A method and device for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation

Abstract

The present invention provides a method and device for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation, relating to the technical field of data processing. The method includes: performing kinetic simulation on the warm mix rubber asphalt analysis model to obtain performance parameters; the performance parameters at least include a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameter, binding energy, and glass transition temperature; determining a normalization matrix based on the performance parameters; using the normalization matrix to calculate a first weight coefficient of the solubility parameter, a second weight coefficient of the binding energy, and a third weight coefficient of the glass transition temperature; determining the compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient. The present invention can comprehensively reveal the compatibility mechanism of warm mix rubber asphalt from the molecular scale, make the compatibility evaluation result immune to the influence of external environmental factors, and improve the accuracy of the compatibility evaluation result.

Description

Technical Field

[0001] Embodiments of the present invention relate to the technical field of data processing. More specifically, embodiments of the present invention relate to a method and device for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation. Background Art

[0002] With the rapid development of highway construction, asphalt, as the main pavement paving material, its performance directly affects the service life of the pavement and driving safety. Traditional asphalt is prone to pavement damage under extreme climate conditions due to its low high-temperature stability and poor low-temperature crack resistance. To solve this problem, researchers have improved the performance of asphalt by adding rubber powder and hot mix additives to form hot mix rubber asphalt. The addition of rubber powder can not only enhance the flexibility and crack resistance of asphalt, but also effectively improve its performance under low-temperature and thermal cycling conditions, with significant environmental and economic benefits. However, traditional hot mix rubber asphalt needs to be constructed at high temperatures, which not only consumes a large amount of energy, but also generates harmful gases, causing environmental pollution. To solve these problems, the warm mix rubber asphalt technology has emerged. As a new type of modified material, warm mix rubber asphalt has been widely used in road construction to improve the crack resistance, fatigue resistance and anti-aging performance of asphalt.

[0003] Since the compatibility of warm mix rubber asphalt obtained using different warm mix additives is different, it is necessary to evaluate the compatibility of the produced warm mix rubber asphalt. The existing evaluation of the compatibility of warm mix rubber asphalt mainly relies on traditional test methods, such as physical property tests and mechanical property tests. These test methods have long experimental times, high costs, and it is difficult to fully control the test conditions. It can be seen that the compatibility evaluation results are greatly affected by external environmental factors, resulting in low accuracy of the compatibility evaluation results. Summary of the Invention

[0004] In this context, embodiments of the present invention are expected to provide a method and device for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation.

[0005] In the first aspect of the embodiments of the present invention, a method for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation is provided, including:

[0006] Constructing a warm mix rubber asphalt molecular model; wherein, the warm mix rubber asphalt molecular model is constructed based on a rubber powder molecular model and a warm mix additive molecular model;

[0007] Performing kinetic simulation on the warm mix rubber asphalt analysis model to obtain performance parameters of the warm mix rubber asphalt; wherein, the performance parameters at least include a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameter, binding energy and glass transition temperature;

[0008] Determine a normalization matrix based on the performance parameters; wherein, the normalization matrix is a 3×3 matrix; each row and each column of the normalization matrix corresponds to a sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different;

[0009] Calculate the first weight coefficient of the solubility parameter, the second weight coefficient of the binding energy, and the third weight coefficient of the glass transition temperature by using the normalization matrix;

[0010] Determine the compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient.

[0011] In an embodiment of this implementation manner, the construction of the warm mix rubber asphalt molecular model includes:

[0012] Construct an initial warm mix rubber asphalt molecular model;

[0013] Obtain the simulated density and radial distribution function of the initial warm mix rubber asphalt molecular model;

[0014] Calculate the simulated error ratio by using the simulated density and a pre-determined standard density;

[0015] Determine the simulated peak value of the radial distribution function;

[0016] In the case where the simulated error ratio is greater than a preset error ratio or the simulated peak value is less than a preset peak value, repeatedly execute the following steps:

[0017] Adjust the initial warm mix rubber asphalt molecular model to obtain an adjusted warm mix rubber asphalt molecular model; and obtain the simulated density and radial distribution function of the adjusted warm mix rubber asphalt molecular model; and calculate the simulated error ratio by using the simulated density and a pre-determined standard density; and determine the simulated peak value of the radial distribution function;

[0018] Until the simulated error ratio is less than or equal to the preset error ratio and the simulated peak value is greater than or equal to the preset peak value, determine the adjusted warm mix rubber asphalt molecular model as the final warm mix rubber asphalt molecular model.

[0019] In an embodiment of this implementation manner, the kinetic simulation of the warm mix rubber asphalt analysis model to obtain the performance parameters of the warm mix rubber asphalt includes:

[0020] Obtain the intermolecular cohesive energy and molar volume of the warm mix rubber asphalt from the warm mix rubber asphalt analysis model;

[0021] Using the intermolecular cohesive energy and the molar volume, the solubility parameter of the warm mix rubber asphalt is calculated;

[0022] Performing kinetic simulation on the analysis model of the warm mix rubber asphalt to obtain the binding energy and the glass transition temperature of the warm mix rubber asphalt;

[0023] Determining the solubility parameter, the binding energy, and the glass transition temperature as the performance parameters of the warm mix rubber asphalt.

[0024] In an embodiment of this implementation manner, the performing kinetic simulation on the analysis model of the warm mix rubber asphalt to obtain the binding energy and the glass transition temperature of the warm mix rubber asphalt includes:

[0025] Obtaining the total binding energy, the total rubber energy, the total asphalt energy, and the material density of the warm mix rubber asphalt from the analysis model of the warm mix rubber asphalt;

[0026] Using the total binding energy, the total rubber energy, and the total asphalt energy, calculating the binding energy of the warm mix rubber asphalt;

[0027] Using the material density to calculate the glass transition temperature of the warm mix rubber asphalt.

[0028] In an embodiment of this implementation manner, the determining the normalization matrix based on the performance parameters includes:

[0029] Obtaining a judgment matrix preset to match the performance parameters; wherein, the judgment matrix is a 3×3 matrix; each row and each column of the judgment matrix corresponds to a sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different;

[0030] Performing a conversion operation on each judgment element in the judgment matrix in sequence until the conversion of the last judgment element in the judgment matrix is completed, obtaining a normalization matrix; wherein, the sum of all elements in each column of the normalization matrix is 1;

[0031] And, the conversion operation includes the following steps:

[0032] Determining the target row and the target column where a target judgment element is located in the judgment matrix;

[0033] Calculating the sum of all judgment elements in the target column in the judgment matrix to obtain a target sum;

[0034] Calculating the ratio of the target judgment element to the target sum;

[0035] Determine the ratio as the normalized element located in the target row and the target column of the normalization matrix.

[0036] In one embodiment of the present embodiment, the use of the normalization matrix to calculate the first weight coefficient of the solubility parameter, the second weight coefficient of the binding energy, and the third weight coefficient of the glass transition temperature includes:

[0037] Calculate the average value of all elements in each row of the normalization matrix;

[0038] Determine the average value of the current row in the normalization matrix corresponding to the solubility parameter as the first weight coefficient of the solubility parameter;

[0039] Determine the average value of the current row in the normalization matrix corresponding to the binding energy as the second weight coefficient of the binding energy;

[0040] Determine the average value of the current row in the normalization matrix corresponding to the glass transition temperature as the third weight coefficient of the glass transition temperature; wherein, the sum of the first weight coefficient, the second weight coefficient, and the third weight coefficient is 1.

[0041] In one embodiment of the present embodiment, the determination of the compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient includes:

[0042] Standardize the solubility parameter, the binding energy, and the glass transition temperature to obtain a standardized solubility parameter, a standardized binding energy, and a standardized glass transition temperature;

[0043] Based on the standardized solubility parameter, the first weight coefficient, the standardized binding energy, the second weight coefficient, the standardized glass transition temperature, and the third weight coefficient, calculate the compatibility parameter of the warm mix rubber asphalt;

[0044] Determine the compatibility level corresponding to the compatibility parameter as the compatibility evaluation result of the warm mix rubber asphalt.

