Asphaltene molecule nano-scale characteristic analysis method based on quantum chemistry calculation

Abstract

The invention discloses an asphaltene molecule nano-scale characteristic analysis method based on quantum chemistry calculation, which comprises the following steps: acquiring composition information of asphaltene components, and constructing a representative asphaltene molecule three-dimensional model containing a fused aromatic ring skeleton and an alkyl side chain; performing geometric configuration optimization on the representative asphaltene molecule three-dimensional model by adopting a quantum chemistry density functional theory method to obtain a stable configuration of the asphaltene molecule; determining key nano parameters of the asphaltene molecules according to the stable configuration of the asphaltene molecules; and associating the key nano-scale parameters of the asphaltene molecules with the macro-performance of the asphalt material, and establishing an asphalt performance association model. According to the method, the key parameters capable of representing the asphaltene microstructure and property are obtained, so that the understanding of the relationship between the asphaltene composition and the performance of the asphalt material is deepened, the performance of the asphalt material is evaluated from the molecular scale, and a new thought is provided for performance prediction and modification of the asphalt material.

Description

Technical Field

[0001] The present invention belongs to the technical field of road engineering materials, and in particular relates to a method for analyzing the nanoscopic properties of asphaltene molecules based on quantum chemical calculations. Background Art

[0002] Asphalt is one of the most complex petroleum by-products and is widely used in fields such as road paving and waterproof coatings. Because asphalt is composed of multiple compounds, its composition and structure are extremely complex, and its research has always been a challenging topic in the field of materials. To simplify the study of asphalt components, fractionation is traditionally used to separate asphalt into four components: saturates, aromatics, resins, and asphaltenes. Among them, the asphaltene component has the highest molecular weight and the most complex molecular structure, and is believed to have a significant impact on many macroscopic properties of asphalt, such as viscosity, temperature sensitivity, and aging performance. However, due to the complex structure of asphaltene itself, existing research mostly uses macroscopic physical and chemical tests or indirect methods, and its understanding at the molecular level is relatively limited. This has, to a certain extent, restricted people's in-depth understanding and application of the mechanism of action of asphaltene and its impact on performance.

[0003] Traditional research methods, such as X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, and microscopy, have revealed some information about the microstructure and chemical functional groups of asphaltene. However, these methods primarily characterize asphaltene from a macroscopic or overall perspective and cannot directly reflect the fine structure and electronic properties within the asphaltene molecule. For example, X-ray diffraction can provide average information about the asphaltene microcrystal structure, and infrared spectroscopy can detect functional group types. However, traditional methods struggle to provide definitive answers to key questions, such as the arrangement of aromatic rings and the distribution of electrons within the asphaltene molecule. This limitation has resulted in an inadequate understanding of the role of asphaltene in asphalt materials, hindering further efforts to improve asphalt performance.

[0004] In recent years, quantum chemical calculations, as a method for studying matter at the molecular and energy levels, have been successfully applied in the field of materials. By solving the Schrödinger equation for molecular systems, quantum chemical calculations can obtain information such as the electronic structure, bonding characteristics, and reaction activity of molecules. Compared with experimental methods, computational chemistry methods can reveal the internal properties of materials at the atomic and electronic scales, and have unique advantages in understanding the microscopic mechanisms of materials. However, existing quantum chemical research often targets a specific phenomenon or a single structure, and lacks a systematic analysis and comprehensive evaluation of various characteristics such as the molecular morphology, electronic structure, and polarity of asphaltene. To this end, it is necessary to provide a new technical solution to comprehensively analyze the structural characteristics of asphaltene at the molecular level and use the obtained parameters to predict and evaluate the macroscopic properties of asphaltene. Summary of the Invention

[0005] In response to the problems existing in the prior art, the present invention provides a method for analyzing the nanoscopic characteristics of asphaltene molecules based on quantum chemical calculations. By obtaining key parameters that can characterize the microstructure and properties of asphaltene, it deepens the understanding of the relationship between asphaltene composition and asphalt material performance, evaluates the performance of asphalt materials at the molecular scale, and provides new ideas for the performance prediction and modification of asphalt materials.

