Method for molecular dynamics evaluation of electrostatic forces between emulsifier molecules and calcium carbonate surfaces

Abstract

The application provides a method for evaluating electrostatic force between emulsifier molecules and calcium carbonate surface by molecular dynamics, comprising the following steps: establishing a ternary model of emulsifier, water molecules and calcium carbonate by using a molecular simulation software; selecting appropriate force field and potential function to describe the interaction between emulsifier molecules and calcium carbonate; performing system energy minimization processing and dynamics calculation on the ternary model to obtain a system model of emulsifier solution and calcium carbonate; obtaining electrostatic potential energy between emulsifier molecules and calcium carbonate according to the system model, calculating the interfacial energy of electrostatic force between emulsifier molecules and calcium carbonate surface; and evaluating the adsorption effect of electrostatic force between emulsifier molecules and calcium carbonate. The application can improve the technical problems of low calculation accuracy, single influencing factor and high calculation cost of electrostatic force between emulsifier molecules and calcium carbonate surface in the prior art.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of molecular dynamics, and particularly relates to a method for evaluating electrostatic force between emulsifier molecules and calcium carbonate surface by molecular dynamics. BACKGROUND

[0002] Emulsified asphalt is a kind of road construction material which is usually used at high temperature, and is liquidized by mechanical stirring and chemical stabilization method (emulsification) to spread into water at room temperature with very low viscosity and good fluidity. The emulsified asphalt contains asphalt and emulsifier. In the process of preparing the emulsified asphalt, the emulsified asphalt and aggregate form strength through adhesion, and the electrostatic force between the emulsifier molecules and the surface of alkaline aggregate CaCO3 (calcium carbonate) is an important index affecting the adhesion of the emulsified asphalt, which is directly related to the structural strength, water stability and other main performances of the asphalt mixture, and has a great influence on the service life of the asphalt concrete pavement. Therefore, the electrostatic force needs to be evaluated.

[0003] The existing methods for evaluating the electrostatic force between the emulsifier molecules and CaCO3 include: 1. Potential calculation method: computational chemistry methods such as density functional theory (DFT) or molecular force field (MM) method can be used to calculate the potential of the emulsifier molecules and CaCO3. These methods can determine the potential of the emulsifier molecules and CaCO3 by calculating the charge distribution and molecular structure, and according to the difference of the potential, the strength of the electrostatic force can be inferred. 2. Experimental measurement method: surface analysis techniques such as atomic force microscope (AFM) or scanning electron microscope (SEM) can be used to directly observe the interaction between the emulsifier molecules and CaCO3, and measure the electrostatic force therebetween; by placing the emulsifier molecules and CaCO3 at a certain distance, the strength and nature of the interaction force therebetween can be observed.

[0004] However, the above-mentioned methods of the prior art have the following three deficiencies: 1. Low calculation accuracy: the above-mentioned methods are only suitable for evaluating the approximate value of the electrostatic force between the emulsifier molecules and CaCO3, and cannot accurately calculate the electrostatic force therebetween. 2. Single influencing factor: in actual situation, more factors need to be considered in the calculation of the electrostatic force, such as solvent medium, ion hydration, etc. 3. The process of the above-mentioned methods is complex, and the cost is high. SUMMARY

[0005] In view of the deficiencies of the prior art, the present application provides a method for evaluating the electrostatic force between emulsifier molecules and calcium carbonate surface by molecular dynamics, so as to improve the technical problems of low calculation accuracy, single influencing factor and high calculation cost of the electrostatic force between emulsifier molecules and calcium carbonate surface in the prior art.

[0006] The technical scheme adopted by the present application is as follows: in the first aspect, a method for evaluating electrostatic force between emulsifier molecules and calcium carbonate surface by molecular dynamics is provided, comprising:

[0007] A ternary model of emulsifier, water molecules and calcium carbonate is established by using a molecular simulation software;

[0008] An appropriate force field and potential function are selected to describe the interaction between the emulsifier molecules and the calcium carbonate;

[0009] The ternary model of the emulsifier, water molecules and calcium carbonate is subjected to system energy minimization processing according to the selected force field and potential function;

[0010] The ternary model after system energy minimization is subjected to dynamics calculation to obtain a system model of the emulsifier solution and the calcium carbonate;

[0011] The electrostatic potential energy between the emulsifier molecules and the calcium carbonate is obtained according to the system model of the emulsifier solution and the calcium carbonate, and the electrostatic force interfacial energy between the emulsifier molecules and the calcium carbonate surface is calculated according to the electrostatic potential energy;

[0012] The electrostatic force adsorption between the emulsifier molecules and the calcium carbonate is evaluated according to the electrostatic force interfacial energy between the emulsifier molecules and the calcium carbonate surface.