[0045] In one embodiment of the present embodiment, the standardization of the solubility parameter, the binding energy, and the glass transition temperature to obtain a standardized solubility parameter, a standardized binding energy, and a standardized glass transition temperature includes:

[0046] Obtain a pre-determined minimum solubility parameter, maximum solubility parameter, minimum binding energy, maximum binding energy, minimum glass transition temperature, and maximum glass transition temperature;

[0047] Use the solubility parameter, the minimum solubility parameter, and the maximum solubility parameter to calculate a standardized solubility parameter;

[0048] Use the binding energy, the minimum binding energy, and the maximum binding energy to calculate a standardized binding energy;

[0049] Use the glass transition temperature, the minimum glass transition temperature, and the maximum glass transition temperature to calculate a standardized glass transition temperature.

[0050] In an embodiment of the present embodiment, the calculation formula for the compatibility parameter of the warm mix rubber asphalt is:

[0051] S = W δ ·δ W +W G ·G w +W Tg ·Tg W

[0052] wherein, S represents the compatibility parameter, W δ is the first weight coefficient, W G is the second weight coefficient, W Tg is the third weight coefficient, δ W is the standardized solubility parameter, G W is the standardized binding energy, Tg W is the standardized glass transition temperature.

[0053] In the second aspect of the embodiment of the present invention, a warm mix rubber asphalt compatibility evaluation device based on molecular simulation is provided, including:

[0054] A construction unit for constructing a warm mix rubber asphalt molecular model; wherein, the warm mix rubber asphalt molecular model is constructed based on a rubber powder molecular model and a warm mix agent molecular model;

[0055] A simulation unit for performing kinetic simulation on the warm mix rubber asphalt analysis model to obtain performance parameters of the warm mix rubber asphalt; wherein, the performance parameters at least include a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameter, binding energy, and glass transition temperature;

[0056] A first determination unit, configured to determine a normalization matrix based on the performance parameters; wherein, the normalization matrix is a 3×3 matrix; each row and each column of the normalization matrix corresponds to a sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different;

[0057] A calculation unit, configured to calculate a first weight coefficient of the solubility parameter, a second weight coefficient of the binding energy, and a third weight coefficient of the glass transition temperature by using the normalization matrix;

[0058] A second determination unit, configured to determine a compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient.

[0059] In a third aspect of the embodiments of the present invention, a computing device is provided, which includes: at least one processor, a memory, and an input / output unit; wherein, the memory is used to store a computer program, and the processor is used to call the computer program stored in the memory to execute the method according to any one of the first aspect.

[0060] In a fourth aspect of the embodiments of the present invention, a computer-readable storage medium is provided, which includes instructions that, when running on a computer, cause the computer to execute the method according to any one of the first aspect.

[0061] In a fifth aspect of the embodiments of the present invention, a computer program product is provided, including a computer program that, when executed by a processor, implements the method according to any one of the first aspect.

[0062] According to the method and device for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation in the embodiments of the present invention, a structurally stable and energy-minimal molecular model of warm mix rubber asphalt for molecular dynamics simulation calculation can be constructed. Furthermore, performance parameters such as the solubility parameter, binding energy, and glass transition temperature of warm mix rubber asphalt can be simulated and calculated, and the obtained performance parameters can be used to evaluate the compatibility between various warm mix agent-rubber-asphalt molecules in warm mix rubber asphalt; and based on the above three parameters, the influence proportion of the three parameters on the compatibility evaluation of warm mix rubber asphalt is determined; thereby establishing a weighted characterization method for evaluating warm mix rubber asphalt, which is applicable to evaluating the compatibility between various warm mix agent-rubber-asphalt molecules in warm mix rubber asphalt, comprehensively revealing the compatibility mechanism of warm mix rubber asphalt at the molecular scale, making the compatibility evaluation result immune to external environmental factors, and improving the accuracy of the compatibility evaluation result. Description of the Drawings

[0063] By reading the following detailed description with reference to the accompanying drawings, the above and other objects, features, and advantages of the exemplary embodiments of the present invention will become readily understandable. In the drawings, several embodiments of the present invention are shown in an exemplary but not restrictive manner, wherein:

[0064] Figure 1 FIG. is a schematic flow chart of a method for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation provided by an embodiment of the present invention;

[0065] Figure 2 FIG. is a schematic diagram of a molecular model of rubber powder provided by an embodiment of the present invention;

[0066] Figure 3 FIG. is a schematic diagram of molecular models of two types of warm mix agents provided by an embodiment of the present invention;

[0067] Figure 4 FIG. is a schematic diagram of a molecular model of SDYK type warm mix rubber asphalt provided by an embodiment of the present invention;

[0068] Figure 5 FIG. is a schematic diagram of a molecular model of EM type warm mix rubber asphalt provided by an embodiment of the present invention;

[0069] Figure 6 FIG. is a schematic diagram of simulating the internal energy stability of warm mix rubber asphalt provided by an embodiment of the present invention;

[0070] Figure 7 FIG. is a schematic diagram of the density change of SDYK type warm mix rubber asphalt and EM type warm mix rubber asphalt provided by an embodiment of the present invention;

[0071] Figure 8 FIG. is a schematic diagram for verifying the radial distribution function of warm mix rubber asphalt provided by an embodiment of the present invention;

[0072] Figure 9 FIG. is a schematic diagram of the difference in solubility between SDYK type warm mix rubber asphalt and EM type warm mix rubber asphalt provided by an embodiment of the present invention;

[0073] Figure 10 FIG. is a schematic diagram of the relationship between the binding energy and temperature of ordinary rubber asphalt, SDYK type warm mix rubber asphalt, and EM type warm mix rubber asphalt provided by an embodiment of the present invention;

[0074] Figure 11 FIG. is a schematic diagram of the relationship between the specific volume and temperature of ordinary rubber asphalt and EM type warm mix rubber asphalt provided by an embodiment of the present invention;

[0075] Figure 12 FIG. is a schematic diagram of the relationship between the specific volume and temperature of ordinary rubber asphalt and SDYK type warm mix rubber asphalt provided by an embodiment of the present invention;

[0076] Figure 13 Schematic structural diagram of an apparatus for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation provided by an embodiment of the present invention;

[0077] Figure 14 Schematic structural diagram of a medium provided by an embodiment of the present invention is schematically shown;

[0078] Figure 15 Schematic structural diagram of a computing device provided by an embodiment of the present invention is schematically shown.

[0079] In the drawings, the same or corresponding reference numerals denote the same or corresponding parts. Detailed implementation manners

[0080] The principles and spirit of the present invention will be described below with reference to several exemplary embodiments. It should be understood that these embodiments are provided only to enable those skilled in the art to better understand and then implement the present invention, and do not limit the scope of the present invention in any way. On the contrary, these embodiments are provided to make the present disclosure more thorough and complete, and to be able to fully convey the scope of the present disclosure to those skilled in the art.

[0081] Those skilled in the art know that the embodiments of the present invention can be implemented as a system, an apparatus, a device, a method, or a computer program product. Therefore, the present disclosure can be specifically implemented in the following forms, namely: complete hardware, complete software (including firmware, resident software, microcode, etc.), or a combination of hardware and software.

[0082] According to an embodiment of the present invention, a method and an apparatus for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation are proposed.

[0083] It should be noted that any number of elements in the drawings is for illustration rather than limitation, and any naming is only for distinction and does not have any limiting meaning.

[0084] The principles and spirit of the present invention will be elaborated below with reference to several representative embodiments of the present invention.