[0006] To achieve the above technical objectives, the present invention adopts the following technical solution: a method for analyzing the nanoscopic properties of asphaltene molecules based on quantum chemical calculations, comprising the following steps:

[0007] Step S1, obtaining composition information of asphaltene components and constructing a representative asphaltene molecular three-dimensional model including a fused aromatic ring skeleton and an alkyl side chain;

[0008] Step S2, using a quantum chemical density functional theory method to optimize the geometric configuration of a representative asphaltene molecule three-dimensional model to obtain a stable configuration of the asphaltene molecule;

[0009] Step S3, determining key nanoscopic parameters of the asphaltene molecules according to the stable configuration of the asphaltene molecules;

[0010] Step S4: Correlate the key nanoscopic parameters of asphaltene molecules with the macroscopic properties of the asphalt material to establish an asphalt performance correlation model.

[0011] Furthermore, the representative three-dimensional model of asphaltene molecules is a continental structure or an archipelago structure.

[0012] Furthermore, the key nanoscopic parameters include: molecular morphology characteristics, and the molecular morphology characteristics quantify the planarity of the fused aromatic ring by judging the degree of distortion of the fused aromatic ring plane.

[0013] Furthermore, based on the molecular morphology characteristics of asphaltene, a correlation is established between the planarity of the asphaltene condensed aromatic ring and the low-temperature crack resistance of asphalt materials, which is used to evaluate the low-temperature performance of asphalt materials.

[0014] Furthermore, the key nanoscopic parameters also include: molecular polarity parameters, which include: the dipole moment of the asphaltene molecule and the asphaltene molecular polarity index MPI, wherein the dipole moment of the asphaltene molecule is used to reflect the overall polarity strength of the asphaltene molecule; the asphaltene molecular polarity index MPI is based on the electrostatic potential distribution on the surface of the asphaltene molecule to calculate the average value of the absolute value of the electrostatic potential, reflecting the strength of the internal polarity of the asphaltene molecule.

[0015] Furthermore, the dispersion behavior and interaction strength of asphaltene in asphalt materials are analyzed based on molecular polarity parameters, and a correlation between them and the viscosity properties of asphalt materials is established to evaluate the viscosity properties of asphalt materials.

[0016] Furthermore, the key nanoscopic parameters also include: frontier orbital energy levels and energy gaps. The frontier orbital energy levels include: the highest occupied molecular orbital HOMO energy level and the lowest unoccupied molecular orbital LUMO energy level of the asphaltene molecule, and the HOMO-LUMO energy gap value is calculated based on the highest occupied molecular orbital HOMO energy level and the lowest unoccupied molecular orbital LUMO energy level, and the chemical stability and reactivity of the asphaltene molecule are determined based on the HOMO-LUMO energy gap value.

[0017] Furthermore, the active sites of asphaltene molecules are analyzed based on the frontier orbital energy levels and energy gaps, and a correlation is established between them and the aging reaction rate of asphalt materials to evaluate the aging performance of asphalt materials.

[0018] Compared with the prior art, the present invention has the following beneficial effects:

[0019] (1) This invention provides a new method for studying asphaltene components at the nanoscale through quantum chemical calculations. This method enables direct observation of the geometric configuration, planar stacking characteristics, and electron distribution and orbital information of asphaltene molecules, thereby overcoming the inability of traditional experimental methods to detect molecular internal details. This method provides a deeper understanding of the influence of asphaltene molecular structure on its aggregation behavior and reactivity, providing a scientific basis for explaining the mechanism of action of asphaltene in macroscopic materials.

[0020] (2) The key nanoscopic parameters of the present invention introduce new quantitative parameters such as the molecular polarity index (MPI) to characterize the polarity characteristics of asphaltene molecules. Compared with the traditional method of using dipole moment to measure polarity, the molecular polarity index (MPI) is not affected by molecular symmetry and can reveal the potential polarity unevenness within asphaltene molecules with high symmetry and zero dipole moment, making the evaluation of asphaltene polarity more comprehensive and accurate.

[0021] (3) The present invention associates the key nanoscopic parameters of asphaltene molecules with the macroscopic properties of asphalt materials, so that the macroscopic properties of asphalt materials can be predicted based on the obtained nanoscopic parameters of asphaltene, providing guidance for the formulation optimization and modification of asphalt.

[0022] In summary, the present invention reveals the influence of the nanostructure characteristics of asphaltene on the macroscopic properties of asphalt materials at the molecular level through quantum chemical calculations, which can promote the design and performance regulation of asphalt materials at the component molecular level and has significant application value. BRIEF DESCRIPTION OF THE DRAWINGS

[0023] Figure 1 Schematic diagram of the typical asphaltene molecular structure model;

[0024] Figure 2Schematic diagram of the aromatic planar structure of asphaltene molecules and the influence of the "pentane effect." The left figure shows the planar aromatic ring skeleton structure of a continental asphaltene molecule, and the right figure shows the angle between two aromatic segments in an archipelago asphaltene molecule due to the bridging alkyl chain.

