any one of claims 1 to 6.

9. A computer-readable storage medium having a computer program / instructions stored thereon, characterized in that, When the computer program / instructions are executed by the processor, they implement the steps of the method according to any one of claims 1 to 6.

10. A computer program product comprising a computer program / instructions, characterized in that, When the computer program / instructions are executed by the processor, they implement the steps of the method according to any one of claims 1 to 6.

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