[0085] Exemplary Method

[0086] The following references Figure 1 , Figure 1 Schematic flow diagram of a method for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation provided by an embodiment of the present invention. It should be noted that the embodiments of the present invention can be applied to any applicable scenario.

[0087] Figure 1 The flow of the method for evaluating the compatibility of warm mix rubber asphalt based on molecular simulation provided by an embodiment of the present invention shown, includes:

[0088] Step S101, construct a warm mix rubber asphalt molecular model.

[0089] In the embodiment of the present invention, the warm mix rubber asphalt molecular model is constructed based on the rubber powder molecular model and the warm mix agent molecular model. The warm mix rubber asphalt molecular model, the rubber powder molecular model, and the warm mix agent molecular model can be constructed based on actual materials. The warm mix rubber asphalt molecular model can be constructed based on Panjin 90# base asphalt and adding 20% by mass of rubber powder and a warm mix agent thereto. The rubber powder is natural rubber and styrene-butadiene rubber with a ratio of 3:7, and 1% by mass of a viscosity-reducing warm mix agent EM is added thereto to prepare EM-type warm mix rubber asphalt, or 0.6% by mass of a surface-active warm mix agent SDYK is added thereto to prepare SDYK-type warm mix rubber asphalt. The chemical composition of the EM viscosity-reducing warm mix agent is mainly a saturated hydrocarbon mixture, specifically long-chain aliphatic hydrocarbons. This warm mix agent is usually a solid white powder and achieves the warm mix effect by reducing the viscosity of the asphalt; the molecular structure of the SDYK surfactant-type warm mix agent consists of two parts. One part is the hydrophilic head, usually containing polar functional groups, and the other part is the hydrophobic tail, usually composed of long-chain alkyl or aryl compounds.

[0090] In the embodiment of the present invention, the rubber powder molecular model can be constructed based on waste tires. The rubber components of waste tire rubber powder are mainly styrene-butadiene rubber and natural rubber, with a mass ratio of 3:7. Natural rubber is a homopolymer composed of natural rubber repeating units, while styrene-butadiene rubber is a random copolymer produced by the low-temperature emulsion polymerization of butadiene and styrene, where butadiene includes trans-1,4-butadiene, cis-1,4-butadiene, and 1,2-butadiene.

[0091] For example, through the three major index experiments, the penetration (0.1 mm) at 25°C, softening point (°C), and ductility at 5°C (cm) of EM-type warm mix rubber asphalt and SDYK-type warm mix rubber asphalt are measured; the density and solubility parameters of EM-type warm mix rubber asphalt and SDYK-type warm mix rubber asphalt are measured, and all test results are shown in Table 1.

[0092] Table 1 Basic test indexes

[0093]

[0094] In the embodiment of the present invention, the rubber powder molecular model can be constructed according to the data in Table 1, and according to the different chemical compositions of the warm mix agents, the warm mix agent molecular model of the viscosity-reducing warm mix agent EM and the warm mix agent molecular model of the surface-active warm mix agent SDYK can be constructed.

[0095] Please refer to Figure 2, the construction method of the rubber powder molecular model can be as follows: Styrene-butadiene rubber is polymerized into styrene-butadiene rubber single chains according to a preset ratio, and 15 natural rubber repeating units are polymerized into one natural rubber single chain. First, the structures and energies of the styrene-butadiene rubber single chain and the natural rubber single chain are optimized respectively, and then a rubber powder molecular group model is constructed according to the ratio of 3:7 of the styrene-butadiene rubber single chain to the natural rubber single chain.

[0096] Please refer to Figure 3 , Figure 3 is a schematic diagram of the warm mix agent molecular model of the viscosity-reducing warm mix agent EM and the warm mix agent molecular model of the surface-active warm mix agent SDYK provided by an embodiment of the present invention; among them, the EM warm mix agent molecule is an aliphatic hydrocarbon, and based on the FTIR and AFM test data of the research group, an EM representative molecular model is constructed; the SDYK warm mix agent molecule uses a long-chain aliphatic imidazoline, and based on the representative molecule of the surface-active warm mix agent, a SDYK warm mix agent molecular model is constructed.

[0097] Please refer to Figure 4 and Figure 5 , the construction methods of the SDYK-type warm mix rubber asphalt molecular model and the EM-type warm mix rubber asphalt molecular model can be as follows: Based on the gel permeation chromatography (GPC) test, the contents of the four components of 90# base asphalt are measured and simulated, and the final contents of the four components are shown in Table 2;

[0098] Table 2 Contents of four components

[0099]

[0100] According to the ratio designed in the experiment, the rubber powder content is 20% of the mass of the base asphalt, the content of the viscosity-reducing warm mix agent EM is 1%, and the content of the surface-active warm mix agent SDYK is 0.6%. These molecular information are placed into a 3D periodic cubic box with an initial density of 1.0 g / cm3, assembled according to the ratio of each molecule, and using the construction tools provided by the software, manually adjust the distance and angle between molecules to ensure that the geometric structure of the model conforms to the actual physical conditions. The added quantities are shown in Table 3, and the SDYK-type warm mix rubber asphalt molecular model and the EM-type warm mix rubber asphalt molecular model are obtained.

[0101] Table 3 Added quantities of various molecules

[0102]

[0103] As an optional implementation manner, the method for constructing the warm mix rubber asphalt molecular model in step S101 may include:

[0104] Construct an initial warm mix rubber asphalt molecular model;

[0105] Obtain the simulated density and radial distribution function of the initial warm mix rubber asphalt molecular model;

[0106] Using the simulated density and the predetermined standard density, calculate the simulated error ratio.

[0107] Determine the simulated peak value of the radial distribution function.

[0108] In the case where the simulated error ratio is greater than the preset error ratio or the simulated peak value is less than the preset peak value, repeat the following steps:

[0109] Adjust the initial warm mix rubber asphalt molecular model to obtain an adjusted warm mix rubber asphalt molecular model; and obtain the simulated density and the radial distribution function of the adjusted warm mix rubber asphalt molecular model; and use the simulated density and the predetermined standard density to calculate the simulated error ratio; and determine the simulated peak value of the radial distribution function.

[0110] Until the simulated error ratio is less than or equal to the preset error ratio and the simulated peak value is greater than or equal to the preset peak value, determine the adjusted warm mix rubber asphalt molecular model as the final warm mix rubber asphalt molecular model.

[0111] Among them, implementing this implementation method, by continuously iteratively adjusting the initial model and evaluating the accuracy of the model based on the error ratio between the simulated density and the standard density and the simulated peak value of the radial distribution function, it can be ensured that the finally obtained warm mix rubber asphalt molecular model not only meets the expected density standard but also has reasonable distribution characteristics in terms of molecular structure. This method effectively improves the construction accuracy of the molecular model and provides a more reliable model basis for subsequent material property analysis and application research.

[0112] In the embodiments of the present invention, the constructed initial warm mix rubber asphalt molecular model can be verified for accuracy to make the warm mix rubber asphalt molecular model closer to the actual warm mix rubber asphalt. The accuracy verification is carried out by calculating the energy, density, and molecular order degree (i.e., the radial distribution function g(r)) of the warm mix rubber asphalt molecular model. Simulate the energy stability within the warm mix rubber asphalt molecules; the simulated density is required to have an error not greater than 5% from the actual measured density (equivalent to a preset error ratio of 5%, that is, the simulated error ratio cannot be greater than 5%); the simulated molecular order degree is obtained from the output image, and it is reasonable to show short-range order and long-range disorder.

[0113] For example, under the conditions of a set temperature of room temperature 298K and a standard atmospheric pressure, calculate the energy, density, and molecular order degree of two initial warm mix rubber asphalt molecular models, and simulate the energy stability within the warm mix rubber asphalt molecules as Figure 6 shown.