[0013] Further, the force field is COMPASS III force field.

[0014] Further, the potential function is expressed by the following formula:

[0015] U total =E valence +E cossterm +E non-bond

[0016] In the formula, U total represents the total potential energy of the molecules, E valence represents the bonding energy, E non-bond represents the non-bonding energy, E cossterm represents the coupling energy of the bonding energy and the potential energy.

[0017] Further, the ternary model of the emulsifier, water molecules and calcium carbonate is subjected to system energy minimization processing according to the selected force field and potential function, comprising: sequentially performing geometry optimization, twice annealing calculation.

[0018] Further, in the twice annealing calculation, the Smart algorithm is adopted, and the first time is NVT and the second time is NPT.

[0019] Further, when the ternary model after system energy minimization is calculated, the Smart algorithm is used to continuously calculate the dynamics twice, the first time is NVT, and the second time is NPT.

[0020] Further, the electrostatic potential energy between the emulsifier molecules and the calcium carbonate is obtained according to the system model of the emulsifier solution and the calcium carbonate, including: by analyzing the trajectory file in the emulsifier solution and the CaCO3 system model, the aggregate electrostatic potential energy of the emulsifier molecules and the CaCO3, the emulsifier electrostatic potential energy and the emulsifier-aggregate system electrostatic potential energy are obtained.

[0021] Further, the electrostatic force interfacial energy between the emulsifier molecules and the calcium carbonate surface is calculated according to the electrostatic potential energy, and the specific calculation formula is as follows:

[0022] ΔE = (E Agg +E Emul )-E total

[0023] In the formula: E Agg represents the aggregate electrostatic potential energy; E Emul represents the emulsifier electrostatic potential energy; E total represents the emulsifier-aggregate system electrostatic potential energy.

[0024] Further, the electrostatic force adsorption between the emulsifier molecules and the calcium carbonate is evaluated according to the electrostatic force interfacial energy between the emulsifier molecules and the calcium carbonate surface, including: when the electrostatic force interfacial energy ΔE>0, the greater the electrostatic force adsorption between the two is; ΔE≤0, no adsorption occurs.

[0025] Secondly, an electronic device is provided, characterized in that comprising:

[0026] One or more processors;

[0027] Storage device for storing one or more programs;

[0028] When one or more programs are executed by the one or more processors, the one or more processors implement the evaluation method provided by the first aspect of the claim.

[0029] From the above technical solution, the beneficial technical effects of the present application are as follows:

[0030] The evaluation method can effectively quantitatively evaluate the electrostatic force between the emulsifier molecules and CaCO3. Compared with the traditional method, the method has advantages including atomic resolution, dynamic performance, parameter flexibility and adjustability, and providing detailed physical and chemical information. These information can be used to analyze the strength, direction, relative contribution, etc. of the electrostatic force, and provide important clues for understanding the mechanism of the interaction between the emulsifier molecules and CaCO3. BRIEF DESCRIPTION OF DRAWINGS

[0031] In order to more clearly illustrate the specific embodiments of the present application or the technical solutions in the prior art, the drawings required to be used in the specific embodiments or prior art description will be briefly introduced below. In all the drawings, similar elements or parts are generally identified by similar reference numerals. In the drawings, each element or part is not necessarily drawn according to the actual proportion.

[0032] Figure 1 A method flowchart of an embodiment of the present application;

[0033] Figure 2 A trajectory file diagram of an embodiment of the present application;

[0034] Figure 3 A sodium dodecyl diphenyl ether disulfonate electrostatic potential distribution diagram of an embodiment of the present application;

[0035] Figure 4 A sodium dodecyl benzene sulfonate electrostatic potential distribution diagram of an embodiment of the present application;

[0036] Figure 5 A sodium dodecyl sulfonate electrostatic potential distribution diagram of an embodiment of the present application;

[0037] Figure 6 A CaCO3 model electrostatic potential distribution diagram of an embodiment of the present application. DETAILED DESCRIPTION

[0038] The embodiments of the technical solutions of the present application will be described in detail below with reference to the drawings. The following embodiments are only used to more clearly illustrate the technical solutions of the present application, and therefore only serve as examples, and cannot limit the protection scope of the present application.