[0025] Figure 3 is the polarity distribution diagram of electrostatic potential on the surface of asphaltene molecules;

[0026] Figure 4 The HOMO-LUMO energy gap diagram of typical asphaltene molecules, where the left figure is AS5 asphaltene molecule and the right figure is AS20 asphaltene molecule. DETAILED DESCRIPTION

[0027] The technical solution of the present invention will be further explained below with reference to the accompanying drawings.

[0028] The present invention provides a method for analyzing the nanoscopic properties of asphaltene molecules based on quantum chemical calculations, comprising the following steps:

[0029] Step S1: Obtain elemental composition information and typical structural information of asphaltene components, and construct a representative three-dimensional model of asphaltene molecules containing one or more fused aromatic ring skeletons and alkyl side chains to truly characterize the complex multi-ring structure and long-chain substituent characteristics of asphaltene molecules. The representative three-dimensional model of asphaltene molecules is divided into a continental structure or an archipelago structure to cover the different structural types that may exist in actual asphaltene.

[0030] Step S2: Using quantum chemical density functional theory methods, the geometric configuration of the three-dimensional model of the representative asphaltene molecule is optimized to obtain a stable configuration of the asphaltene molecule. Specifically, mature quantum chemical calculation schemes such as the B3LYP method and the 6-31G (d, p) basis set can be used to optimize the geometric structure of the three-dimensional model of the representative asphaltene molecule to obtain a stable configuration of the asphaltene molecule, and the vibration frequency of the molecule is further calculated to verify the stability of the configuration.

[0031] Step S3: Determine key nanoscopic parameters of asphaltene molecules based on their stable configurations, including molecular morphology, polarity parameters, and frontier orbital energy levels and band gaps. Quantum chemical calculations provide a novel approach to studying asphaltene components at the nanoscale, enabling direct observation of asphaltene molecular geometry, planar stacking characteristics, and electron distribution and orbital information. This approach overcomes the limitations of traditional experimental methods in probing molecular internal details. This method provides a deeper understanding of the influence of asphaltene molecular structure on its aggregation behavior and reactivity, providing a scientific basis for understanding the mechanisms of asphaltene's action in macroscopic materials.

[0032] The molecular morphology characteristics quantify the planarity of the fused aromatic rings by determining the degree of distortion of the plane of the fused aromatic rings. Specifically, by performing molecular planarity analysis on all non-hydrogen atoms, the molecular planarity parameter (MPP) and the span of deviation from plane (SDP) are obtained to quantify the planarity of the fused aromatic rings in asphaltenes, thereby determining the structural characteristics of the fused aromatic ring plane, such as whether multiple aromatic rings are arranged in a coplanar manner, and the influence of the orientation of the alkyl side chain on the overall configuration.

[0033] Molecular polarity parameters include: the dipole moment of asphaltene molecules and the asphaltene molecular polarity index MPI. Among them, the dipole moment of asphaltene molecules is used to reflect the overall polarity strength of asphaltene molecules, but for highly symmetrical molecules, the dipole moment may be close to zero; the asphaltene molecular polarity index MPI is based on the electrostatic potential distribution on the surface of asphaltene molecules to calculate the average value of the absolute value of the electrostatic potential, which is used to characterize the unevenness of the charge distribution on the molecular surface. The larger the value of the asphaltene molecular polarity index MPI, the stronger the positive and negative charge separation on the molecular surface and the more obvious the overall polarity. Compared with the dipole moment, the asphaltene molecular polarity index MPI is not affected by the molecular dipole orientation and bonding symmetry, and can more objectively reflect the strength of the internal polarity of asphaltene molecules.

[0034] Frontier orbital energy levels include the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of asphaltene molecules. The HOMO-LUMO energy gap is calculated based on these energy levels, and the chemical stability and reactivity of asphaltene molecules are determined based on this energy gap. Generally speaking, a smaller HOMO-LUMO gap indicates a molecule's greater susceptibility to electronic transitions or chemical reactions, and thus higher chemical activity. Conversely, a larger gap indicates a more inert molecule. By comparing the HOMO-LUMO gap values of different asphaltene configurations, it is possible to infer which molecular structures are more susceptible to chemical reactions, such as oxidation and addition.