[0114] The simulated density is calculated for the initial warm mix rubber asphalt molecular model, and it is required that the preset error ratio with the actual measured density shall not be greater than 5% to meet the requirement. The change of the simulated density is as shown in Figure 7 and the preset error ratio with the pre-determined standard density meets the requirement.

[0115] The radial distribution function g(r) characterizes the probability of other particles appearing at a distance r around one particle, and the calculation formula is as follows:

[0116]

[0117] In the formula: ρ is the simulated density of the model; N is the number of particles in the model; r is the distance from the centroid of the given molecule.

[0118] By calculating the radial distribution function of the warm mix rubber asphalt, the aggregation of the warm mix agent - rubber agent - asphalt can be obtained. The larger the simulated peak value of the radial distribution function (reaching the preset peak value) represents the better compatibility between the two, and through the radial distribution function inside the asphalt components, the influence of the addition of the warm mix agent on the internal structure of the asphalt can be understood. The molecular order degree is obtained from the output image, showing short-range order and long-range disorder is reasonable, as shown in Figure 8 , and after verification, the simulation results are also reasonable.

[0119] Step S102, perform kinetic simulation on the warm mix rubber asphalt analysis model to obtain the performance parameters of the warm mix rubber asphalt.

[0120] In the embodiment of the present invention, the performance parameters at least include multiple sub-performance parameters, and the sub-performance parameters include solubility parameter, binding energy, and glass transition temperature; in addition, the performance parameters can also include the test results of mechanical indexes (such as bulk modulus, shear modulus, and elastic modulus, etc.), which can evaluate the quality of the mechanical properties of the warm mix rubber asphalt.

[0121] As an optional implementation manner, the manner of step S102 for performing kinetic simulation on the warm mix rubber asphalt analysis model to obtain the performance parameters of the warm mix rubber asphalt may include:

[0122] Obtain the intermolecular cohesive energy and molar volume of the warm mix rubber asphalt from the warm mix rubber asphalt analysis model;

[0123] Use the intermolecular cohesive energy and the molar volume to calculate the solubility parameter of the warm mix rubber asphalt;

[0124] Perform kinetic simulation on the warm mix rubber asphalt analysis model to obtain the binding energy and glass transition temperature of the warm mix rubber asphalt;

[0125] Determine the solubility parameter, the binding energy, and the glass transition temperature as the performance parameters of the warm mix rubber asphalt.

[0126] Among them, in implementing this embodiment, by extracting key molecular properties from the warm mix rubber asphalt analysis model, such as the intermolecular cohesive energy and the molar volume, and then calculating the solubility parameter, this step provides an important basis for understanding the dissolution behavior of the material in the solvent. At the same time, the binding energy and the glass transition temperature are directly obtained through kinetic simulation. These parameters are crucial for evaluating the mechanical properties and thermal stability of the material. Considering the solubility parameter, the binding energy, and the glass transition temperature comprehensively as the performance parameters of the warm mix rubber asphalt not only improves the accuracy and comprehensiveness of the evaluation but also provides a scientific basis for the design, optimization, and application of the material, contributing to the technological progress and application expansion of the warm mix rubber asphalt in related fields.

[0127] In the embodiment of the present invention, the solubility parameter is used to reflect the interaction between polymers. The solubility parameter is the square root of the cohesive energy density, and its calculation formula is:

[0128]

[0129] where δ is the solubility parameter, with the unit of (J / cm 3 ) 1 / 2 ; E coh is the intermolecular cohesive energy; V is the molar volume, with the unit of cm 3 .

[0130] In this step, the difference in solubility parameters (as shown in Figure 9 ) is cited to reflect the compatibility between different substances. The smaller the difference in solubility parameters, the better the compatibility. Conversely, the compatibility is poor.

[0131] Optionally, the method of performing kinetic simulation on the warm mix rubber asphalt analysis model to obtain the binding energy and the glass transition temperature of the warm mix rubber asphalt may include:

[0132] Obtain the total binding energy, the total rubber energy, the total asphalt energy, and the material density of the warm mix rubber asphalt from the warm mix rubber asphalt analysis model;

[0133] Use the total binding energy, the total rubber energy, and the total asphalt energy to calculate the binding energy of the warm mix rubber asphalt;

[0134] Use the material density to calculate the glass transition temperature of the warm mix rubber asphalt.

[0135] Among them, when implementing this implementation method, by directly obtaining the key energy parameters (such as the total binding energy, total rubber energy, and total asphalt energy) and material density from the warm mix rubber asphalt analysis model, the errors and time-consuming processes that may be introduced in traditional experimental methods are avoided. The binding energy calculated using these parameters can accurately reflect the interaction strength between the rubber and asphalt components in the warm mix rubber asphalt, which is crucial for understanding the mechanical properties and durability of the material. At the same time, the glass transition temperature calculated from the material density provides an important basis for evaluating the thermal stability and service temperature range of the material. This method not only improves the calculation efficiency and accuracy but also promotes the in-depth development of the scientific research on warm mix rubber asphalt materials, providing strong technical support for the design, optimization, and application of the materials.

[0136] In the embodiment of the present invention, the binding energy E binding The calculation formula is:

[0137] E binding =(E ab -E a -E b )

[0138] In the formula: E ab is the total binding energy when the blend molecular system is stable; E a is the total rubber energy when the rubber reaches stability; E b is the total asphalt energy when the asphalt reaches stability.

[0139] When the binding energy is positive, it represents mutual repulsion between the two; when the binding energy is negative, it represents mutual attraction between the two. The larger the absolute value of the binding energy, the better the compatibility between the asphalt and other substances.

[0140] For example, using molecular dynamics simulation, the total energies of the rubber asphalt, EM type warm mix rubber asphalt, and SDYK type warm mix rubber asphalt molecular systems were calculated at temperatures such as 325K, 375K, 425K, 475K, 525K, and 575K, as shown in Table 4.

[0141] Table 4 Total energies of each molecular system at different temperatures

[0142]

[0143] According to the calculation, the binding energies of each asphalt molecular system are obtained, such as Figure 10The results show that the total energy of each asphalt molecular system increases with the increase of temperature, and the binding energy changes with the change of temperature. At 475K, the absolute value of the binding energy is the largest. The absolute values of the binding energies of warm mix rubber asphalt are in descending order as follows: SDYK type warm mix rubber asphalt, EM type warm mix rubber asphalt, rubber asphalt, indicating that the addition of warm mix additives improves the compatibility of rubber asphalt. Among them, the improvement effect of SDYK is better. From the results of molecular dynamics simulation, it can be seen that the addition of warm mix additives EM and SDYK increases the absolute value of the binding energy of rubber asphalt and improves the compatibility between rubber and asphalt. Compared with EM, after the addition of SDYK, the absolute value of the binding energy of rubber asphalt is larger, which indicates that the intermolecular force in the system is stronger and the molecules are not easily separated or damaged, so the system shows good compatibility or mutual solubility.

[0144] In the embodiments of the present invention, as a viscoelastic material, asphalt is sensitive to temperature changes. As the temperature changes from low to high, it will exhibit three mechanical states, namely glassy state, high elastic state and viscous flow state.

[0145] In the glassy state, the material has a relatively high modulus, deforms very little under external force, has high brittleness, and the transformation temperature is the glass transition temperature Tg.

[0146] By calculating the model at different temperatures, the relationship curves of specific volume and temperature of crumb rubber modified asphalt and warm mix crumb rubber modified asphalt are simulated (as shown in Figure 11 and Figure 12 ), and the specific specific volume calculation formula (as shown below) is used to calculate the glass transition temperature Tg.

[0147]

[0148] In the formula: V b is the specific volume, ρ is the material density, and the unit is g / cm 3 .

[0149] For example, through molecular dynamics simulation of each asphalt molecular model, the relationship curves of specific volume and temperature of rubber asphalt and warm mix rubber asphalt are obtained. The glass transition temperature Tg is calculated through the linear fitting equation Tg = a + b * x (a is the intercept of data fitting, b is the slope of the fitting), and the correlation coefficient R2 reaches more than 0.98.