[0039] It should be noted that, unless otherwise specified, the technical terms or scientific terms used in the present application should be understood as the usual meaning understood by the skilled person in the field to which the present application belongs.

[0040] EMBODIMENT

[0041] The present embodiment provides a molecular dynamics evaluation method for the electrostatic force between emulsifier molecules and the surface of calcium carbonate, as shown in Figure 1 The method comprises the following steps:

[0042] S1, using molecular simulation software to establish a ternary model of emulsifier, water molecules and calcium carbonate

[0043] Using molecular simulation software, an emulsifier molecule model, a water molecule model (TIP3P), and a CaCO3 model are established, respectively. Then, a ternary model of emulsifier, water molecules and calcium carbonate is established according to the emulsifier molecule model, the water molecule model and the CaCO3 model. In a specific embodiment, the molecular simulation software can be selected as Materials Studio (hereinafter referred to as MS software). When establishing the ternary model, the Build module of the MS software is selected.

[0044] S2, selecting an appropriate force field and potential function to describe the interaction between the emulsifier molecules and calcium carbonate

[0045] In some embodiments, the force field can be selected as COMPASS III force field to describe the interaction between the emulsifier molecules and CaCO3.

[0046] The potential function is expressed as follows:

[0047] U total = E valence + E cossterm + E non-bond

[0048] In the formula, U total represents the total potential energy of the molecule (kJ / mol); E valence represents the bonding energy (kJ / mol); E non-bond represents the non-bonding energy (kJ / mol); E cossterm represents the coupling energy of the bonding energy and the potential energy (kJ / mol); the purpose of introducing the potential function is to solve the influence of the bond or angle torsion caused by the adjacent atoms and the structural deformation, and to improve the calculation accuracy. Among them, the expression of the bonding energy is as follows:

[0049] E valence = E bond + E angle + E torsion + E oop + E UB

[0050] In the formula, E bond represents the bond stretching energy (kJ / mol); E angle represents the bond angle bending energy (kJ / mol); E torsion represents the dihedral angle torsion energy (kJ / mol); E oop represents the inversion potential energy (kJ / mol); E UB represents the energy generated by the interaction of the atom with the surrounding environment (kJ / mol).

[0051] Non-bonding energy E non-bond It mainly occurs when two atoms do not belong to the same molecule, or the distance between two atoms belonging to the same molecular structure is greater than the chemical bond connecting them, and the expression is as follows:

[0052] E non-bond = E bdW + E Coulomb + E H-bond + E EAM

[0053] In the formula: E vdW represents the van der Waals potential (kJ / mol), including the attraction and repulsion between polar molecules; E Coulomb represents the electrostatic potential energy (kJ / mol); E H-bond represents the hydrogen bond energy (kJ / mol); E EAM represents the embedded atomic potential energy (kJ / mol).

[0054] S3, the ternary model of emulsifier, water molecules and calcium carbonate is subjected to system energy minimization processing according to the selected force field and potential function

[0055] In some embodiments, the ternary model is subjected to system energy minimization processing, specifically including: sequentially performing geometry optimization (Geometry Optimization) and twice annealing (Anneal) calculation. When performing geometry optimization, the system is NVT. When performing twice annealing calculation, the Smart algorithm is used, and the system is NVT for the first time and NPT for the second time.

[0056] S4, the ternary model after system energy minimization is subjected to dynamic calculation to obtain the system model of emulsifier solution and calcium carbonate

[0057] In some embodiments, when the ternary model after system energy minimization is subjected to dynamic (Dynamic) calculation, the Smart algorithm is used to continuously perform twice dynamic calculation, and the system is NVT for the first time and NPT for the second time; the temperature control system is nose.

[0058] The dynamic calculation can obtain the system model of emulsifier solution and CaCO3. In some embodiments, the MS software is used to obtain the system model of emulsifier solution and CaCO3 after 1000ps of Dynamic calculation; 1ps is equal to 1000 steps, and each step represents a time unit of simulation; the data corresponding to multiple time units can form a trajectory file, Figure 2The trajectory after 1000 ps calculated by Dynamic is shown. The kinetic behavior of emulsifier molecules on the surface of CaCO3, including the trajectory, velocity, acceleration, etc. of emulsifier molecules, can be analyzed. Through the analysis of these kinetic behaviors, the movement mode, energy transfer, collision and reaction process of emulsifier molecules on the surface of CaCO3 can be understood.