[0035] Step S4: Correlate the key nanoscopic parameters of asphaltene molecules with the macroscopic properties of asphalt materials to establish an asphalt performance correlation model. Specifically:

[0036] Based on the molecular morphology characteristics of asphaltene, the correlation between the planarity of the asphaltene condensed aromatic ring and the low-temperature crack resistance of asphalt materials is established to evaluate the low-temperature performance of asphalt materials.

[0037] The dispersion behavior and interaction strength of asphaltene in asphalt materials are analyzed based on molecular polarity parameters. Molecules with stronger polarity tend to aggregate more easily or react with polar additives, thereby affecting the colloidal stability and viscosity of asphalt. By establishing a correlation between molecular polarity parameters and the viscosity properties of asphalt materials, they are used to evaluate the viscosity properties of asphalt materials.

[0038] The active sites of asphaltene molecules are analyzed based on the frontier orbital energy levels and energy gaps. Asphaltene molecules with smaller HOMO-LUMO energy gaps and containing highly active functional groups are more easily oxidized or react with free radicals, which may cause the asphalt to harden faster during thermo-oxidative aging or UV aging. By establishing a correlation between the frontier orbital energy levels and energy gaps and the aging reaction rate of asphalt materials, it is used to evaluate the aging performance of asphalt materials.

[0039] Given a set of asphaltene molecular structures and their corresponding key nanoscopic parameters, the performance of the corresponding asphalt material under specific operating conditions can be predicted, providing guidance for optimizing and modifying asphalt material formulations. For example, by predicting the hardening trend of asphalt during aging and the impact of different additives on asphaltene stability, material developers can adjust the asphalt component ratio or add anti-aging agents to improve the durability and performance of asphalt materials.

[0040] Example

[0041] The method presented in this paper analyzes the nanoscopic properties of typical asphaltene molecular structures. First, information on various possible asphaltene molecular structural units, such as the size, connectivity, and heteroatom types of the polycyclic aromatic hydrocarbon core, was obtained from existing literature and experimental analysis. Based on this information, 21 representative asphaltene molecular models were constructed using chemical drawing software. These include several continental structures with a single large aromatic core and archipelagic structures with multiple smaller aromatic cores connected by bridges. During the construction process, the atomic composition and bonding relationships of each molecular model were verified to ensure the rationality of the asphaltene molecular model. Figure 1 This is a schematic diagram of the three-dimensional structure of a typical asphaltene molecular model. The three-dimensional model of the asphaltene molecule consists of five fused aromatic rings forming an approximately planar aromatic core structure, with long-chain alkane side chains and a small amount of oxygen-containing functional groups attached to the periphery. Figure 1 The red balls in the middle represent oxygen atoms. This three-dimensional model of asphaltene molecules reflects the basic characteristics of asphaltene molecules: "aromatic hydrocarbon core + alkyl side chain". Table 1 shows the elemental composition and structural characteristics of the 21 selected asphaltene molecules. The mass fractions of carbon and hydrogen elements are mostly consistent with the range of real asphaltene. The aromatic carbon (sp 2 Carbon) accounts for about 30% to 60% of the total carbon.

[0042] Table 1 Atomic composition of asphaltene molecules

[0043]

[0044]

[0045] After the molecular models were established, geometry optimization calculations were performed on each model using Gaussian 16 quantum chemistry software. Density functional theory (DFT) B3LYP was used for the calculations, with a 6-31G(d,p) basis set. Convergence criteria were applied during the optimization process to ensure a stable structure for each molecule.

[0046] After the optimization is completed, the structure is subjected to frequency analysis to confirm the absence of imaginary frequencies, proving that the obtained configuration corresponds to a stable minimum point on the potential energy surface. Subsequently, the optimized molecular geometry is extracted for subsequent analysis. Figure 2 As shown, the optimized asphaltene molecular model shows information such as the planar structure of the aromatic ring and the spatial orientation of the substituents. Figure 2 The left picture shows the planar aromatic ring skeleton structure of a continental asphaltene molecule. Figure 2 The right figure illustrates the aromatic ring arrangement and planarity of an archipelago-type asphaltene molecule. As can be seen, the archipelago-type asphaltene molecule is composed of two primary aromatic planar segments connected by bridge bonds, each of which is nearly planar. However, due to the "pentane effect," the two aromatic segments are not coplanar, but rather form a certain angle. These results qualitatively reflect that the planarity of asphaltene molecules is affected by long-chain substituents: continental asphaltene, due to the lack of large bridging substitutions, has relatively good overall planarity; whereas archipelago asphaltene, due to the presence of multiple aromatic segments and bridge bonds, is more prone to molecular distortion and has poor overall planarity. These morphological characteristics may influence the stacking behavior of asphaltene molecules. Higher planarity favors parallel stacking of aromatic rings between molecules, while molecules with poor planarity have more random orientations during stacking, potentially leading to different aggregate structures.