[0150] The results show that the addition of warm mix additives will change the glass transition temperature of rubber modified asphalt. The SDYK type warm mix additive reduces the glass transition temperature of rubber asphalt, while the EM type warm mix additive increases the glass transition temperature of rubber asphalt.

[0151] The addition of the warm mix additive changes the glass transition temperature of the warm mix rubber asphalt and improves the compatibility between rubber and asphalt. It is inferred that the change in the glass transition temperature is attributed to the change in the compatibility among various molecules in the warm mix rubber asphalt system. Compared with the warm mix additive EM, the interaction between the warm mix additive SDYK, rubber, and asphalt is better, the compatibility among the components' molecules is better, and the glass transition point temperature is lower.

[0152] Step S103: Determine the normalization matrix based on the performance parameters.

[0153] In the embodiment of the present invention, the normalization matrix is a 3×3 matrix; each row and each column of the normalization matrix correspond to one sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different.

[0154] As an optional implementation manner, the method for determining the normalization matrix based on the performance parameters in step S103 may specifically be:

[0155] Obtain a pre-set judgment matrix that matches the performance parameters; wherein, the judgment matrix is a 3×3 matrix; each row and each column of the judgment matrix correspond to one sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different;

[0156] Perform a conversion operation on each judgment element in the judgment matrix in sequence until the conversion of the last judgment element in the judgment matrix is completed to obtain the normalization matrix; wherein, the sum of all elements in each column of the normalization matrix is 1;

[0157] And, the conversion operation includes the following steps:

[0158] Determine the target row and target column where a target judgment element is located in the judgment matrix;

[0159] Calculate the sum of all judgment elements in the target column of the judgment matrix to obtain the target sum;

[0160] Calculate the ratio of the target judgment element to the target sum;

[0161] Determine the normalization element located in the target row and the target column in the normalization matrix as the ratio.

[0162] Among them, when implementing this implementation method, by presetting a 3×3 judgment matrix that precisely matches the performance parameters, it is ensured that each sub-performance parameter has a unique and clear corresponding position in the matrix, laying a solid foundation for subsequent normalization processing. Secondly, by performing conversion operations on each judgment element in the judgment matrix one by one until all are completed, this process is not only meticulous but also ensures the comprehensiveness and accuracy of the normalization processing. Particularly importantly, the conversion operation determines the normalized element at the corresponding position in the normalized matrix by calculating the ratio of the target judgment element to the target sum. This method ensures that the sum of the elements in each column of the normalized matrix is 1, that is, column normalization is achieved, making the comparison and weight allocation between different sub-performance parameters more scientific and reasonable. Generally speaking, this implementation method not only improves the efficiency and accuracy of the normalization processing but also provides more reliable and effective data support for subsequent performance evaluation or comprehensive scoring.

[0163] In the embodiment of the present invention, a hypothesis can be first proposed to construct a judgment matrix that matches the performance parameters:

[0164] The solubility parameter (δ) is more important for the binding energy (G), but the gap is not large;

[0165] The influence of the binding energy (G) and the glass transition temperature (Tg) on the target is quite equivalent;

[0166] The influence of the solubility parameter (δ) on the glass transition temperature (Tg) is greater than that of the binding energy (G).

[0167] Thus, the constructed judgment matrix is shown in Table 5.

[0168] Note: Regarding the solubility parameter and the binding energy, it is considered that the importance of the solubility parameter for the binding energy is 2 times;

[0169] Regarding the binding energy and the glass transition temperature, it is considered that the influence of the binding energy and the glass transition temperature is equal, so the assigned value is 1;

[0170] Regarding the solubility parameter and the glass transition temperature, it is considered that the solubility parameter is more important than the glass transition temperature, and the assigned value is 3.

[0171] Table 5 Judgment matrix of weight coefficients

[0172] Solubility Parameter (δ) Binding Energy (G) Glass Transition Temperature (Tg) Solubility Parameter (δ) 1 2 3 Binding Energy (G) 1 / 2 1 1 Glass Transition Temperature (Tg) 1 / 3 1 1

[0173] In the embodiment of the present invention, the normalized matrix is shown in Table 6:

[0174] Table 6 Normalized matrix

[0175]

[0176] For example, the target judgment element where the target behavior 1 is located in the judgment matrix and the target column is 1 is 1, and the target sum of all judgment elements in the first column of the judgment matrix is The ratio of the target judgment element to the target sum is calculated to be 0.545 is determined as the normalization element in the normalization matrix where the target behavior is 1 and the target column is 1.

[0177] Step S104, using the normalization matrix to calculate the first weight coefficient of the solubility parameter, the second weight coefficient of the binding energy, and the third weight coefficient of the glass transition temperature

[0178] As an optional implementation manner, the manner of using the normalization matrix in step S104 to calculate the first weight coefficient of the solubility parameter, the second weight coefficient of the binding energy, and the third weight coefficient of the glass transition temperature may include:

[0179] Calculate the average value of all elements in each row of the normalization matrix;

[0180] Determine the average value of the current row in the normalization matrix corresponding to the solubility parameter as the first weight coefficient of the solubility parameter;

[0181] Determine the average value of the current row in the normalization matrix corresponding to the binding energy as the second weight coefficient of the binding energy;

[0182] Determine the average value of the current row in the normalization matrix corresponding to the glass transition temperature as the third weight coefficient of the glass transition temperature; wherein, the sum of the first weight coefficient, the second weight coefficient, and the third weight coefficient is 1.

[0183] Among them, implementing this implementation manner, by directly calculating the average value of each corresponding row in the normalization matrix to respectively determine the weight coefficients of different properties, not only simplifies the calculation process, improves the calculation efficiency, but also ensures the objectivity and accuracy of the determination of the weight coefficients. Since the weight coefficients are directly calculated based on the data of the normalization matrix, they can better reflect the importance of each property in the overall evaluation, avoiding the subjectivity and uncertainty of manual assignment. In addition, this method ensures that the sum of the first weight coefficient, the second weight coefficient, and the third weight coefficient is 1, meeting the basic requirements of the weight coefficients and providing a reliable basis for subsequent comprehensive evaluation.

[0184] In the embodiment of the present invention, the average value of each row of the normalization matrix is obtained, and then the weight coefficient is obtained:

[0185] The first weight coefficient W of the solubility parameter (δ) δ can be: W δ=(0.545 + 0.5 + 0.6) / 3 = 0.548;

[0186] The second weight coefficient W of the binding energy (G) G can be: W G =(0.273 + 0.25 + 0.2) / 3 = 0.241;

[0187] The third weight coefficient W of the glass transition temperature (Tg) Tg can be: W Tg =(0.182 + 0.25 + 0.2) / 3 = 0.211. And, W δ + W G + W Tg = 1.

[0188] Step S105, based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient, determine the compatibility evaluation result of the warm mix rubber asphalt.

[0189] In the embodiments of the present invention, the solubility parameter measures the ability of different substances to dissolve or be compatible with each other. A smaller solubility difference usually means better compatibility. If the solubility parameter difference is small, the compatibility between rubber and asphalt will be better when they are mixed. The binding energy reflects the interaction strength between materials. A higher binding energy usually means a stronger mutual attraction, which also helps to improve compatibility. The glass transition temperature Tg is the temperature at which a material changes from brittle (glass state) to elastic (rubber state). For the compatibility of warm mix rubber asphalt, closer Tg values usually indicate better compatibility.