[0059] S5, the electrostatic potential energy between the emulsifier molecules and the calcium carbonate is obtained according to the system model of the emulsifier solution and the calcium carbonate, and the electrostatic force interfacial energy between the emulsifier molecules and the surface of the calcium carbonate is calculated according to the electrostatic potential energy

[0060] By analyzing the trajectory file in the emulsifier solution and CaCO3 system model, three kinds of electrostatic potential energy E of emulsifier molecules and CaCO3 can be obtained, which are aggregate electrostatic potential energy, emulsifier electrostatic potential energy and emulsifier-aggregate system electrostatic potential energy. In this embodiment, the aggregate is CaCO3.

[0061] In some embodiments, according to the statistical method in the prior art, the average value and the standard deviation of the electrostatic potential energy E in multiple groups of trajectory files are calculated, so as to improve the calculation accuracy and accuracy of the electrostatic potential energy E.

[0062] The electrostatic force interfacial energy ΔE between the emulsifier molecules and CaCO3 can be calculated by the electrostatic potential energy E, and the specific calculation formula is as follows:

[0063] ΔE=(E Agg +E Emul )-E total

[0064] In the formula, E Agg represents the aggregate electrostatic potential energy (kcal / mol); E Emul represents the emulsifier electrostatic potential energy (kcal / mol); and E total represents the emulsifier-aggregate system electrostatic potential energy (kcal / mol).

[0065] The molecular dynamics simulation can reveal the interaction between different molecules in the molecular system and the change of the electrostatic potential energy E. By analyzing the electrostatic potential energy between the emulsifier molecules and CaCO3, the adsorption mechanism of the emulsifier molecules on the surface of CaCO3 can be understood, so as to infer the physical and chemical properties and reaction behavior thereof.

[0066] S6, the electrostatic force adsorption between the emulsifier molecules and the calcium carbonate is evaluated according to the electrostatic force interfacial energy between the emulsifier molecules and the surface of the calcium carbonate

[0067] In a specific embodiment, when ΔE>0, the greater the ΔE, the stronger the electrostatic force adsorption between the two; and when ΔE≤0, no adsorption occurs.

[0068] The working principle is described in detail through experiments as follows:

[0069] Experiment 1: Electrostatic force interaction between anionic emulsifier and basic (CaCO3) surface

[0070] (1) System modeling: Molecular models and ternary models were established by MS software, including: sodium dodecyl diphenyl ether disulfonate (SLDED), sodium dodecyl benzene sulfonate (SDBS), sodium dodecyl sulfonate (SDSN), water molecule model (TIP3P), CaCO3 model. The emulsifier-water-CaCO3 ternary model was established by the Build module.

[0071] (2) Force field selection: COMPASSIII force field was selected to describe the interaction between emulsifier molecules and CaCO3.

[0072] (3) System energy minimization: The emulsifier-water-CaCO3 ternary model was optimized, including: Geometry Optimization optimization, Anneal annealing calculation using Smart algorithm, ensemble NPT, NVT, temperature control system nose. The optimization details are as follows:

[0073] ① Geometry Optimization optimization: force field COMPASSIII, step length 50000 steps, Smart algorithm, ensemble NVT.

[0074] ② First Anneal annealing calculation: force field COMPASSIII, time length 200 ps, Smart algorithm, ensemble NPT, execute 10 times annealing cycle.

[0075] ③ Second Anneal annealing calculation: force field COMPASSIII, time length 200 ps, Smart algorithm, ensemble NVT, execute 10 times annealing cycle.

[0076] (4) Kinetics calculation: the optimized ternary model was further calculated twice by Dynamic, using Smart algorithm, temperature control system nose, time setting 1000 ps; the first ensemble NPT, the second NVT.

[0077] After optimization and dynamic calculation, the model of dodecyl anionic emulsifier solution / CaCO3 system was obtained.