[0047] Next, the electronic properties of the optimized asphaltene molecules were analyzed, focusing on calculating the molecular electrostatic potential distribution, dipole moment, MPI index, and frontier molecular orbital information. The Multiwfn program was used to calculate the molecular surface electrostatic potential of each model, from which the molecular MPI value was derived. The molecular dipole moment was also recorded, as shown in Table 2.

[0048] Table 2 Polarity information of asphaltene, n-pentane, n-heptane and benzene

[0049]

[0050] The calculation results show that the dipole moment values of most asphaltene molecules are relatively dispersed, ranging from less than 1 Debye to nearly 8 Debye, with significant differences between different structures. In contrast, the MPI index has a relatively concentrated value range, roughly between 4.3 and 7.4 kcal / mol. This shows that for asphaltene molecules, the dipole moment varies greatly between different molecules due to the influence of the symmetry of the molecular structure, while the MPI index can more stably reflect the degree of uneven charge on the molecular surface and has less discreteness. Figure 3 As shown in the figure, by visualizing the electrostatic potential on the surface of an asphaltene molecule, we can intuitively see that there are areas with positive and negative potential distribution on the molecular surface. The uneven distribution of potential corresponds to the polarity of the molecule. Figure 3 The average absolute degree of color distribution across the entire platform is shown, using a scalar value to represent the overall polarity. The MPIs for n-pentane and n-heptane are 2.194 kcal / mol and 2.191 kcal / mol, respectively, which differ significantly from the mean MPI of the asphaltene molecules analyzed in this example (5.767 kcal / mol) (by 3.573 kcal / mol and 3.576 kcal / mol). The MPI for benzene is 7.620 kcal / mol, which is slightly different from the mean MPI of asphaltene molecules (1.853 kcal / mol greater). In this respect, the MPI index, compared to the dipole moment, better reflects the compatibility of asphaltene with the three solvents in macroscopic experiments. This shows that the MPI is effective for assessing the polarity of asphaltene molecules and can serve as an important supplement to the traditional dipole moment index.

[0051] Finally, the frontier orbitals of asphaltene molecules were analyzed. The HOMO and LUMO orbital energy levels of each molecule were extracted in the Gaussian calculation, and the spatial distribution of the orbitals was observed using visualization software, such as Figure 4 As shown in Table 3, the results show that the HOMO orbitals of most asphaltene molecules are primarily located on the aromatic rings, particularly on carbon-carbon bonds near the aromatic rings. In contrast, the LUMO orbitals are often located near functional groups containing heteroatoms, such as pyridinic nitrogen atoms or carbonyl oxygen atoms attached to the aromatic rings. This phenomenon suggests that the aromatic ring region may be the primary site for electrophilic reactions, while heteroatom-containing functional groups are electron-accepting and may be targets for nucleophilic reactions. Comparison of the HOMO-LUMO energy gap values for 21 molecules, as shown in Table 3, reveals that the energy gaps for asphaltene molecules generally range from 2.5 to 3.6 eV, indicating that asphaltene molecules are relatively chemically reactive and susceptible to oxidation and condensation under certain conditions. This conclusion is consistent with the observed tendency of asphaltene to gelate with aging.

[0052] Table 3 HOMO-LUMO energy gap of asphaltene molecules

[0053]

[0054] Through the above analysis, a link between the nanoscopic properties of asphaltene molecules obtained by the present method and their macroscopic properties has been established. On the one hand, predictions can be made about certain properties of asphalt materials based on molecular polarity and structural parameters. For example, if the asphaltene component of a certain asphalt binder is composed of molecules with high polarity and a high active site content, it is foreseeable that the asphalt will be more susceptible to aging during high-temperature storage or long-term service. Conversely, if the asphaltene molecular structure is dominated by large fused aromatic rings, is highly planar, and lacks active functional groups, the asphalt material may exhibit better thermal stability and aging resistance. These predictions can be further corrected and refined by combining them with performance test data from actual materials. For example, correlation analysis was performed between parameters such as the MPI and HOMO-LUMO energy gap calculated by this method and the aging test results of a series of asphalt samples to establish a regression model, thereby enabling the prediction of the properties of asphalt with unknown formulations. Furthermore, the asphaltene molecular characteristics revealed by this method can also provide guidance for the design of modifiers. For example, if calculations reveal that specific sites on asphaltene molecules are highly susceptible to oxidation, antioxidant additives can be added to protect these sites. If polar interactions between asphaltene molecules lead to undesirable aggregation, the addition of dispersants or adjustment of asphaltene content can be considered to mitigate the problem. Thus, the quantum chemical calculation-based analytical method provided by this invention not only deepens our understanding of the molecular nature of asphaltene but also has direct engineering application value.