[0190] As an alternative implementation, the manner in which step S105 determines the compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient may include:

[0191] Standardize the solubility parameter, the binding energy, and the glass transition temperature to obtain a standardized solubility parameter, a standardized binding energy, and a standardized glass transition temperature;

[0192] Based on the standardized solubility parameter, the first weight coefficient, the standardized binding energy, the second weight coefficient, the standardized glass transition temperature, and the third weight coefficient, calculate the compatibility parameter of the warm mix rubber asphalt;

[0193] Determine the compatibility level corresponding to the compatibility parameter as the compatibility evaluation result of the warm mix rubber asphalt.

[0194] Among them, when implementing this embodiment, by standardizing the solubility parameter, binding energy, and glass transition temperature, the influence of the dimension and value range between different parameters is eliminated, enabling them to be compared and weighted on the same scale. The compatibility parameter calculated based on the standardized parameters and the corresponding weight coefficients can comprehensively and objectively reflect the compatibility status between the rubber and asphalt components in the warm mix rubber asphalt. Corresponding the compatibility parameter to the compatibility grade not only makes the evaluation result more intuitive and understandable but also provides a clear guiding direction for the design, optimization, and application of the material. This method not only improves the accuracy and reliability of the compatibility evaluation but also provides strong technical support for the research and application of warm mix rubber asphalt materials.

[0195] Optionally, the method for standardizing the solubility parameter, the binding energy, and the glass transition temperature to obtain the standardized solubility parameter, standardized binding energy, and standardized glass transition temperature may include:

[0196] Obtain the pre-determined minimum solubility parameter, maximum solubility parameter, minimum binding energy, maximum binding energy, minimum glass transition temperature, and maximum glass transition temperature;

[0197] Use the solubility parameter, the minimum solubility parameter, and the maximum solubility parameter to calculate the standardized solubility parameter;

[0198] Use the binding energy, the minimum binding energy, and the maximum binding energy to calculate the standardized binding energy;

[0199] Use the glass transition temperature, the minimum glass transition temperature, and the maximum glass transition temperature to calculate the standardized glass transition temperature.

[0200] Among them, when implementing this embodiment, by obtaining the pre-determined minimum value and maximum value as references, the objectivity and accuracy of the standardization process can be ensured. Calculating the standardized solubility parameter, standardized binding energy, and standardized glass transition temperature using these reference values for the original performance parameters not only eliminates the dimension difference but also enables the performance comparison between different batches or different sources of warm mix rubber asphalt materials. This method not only improves the comparability and interpretability of the performance parameters but also provides a more reliable and scientific basis for subsequent material performance evaluation, quality control, and optimization, contributing to the in-depth research and development in the field of warm mix rubber asphalt materials.

[0201] In the embodiment of the present invention, the method for standardizing the solubility parameter, the binding energy, and the glass transition temperature may specifically be:

[0202] The standardized formula for the solubility parameter can be:

[0203] In the formula: δ s is the solubility parameter calculated by simulating warm mix rubber asphalt; δ min and δ max are the minimum and maximum values of the solubility parameters measured by multiple simulations;

[0204] In the formula: δ s is the solubility parameter calculated by simulating warm mix rubber asphalt; δ min and δ max are the minimum solubility parameter and the maximum solubility parameter measured by multiple simulations;

[0205] The standardized formula for the binding energy can be:

[0206]

[0207] In the formula: G s is the binding energy calculated by simulating warm mix rubber asphalt; G min and G max are the minimum binding energy and the maximum binding energy measured by multiple simulations;

[0208] The standardized formula for the glass transition temperature can be:

[0209]

[0210] In the formula: Tg x is the glass transition temperature calculated by simulating warm mix rubber asphalt; Tg min and Tg max are the minimum glass transition temperature and the maximum glass transition temperature measured by multiple simulations.

[0211] In the embodiments of the present invention, based on the standardized solubility parameter, the first weight coefficient, the standardized binding energy, the second weight coefficient, the standardized glass transition temperature, and the third weight coefficient, the calculation formula for the compatibility parameter S of warm mix rubber asphalt can be;

[0212] S = W ′ ·δ W + W G ·G W + W Tg ·Tg W

[0213] Solubility parameter δ: A lower solubility parameter difference indicates better compatibility between asphalt and rubber. Therefore, the closer δ W is to 1, the better the compatibility.

[0214] Binding energy G: A higher binding energy usually means stronger physical adsorption or adhesion, thereby improving compatibility. The larger G W is, the better the compatibility.

[0215] Glass transition temperature Tg: When the Tg values are close, it indicates that asphalt and rubber have similar physical properties at similar temperatures, thus improving compatibility. The larger Tg W is, the better the compatibility.

[0216] The larger the final compatibility parameter S is, the better the compatibility of the warm mix rubber asphalt. Specifically, the value ranges corresponding to different compatibility levels can be divided according to the compatibility parameter.

[0217] The present invention can make the performance evaluation results immune to the influence of external environmental factors, improving the accuracy of the performance evaluation results. In addition, the present invention can also improve the construction accuracy of the warm mix rubber asphalt molecular model. In addition, the present invention can accurately calculate the solubility parameter based on the intermolecular cohesive energy and molar volume. In addition, the present invention can also improve the calculation efficiency and accuracy of the binding energy and glass transition temperature. In addition, the present invention can ensure the objectivity and accuracy of the weight assignment. In addition, the present invention can also improve the efficiency of converting the judgment matrix into the normalized matrix. In addition, the present invention can also improve the accuracy and reliability of the compatibility evaluation. In addition, the present invention can also improve the comparability and interpretability of the performance parameters.

[0218] Exemplary Device

[0219] After introducing the method of the exemplary embodiment of the present invention, next, refer to Figure 13 to describe a warm mix rubber asphalt compatibility evaluation device based on molecular simulation according to an exemplary embodiment of the present invention. The device includes:

[0220] A construction unit 1301 for constructing a warm mix rubber asphalt molecular model; wherein, the warm mix rubber asphalt molecular model is constructed based on a rubber powder molecular model and a warm mix agent molecular model;

[0221] A simulation unit 1302 for performing kinetic simulation on the warm mix rubber asphalt analysis model to obtain the performance parameters of the warm mix rubber asphalt; wherein, the performance parameters at least include a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameter, binding energy and glass transition temperature;

[0222] A first determination unit 1303 for determining a normalized matrix based on the performance parameters; wherein, the normalized matrix is a 3×3 matrix; each row and each column of the normalized matrix correspond to a sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different;

[0223] A calculation unit 1304 is configured to calculate a first weight coefficient of the solubility parameter, a second weight coefficient of the binding energy, and a third weight coefficient of the glass transition temperature by using the normalization matrix;

[0224] A second determination unit 1305 is configured to determine a compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient.

[0225] The present invention can make the performance evaluation result immune to the influence of external environmental factors and improve the accuracy of the performance evaluation result.

[0226] Exemplary Medium

[0227] After introducing the methods and apparatuses of the exemplary embodiments of the present invention, next, reference is made to Figure 14 A computer-readable storage medium of the exemplary embodiments of the present invention will be described. Please refer to Figure 14 , which shows that the computer-readable storage medium is an optical disc 140, on which a computer program (i.e., a program product) is stored. When the computer program is run by a processor, it will implement the steps recorded in the above method embodiments. For example, a molecular model of warm mix rubber asphalt is constructed; wherein, the molecular model of warm mix rubber asphalt is constructed based on a molecular model of rubber powder and a molecular model of warm mix agent; a kinetic simulation is performed on the analysis model of warm mix rubber asphalt to obtain performance parameters of the warm mix rubber asphalt; wherein, the performance parameters at least include a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameter, binding energy, and glass transition temperature; a normalization matrix is determined based on the performance parameters; wherein, the normalization matrix is a 3×3 matrix; each row and each column of the normalization matrix corresponds to a sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different; a first weight coefficient of the solubility parameter, a second weight coefficient of the binding energy, and a third weight coefficient of the glass transition temperature are calculated by using the normalization matrix; a compatibility evaluation result of the warm mix rubber asphalt is determined based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient; the specific implementation manners of each step will not be repeated here.