[0078] (5) By analyzing the trajectory file, the electrostatic potential energy E between the emulsifier molecule and CaCO3 is obtained, and the electrostatic potential distribution of sodium dodecyldiphenyl ether disulfonate (SLDED), sodium dodecylbenzenesulfonate (SDBS), sodium dodecylsulfonate (SDSN), and CaCO3 model is shown in Figs. Figure 3 、 4 5, 6. Then the electrostatic interfacial energy ΔE between the emulsifier molecule and CaCO3 is calculated; when ΔE > 0, the greater the electrostatic adsorption between them is; when ΔE ≤ 0, no adsorption occurs. The calculation results are shown in the table:

[0079] Table 1 Electrostatic energy (kcal / mol) of dodecyl anion emulsifier solution / CaCO3 system

[0080] E total ]]> E Emull ]]> E Agg ]]> ΔE SDBS -289910.346 -21237.626 -266993.589 1679.131 SDSN -294370.268 -25967.268 -266992.589 1410.411 SLDED -291244.266 -22385.234 -266991.589 1867.443

[0081] Experiment two, electrostatic force interaction between cationic emulsifier and alkaline (CaCO3) surface

[0082] (1) System modeling: molecular models and ternary models are established by MS software, including: dodecyltrimethylammonium chloride (C 12 TAC), tetradecyltrimethylammonium chloride (C 14 TAC), hexadecyltrimethylammonium chloride (C 16 TAC), water molecule model (TIP3P), CaCO3 model. The emulsifier-water-CaCO3 ternary model is established by the Build module.

[0083] (2) Force field selection: COMPASSIII force field is selected to describe the interaction between the emulsifier molecule and CaCO3.

[0084] (3) System energy minimization: the emulsifier-water-CaCO3 ternary model is optimized, including: Geometry Optimization optimization, Anneal annealing calculation using Smart algorithm, ensemble NPT, NVT, and temperature control system nose. The optimization details are as follows:

[0085] ① Geometry Optimization optimization: force field COMPASSIII, step length 50000 steps, Smart algorithm, ensemble NVT.

[0086] ② Anneal annealing calculation: force field COMPASSIII, time length 200 ps, Smart algorithm, ensemble NPT, execute 10 annealing cycles.

[0087] ③Anneal annealing calculation: force field COMPASSIII, time length 200ps, smart algorithm, ensemble NVT, 10 annealing cycles.

[0088] (4) Kinetic calculation: continue to perform two Dynamic calculations on the system, using the Smart algorithm, the ensemble is NPT, the temperature control system is nose, and the time is set to 1000ps; the first ensemble is NPT, and the second is NVT.

[0089] After optimization and kinetic calculation, the cationic emulsifier solution / CaCO3 system model is obtained.

[0090] (5) By analyzing the trajectory file to obtain the electrostatic potential energy E between the emulsifier molecules and CaCO3, and then calculating the electrostatic interfacial energy ΔE between the emulsifier molecules and CaCO3; when ΔE>0, the greater the electrostatic adsorption between the two is stronger; when ΔE≤0, no adsorption occurs. The calculation results are shown in the table:

[0091] Table 2 Electrostatic energy of alkyl amine cationic emulsifier solution / CaCO3 system (kcal / mol)

[0092] E total ]]> E Emul ]]> E Agg ]]> ΔE SDBS -309910.346 -39237.626 -266993.589 3679.131 SDSN -314370.268 -41967.268 -266992.589 5410.411 SLDED -291244.266 -23085.234 -266991.589 1167.443

[0093] The technical scheme of the above embodiment provides a molecular dynamics evaluation method for the electrostatic force between emulsifier molecules and calcium carbonate surface. The electrostatic force between emulsifier molecules and calcium carbonate surface can be calculated more accurately by molecular simulation software. The software is used for simulation calculation, and physical and chemical experiments are not needed, and the calculation cost is low.

[0094] The above evaluation method can provide detailed information at the atomic level, so that the specific interaction mode between emulsifier molecules and CaCO3 can be studied. This high-resolution perspective can reveal the local structure, charge distribution, bond length and bond angle between emulsifier molecules and CaCO3, which helps to understand the nature of electrostatic interaction.

[0095] Through simulation, the motion, conformation change and interaction strength change of emulsifier molecules and CaCO3 can be observed, and the evolution of electrostatic force with time and the dynamic behavior of the system can be studied and analyzed. The simulation results are optimized by adjusting the parameters of the model, charge distribution, force field parameters, etc. Different systems and problems are studied to improve the accuracy and reliability of the simulation. Molecular dynamics simulation can provide a large amount of physical and chemical information such as energy, force, displacement, structural parameters, etc. These information can be used to analyze the strength, direction and relative contribution of electrostatic force, and provide important clues for understanding the mechanism of interaction between emulsifier molecules and CaCO3.