[0055] The above are merely preferred embodiments of the present invention. The scope of protection of the present invention is not limited to the above embodiments. All technical solutions based on the principles of the present invention are within the scope of protection of the present invention. It should be noted that for those skilled in the art, various improvements and modifications that do not depart from the principles of the present invention should be considered within the scope of protection of the present invention.

Claims

1. A method for analyzing the nanoscopic properties of asphaltene molecules based on quantum chemical calculations, characterized in that: The steps include: Step S1, obtaining composition information of asphaltene components and constructing a representative asphaltene molecular three-dimensional model including a fused aromatic ring skeleton and an alkyl side chain; Step S2, using a quantum chemical density functional theory method to optimize the geometric configuration of a representative asphaltene molecule three-dimensional model to obtain a stable configuration of the asphaltene molecule; Step S3, determining key nanoscopic parameters of the asphaltene molecules according to the stable configuration of the asphaltene molecules; Step S4: Correlate the key nanoscopic parameters of asphaltene molecules with the macroscopic properties of the asphalt material to establish an asphalt performance correlation model.

2. The method for analyzing the nanoscopic properties of asphaltene molecules based on quantum chemical calculation according to claim 1, characterized in that: The representative three-dimensional model of asphaltene molecules is a continental structure or an archipelago structure.

3. The method for analyzing the nanoscopic properties of asphaltene molecules based on quantum chemical calculation according to claim 1, characterized in that: The key nanoscopic parameters include: molecular morphology characteristics, which quantify the planarity of the fused aromatic ring by judging the degree of distortion of the fused aromatic ring plane.

4. The method for analyzing nanoscopic properties of asphaltene molecules based on quantum chemical calculations according to claim 3, characterized in that: Based on the molecular morphology characteristics of asphaltene, the correlation between the planarity of the asphaltene condensed aromatic ring and the low-temperature crack resistance of asphalt materials is established to evaluate the low-temperature performance of asphalt materials.

5. The method for analyzing nanoscopic properties of asphaltene molecules based on quantum chemical calculation according to claim 1, characterized in that: The key nanoscopic parameters also include: molecular polarity parameters, which include: the dipole moment of the asphaltene molecule and the asphaltene molecular polarity index MPI, wherein the dipole moment of the asphaltene molecule is used to reflect the overall polarity strength of the asphaltene molecule; the asphaltene molecular polarity index MPI is based on the electrostatic potential distribution on the surface of the asphaltene molecule to calculate the average value of the absolute value of the electrostatic potential, reflecting the strength of the internal polarity of the asphaltene molecule.

6. The method for analyzing nanoscopic properties of asphaltene molecules based on quantum chemical calculations according to claim 5, characterized in that: The dispersion behavior and interaction strength of asphaltene in asphalt materials are analyzed based on molecular polarity parameters, and a correlation between them and the viscosity properties of asphalt materials is established to evaluate the viscosity properties of asphalt materials.

7. The method for analyzing nanoscopic properties of asphaltene molecules based on quantum chemical calculations according to claim 1, characterized in that: The key nanoscopic parameters also include: frontier orbital energy levels and energy gaps. The frontier orbital energy levels include: the highest occupied molecular orbital HOMO energy level and the lowest unoccupied molecular orbital LUMO energy level of the asphaltene molecule, and the HOMO-LUMO energy gap value is calculated based on the highest occupied molecular orbital HOMO energy level and the lowest unoccupied molecular orbital LUMO energy level. The chemical stability and reactivity of the asphaltene molecule are determined based on the HOMO-LUMO energy gap value.

8. The method for analyzing nanoscopic properties of asphaltene molecules based on quantum chemical calculations according to claim 7, characterized in that: The active sites of asphaltene molecules are analyzed based on the frontier orbital energy levels and energy gaps, and a correlation is established between the active sites and the aging reaction rates of asphalt materials to evaluate the aging performance of asphalt materials.

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