[0228] It should be noted that examples of the computer-readable storage medium may further include, but are not limited to, phase change memory (PRAM), static random access memory (SRAM), dynamic random access memory (DRAM), other types of random access memory (RAM), read-only memory (ROM), electrically erasable programmable read-only memory (EEPROM), flash memory, or other optical and magnetic storage media, which will not be elaborated here one by one.

[0229] Exemplary Computing Device

[0230] After introducing the methods, apparatuses, and media of the exemplary embodiments of the present invention, next, reference is made to Figure 15 a computing device for performance evaluation of warm mix rubber asphalt according to the exemplary embodiments of the present invention.

[0231] Figure 15 FIG. shows a block diagram of an exemplary computing device 150 suitable for implementing the embodiments of the present invention. The computing device 150 may be a computer system or a server. Figure 15 The shown computing device 150 is merely an example and should not impose any limitation on the functions and usage scope of the embodiments of the present invention.

[0232] As Figure 15 shown, the components of the computing device 150 may include, but are not limited to: one or more processors or processing units 1501, a system memory 1502, and a bus 1503 connecting different system components (including the system memory 1502 and the processing unit 1501).

[0233] The computing device 150 typically includes various computer system-readable media. These media can be any available media accessible by the computing device 150, including volatile and non-volatile media, removable and non-removable media.

[0234] The system memory 1502 may include computer system-readable media in the form of volatile memory, such as random access memory (RAM) 15021 and / or cache memory 15022. The computing device 150 may further include other removable / non-removable, volatile / non-volatile computer system storage media. By way of example only, ROM 15023 may be used to read and write non-removable, non-volatile magnetic media ( Figure 15 not shown in the figure, commonly referred to as a "hard disk drive"). Although not shown in Figure 15As shown, a disk drive for reading and writing to a removable non-volatile disk (e.g., "floppy disk") and an optical disk drive for reading and writing to a removable non-volatile optical disk (e.g., CD-ROM, DVD-ROM or other optical media) can be provided. In these cases, each drive can be connected to the bus 1503 through one or more data medium interfaces. The system memory 1502 may include at least one program product having a set (e.g., at least one) of program modules configured to perform the functions of the embodiments of the present invention.

[0235] A program / utility 15025 having a set (at least one) of program modules 15024 can be stored, for example, in the system memory 1502, and such program modules 15024 include, but are not limited to: an operating system, one or more application programs, other program modules, and program data. Each or some combination of these examples may include the implementation of a network environment. The program modules 15024 generally perform the functions and / or methods in the embodiments described in the present invention.

[0236] The computing device 150 can also communicate with one or more external devices 1504 (such as a keyboard, a pointing device, a display, etc.). Such communication can be carried out through an input / output (I / O) interface 1505. And, the computing device 150 can also communicate with one or more networks (such as a local area network (LAN), a wide area network (WAN) and / or a public network, such as the Internet) through a network adapter 1506. As Figure 15 shown, the network adapter 1506 communicates with other modules (such as the processing unit 1501, etc.) of the computing device 150 through the bus 1503. It should be understood that although Figure 15 not shown in the figure, other hardware and / or software modules can be used in combination with the computing device 150.

[0237] The processing unit 1501 executes various functional applications and data processing by running programs stored in the system memory 1502. For example, it constructs a warm mix rubber asphalt molecular model, where the warm mix rubber asphalt molecular model is constructed based on a rubber powder molecular model and a warm mix agent molecular model; it performs kinetic simulation on the warm mix rubber asphalt analysis model to obtain performance parameters of the warm mix rubber asphalt, where the performance parameters at least include a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameter, binding energy, and glass transition temperature; it determines a normalization matrix based on the performance parameters, where the normalization matrix is a 3×3 matrix; each row and each column of the normalization matrix correspond to one sub-performance parameter in the performance parameters, and the sub-performance parameters corresponding to any two rows are different, and the sub-performance parameters corresponding to any two columns are different; it calculates a first weight coefficient of the solubility parameter, a second weight coefficient of the binding energy, and a third weight coefficient of the glass transition temperature using the normalization matrix; it determines a compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature, and the third weight coefficient. The specific implementation manners of each step will not be repeated here. It should be noted that although several units / modules or sub-units / sub-modules of the warm mix rubber asphalt compatibility evaluation device based on molecular simulation are mentioned in the above detailed description, this division is only exemplary and not mandatory. In fact, according to the embodiments of the present invention, the features and functions of two or more of the above-described units / modules can be embodied in one unit / module. Conversely, the features and functions of one unit / module described above can be further divided and embodied by multiple units / modules.

[0238] In the description of the present invention, it should be noted that the terms "first", "second", and "third" are only used for descriptive purposes and cannot be construed as indicating or implying relative importance.

[0239] Those skilled in the art can clearly understand that for the convenience and brevity of description, the specific working processes of the above-described system, device, and unit can refer to the corresponding processes in the foregoing method embodiments and will not be elaborated here.

[0240] In several embodiments provided by the present invention, it should be understood that the disclosed systems, devices, and methods can be implemented in other ways. The device embodiments described above are merely illustrative. For example, the division of the units is only a logical function division. In actual implementation, there may be other division methods. For another example, multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the displayed or discussed couplings or direct couplings or communication connections to each other can be through some communication interfaces. The indirect couplings or communication connections of the devices or units can be in electrical, mechanical, or other forms.

[0241] The units described as separate components may or may not be physically separated. The components displayed as units may or may not be physical units, that is, they can be located in one place or distributed to multiple network units. Some or all of the units can be selected according to actual needs to achieve the purpose of the solution of this embodiment.

[0242] In addition, in each embodiment of the present invention, the functional units can be integrated in a processing unit, or each unit can exist physically alone, or two or more units can be integrated in one unit.

[0243] If the functions are implemented in the form of software functional units and sold or used as independent products, they can be stored in a non-volatile computer-readable storage medium executable by a processor. Based on such an understanding, the technical solution of the present invention, in essence, or the part that contributes to the prior art, or part of this technical solution, can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions to enable a computer device (which can be a personal computer, a server, or a network device, etc.) to execute all or part of the steps of the methods described in each embodiment of the present invention. The foregoing storage medium includes: USB flash drives, mobile hard disks, read-only memories (ROM, Read-Only Memory), random access memories (RAM, Random Access Memory), magnetic disks, or optical discs, and other various media that can store program codes.

[0244] Finally, it should be noted that the above-described embodiments are only specific embodiments of the present invention, which are used to illustrate the technical solutions of the present invention, rather than to limit it. The protection scope of the present invention is not limited thereto. Although the present invention has been described in detail with reference to the foregoing embodiments, those of ordinary skill in the art should understand that any person skilled in the art within the technical scope disclosed by the present invention can still modify the technical solutions described in the foregoing embodiments, or can easily think of changes, or perform equivalent replacements on some of the technical features; and these modifications, changes or replacements do not make the essence of the corresponding technical solutions deviate from the spirit and scope of the technical solutions of the embodiments of the present invention, and should all be covered by the protection scope of the present invention. Therefore, the protection scope of the present invention should be subject to the protection scope of the claims.

[0245] In addition, although the operations of the method of the present invention are described in a specific order in the drawings, this does not require or imply that these operations must be performed in that specific order, or that all of the operations shown must be performed to achieve the desired result. Additionally or alternatively, some steps may be omitted, multiple steps may be combined into one step and executed, and / or one step may be decomposed into multiple steps and executed.

[0246] In an exemplary embodiment, a computer program product is provided, including a computer program, which implements the steps in the foregoing method embodiments when executed by a processor.