[0096] The molecular dynamics evaluation method described in the embodiments can be realized by a general computing device, and each step can be concentrated on a single computing device or distributed on a network composed of multiple computing devices. Alternatively, each step can be realized by program code executable by a computing device, so that each step can be stored in a computer storage medium (ROM / RAM, a magnetic disk, an optical disk) and executed by a computing device. In some cases, the steps shown or described herein can be executed in a different order, or each step can be made into an individual integrated circuit module, or multiple modules or steps can be made into a single integrated circuit module. Therefore, the present application is not limited to any specific combination of hardware and software.

[0097] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present application, and are not limited thereto. Although the present application has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that the technical solutions described in the foregoing embodiments can still be modified, or some or all of the technical features can be replaced by equivalents. The modification or replacement does not change the essence of the corresponding technical solution, and should be covered in the scope of the claims and the specification of the present application.

Claims

1. A molecular dynamics evaluation method for the electrostatic force between emulsifier molecules and the surface of calcium carbonate, characterized in that, include: A ternary model of emulsifier, water molecules, and calcium carbonate was created using molecular simulation software. Choose an appropriate force field and potential function to describe the interaction between emulsifier molecules and calcium carbonate; The system energy is minimized for the ternary model of emulsifier, water molecules and calcium carbonate based on the selected force field and potential function; Kinetic calculations were performed on the ternary model after minimizing the system energy to obtain the system model of emulsifier solution and calcium carbonate; Based on the system model of emulsifier solution and calcium carbonate, the electrostatic potential energy between emulsifier molecules and calcium carbonate is obtained. The electrostatic interfacial energy between emulsifier molecules and the calcium carbonate surface is then calculated based on this electrostatic potential energy. The specific calculation formula is as follows: In the formula: This represents the electrostatic potential energy of the aggregate; This represents the electrostatic potential energy of the emulsifier; This represents the electrostatic potential energy of the emulsifier-aggregate system. The electrostatic adsorption between emulsifier molecules and calcium carbonate is evaluated based on the interfacial electrostatic force between the emulsifier molecules and the calcium carbonate surface.

2. The evaluation method according to claim 1, characterized in that, The force field is the COMPASSIII force field.

3. The evaluation method according to claim 1, characterized in that, The potential function is expressed by the following formula: In the formula: This represents the total molecular potential energy. Indicates bonding energy. Indicates nonbonded energy. It represents the coupling energy between the bonding energy and the potential energy.

4. The evaluation method according to claim 1, characterized in that, The ternary model of emulsifier, water molecules, and calcium carbonate is subjected to system energy minimization based on the selected force field and potential function, including sequential geometric optimization and two annealing calculations.

5. The evaluation method according to claim 4, characterized in that, The Smart algorithm was used for the two annealing calculations, with NVT for the first ensemble and NPT for the second.

6. The evaluation method according to claim 1, characterized in that, When performing dynamic calculations on the ternary model after minimizing system energy, the Smart algorithm is used to perform two consecutive dynamic calculations: the first calculation is NVT and the second is NPT; the temperature control system is nose.

7. The evaluation method according to claim 1, characterized in that, The electrostatic potential energy between emulsifier molecules and calcium carbonate is derived based on the system model of emulsifier solution and calcium carbonate, including: obtaining the electrostatic potential energy of emulsifier molecules and CaCO3 aggregates, the electrostatic potential energy of emulsifier, and the electrostatic potential energy of emulsifier-aggregate system by analyzing the trajectory file in the emulsifier solution and CaCO3 system model.

8. The evaluation method according to claim 1, characterized in that, The electrostatic adsorption between emulsifier molecules and calcium carbonate is evaluated based on the electrostatic interfacial energy between the emulsifier molecules and the calcium carbonate surface, including: when the electrostatic interfacial energy... hour, The larger the size, the stronger the electrostatic attraction between the two. At that time, no adsorption occurs.

9. An electronic device, characterized in that, include: One or more processors; Storage device for storing one or more programs; When the one or more programs are executed by the one or more processors, the one or more processors implement the evaluation method according to any one of claims 1-8.

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