Claims

1. A method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation, characterized in that: include: Constructing a warm mix rubber asphalt molecular model; wherein the warm mix rubber asphalt molecular model is constructed based on a rubber powder molecular model and a warm mix agent molecular model; Performing dynamic simulation on the warm mix rubber asphalt analysis model to obtain performance parameters of the warm mix rubber asphalt; wherein the performance parameters include at least a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameters, binding energy and glass transition temperature; A normalization matrix is ​​determined based on the performance parameter; wherein the normalization matrix is ​​a 3×3 matrix; each row and each column of the normalization matrix corresponds to a sub-performance parameter in the performance parameter, and any two rows correspond to different sub-performance parameters, and any two columns correspond to different sub-performance parameters; Using the normalized matrix, a first weight coefficient of the solubility parameter, a second weight coefficient of the binding energy, and a third weight coefficient of the glass transition temperature are calculated; Based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature and the third weight coefficient, a compatibility evaluation result of the warm mix rubber asphalt is determined.

2. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 1, characterized in that: The method of constructing a warm mix rubber asphalt molecular model comprises: Constructing the initial warm mix rubber asphalt molecular model; Obtaining the simulated density and radial distribution function of the initial warm mix rubber asphalt molecular model; Using the simulated density and a predetermined standard density, a simulated error ratio is calculated; determining a simulated peak value of the radial distribution function; When the simulated error ratio is greater than the preset error ratio or the simulated peak value is less than the preset peak value, the following steps are repeatedly performed: The initial warm mix rubber asphalt molecular model is adjusted to obtain an adjusted warm mix rubber asphalt molecular model; a simulated density and a radial distribution function of the adjusted warm mix rubber asphalt molecular model are obtained; a simulated error ratio is calculated using the simulated density and a predetermined standard density; and a simulated peak value of the radial distribution function is determined; Until the simulation error ratio is less than or equal to the preset error ratio and the simulation peak value is greater than or equal to the preset peak value, the adjusted warm-mix rubber asphalt molecular model is determined as the final warm-mix rubber asphalt molecular model.

3. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 1, characterized in that: The dynamic simulation of the warm mix rubber asphalt analysis model is performed to obtain the performance parameters of the warm mix rubber asphalt, including: Obtaining the intermolecular cohesive energy and molar volume of warm mix rubber asphalt from the warm mix rubber asphalt analysis model; Using the intermolecular cohesive energy and the molar volume, the solubility parameter of the warm mix rubber asphalt is calculated; Performing dynamic simulation on the warm mix rubber asphalt analysis model to obtain the binding energy and glass transition temperature of the warm mix rubber asphalt; The solubility parameter, the binding energy and the glass transition temperature are determined as the performance parameters of the warm mix rubber asphalt.

4. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 3, characterized in that: The method of performing dynamic simulation on the warm mix rubber asphalt analysis model to obtain the binding energy and glass transition temperature of the warm mix rubber asphalt comprises: Obtaining the combined total energy, rubber total energy, asphalt total energy and material density of the warm mix rubber asphalt from the warm mix rubber asphalt analysis model; Using the total binding energy, the total rubber energy and the total asphalt energy, the binding energy of the warm mix rubber asphalt is calculated; The glass transition temperature of the warm mix rubber asphalt is calculated using the material density.

5. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 1, characterized in that: The determining of a normalization matrix based on the performance parameter comprises: Obtaining a preset judgment matrix matching the performance parameter; wherein the judgment matrix is ​​a 3×3 matrix; each row and each column of the judgment matrix corresponds to a sub-performance parameter in the performance parameter, and any two rows correspond to different sub-performance parameters, and any two columns correspond to different sub-performance parameters; Performing a conversion operation on each judgment element in the judgment matrix in turn until the last judgment element in the judgment matrix is ​​converted, thereby obtaining a normalized matrix; wherein the sum of all elements in each column of the normalized matrix is ​​1; And, the conversion operation comprises the following steps: Determine a target row and a target column where a target judgment element is located in the judgment matrix; Calculating the sum of all judgment elements in the target column in the judgment matrix to obtain a target sum; Calculate the ratio of the target judgment element to the target sum; The ratio is determined as a normalized element located at the target row and the target column in the normalized matrix.

6. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 5, characterized in that: The method of using the normalized matrix to calculate the first weight coefficient of the solubility parameter, the second weight coefficient of the binding energy, and the third weight coefficient of the glass transition temperature includes: Calculate the average value of all elements in each row of the normalized matrix; Determine an average value of a current row in the normalized matrix corresponding to the solubility parameter as a first weight coefficient of the solubility parameter; Determine an average value of a current row in the normalized matrix corresponding to the binding energy as a second weight coefficient of the binding energy; The average value of the current row in the normalized matrix corresponding to the glass transition temperature is determined as a third weight coefficient of the glass transition temperature; wherein the sum of the first weight coefficient, the second weight coefficient and the third weight coefficient is 1.

7. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 1, characterized in that: The method of determining the compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature and the third weight coefficient includes: Standardizing the solubility parameter, the binding energy, and the glass transition temperature to obtain a standardized solubility parameter, a standardized binding energy, and a standardized glass transition temperature; Calculating the compatibility parameter of the warm mix rubber asphalt based on the standardized solubility parameter, the first weight coefficient, the standardized binding energy, the second weight coefficient, the standardized glass transition temperature and the third weight coefficient; The compatibility grade corresponding to the compatibility parameter is determined as the compatibility evaluation result of the warm mix rubber asphalt.

8. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 7, characterized in that: The step of standardizing the solubility parameter, the binding energy, and the glass transition temperature to obtain a standardized solubility parameter, a standardized binding energy, and a standardized glass transition temperature comprises: obtaining a predetermined minimum solubility parameter, a maximum solubility parameter, a minimum binding energy, a maximum binding energy, a minimum glass transition temperature, and a maximum glass transition temperature; Using the solubility parameter, the minimum solubility parameter and the maximum solubility parameter, a standardized solubility parameter is calculated; Using the binding energy, the minimum binding energy and the maximum binding energy, a normalized binding energy is calculated; Using the glass transition temperature, the minimum glass transition temperature, and the maximum glass transition temperature, a normalized glass transition temperature is calculated.

9. The method for evaluating compatibility of warm mix rubber asphalt based on molecular simulation according to claim 7, characterized in that: The calculation formula of the compatibility parameter of the warm mix rubber asphalt is: S=W δ δ W +W G ·G W +W Tg ·Tg W Wherein, S represents the compatibility parameter, W δ is the first weight coefficient, W g is the second weight coefficient, W Tg is the third weight coefficient, δ W is the standardized solubility parameter, G W is the normalized binding energy, Tg W is the normalized glass transition temperature.

10. A warm mix rubber asphalt compatibility evaluation device based on molecular simulation, characterized in that: include: A construction unit is used to construct a warm mix rubber asphalt molecular model; wherein the warm mix rubber asphalt molecular model is constructed based on a rubber powder molecular model and a warm mix agent molecular model; A simulation unit, used for performing dynamic simulation on the warm mix rubber asphalt analysis model to obtain performance parameters of the warm mix rubber asphalt; wherein the performance parameters include at least a plurality of sub-performance parameters, and the sub-performance parameters include solubility parameters, binding energy and glass transition temperature; A first determining unit is configured to determine a normalized matrix based on the performance parameter; wherein the normalized matrix is ​​a 3×3 matrix; each row and each column of the normalized matrix corresponds to a sub-performance parameter in the performance parameter, and any two rows correspond to different sub-performance parameters, and any two columns correspond to different sub-performance parameters; a calculation unit, configured to calculate a first weight coefficient of the solubility parameter, a second weight coefficient of the binding energy, and a third weight coefficient of the glass transition temperature using the normalized matrix; The second determination unit is used to determine the compatibility evaluation result of the warm mix rubber asphalt based on the solubility parameter, the first weight coefficient, the binding energy, the second weight coefficient, the glass transition temperature and the third weight coefficient.

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