2.3. Mesoscopic Model Construction and Parameter Calibration
The Abaqus software (version number 6.10) was applied, and based on the random aggregate placement algorithm, coarse aggregate with a particle size larger than 2.36 mm were placed according to the gradation, and the fine aggregate, mineral powder, and high viscosity asphalt were combined to form the asphalt mortar. The voids were generated, adopting the quartet-structure generation-set method, and the mutual interference between aggregates and voids was eliminated, so as to form a mesoscopic model of drainage asphalt mixture [
25,
26]. Due to the difference between the 3D and 2D void rates, based on the computed tomography (CT) scan results of PAC13 specimens, the void rate of the Mesoscopic model was set to be 11.5%. The 2D model of the PAC13 asphalt mixture has a dimension of 50 mm × 50 mm, and it has a fixed bottom boundary and free boundaries on both the left and right sides.
By conducting trial calculations to determine the grid size, significant differences were observed in the calculation results when the grid accuracy varied between 0.5 mm and 2 mm, indicating a significant effect of grid size. When the grid accuracy varies between 0.1 mm and 0.5 mm, the calculation results of the damage cloud map are basically equivalent, indicating that the size effect of the grid has been basically eliminated and stabilized. Taking into account factors such as the size, calculation accuracy, and efficiency of the mesoscopic model, a grid accuracy of 0.5 mm was selected. Due to the presence of some narrow and elongated mesh areas in the mesoscopic model, a mesh partitioning mode using triangular elements and free sweep was adopted to ensure the mesh quality. The dynamic explicit calculation was set in the analysis step to improve the convergence of the model calculation. Continuing to reduce the grid size results in a difference of less than 2% in the subsequent simulation results.
The original aggregate particles were divided from the inside out into two parts, that is, aggregate and interface, so as to construct the Mesoscopic models with aggregate–mortar interfaces. Considering the distribution of free and structural asphalt, the interface thickness of 0.1 mm was decided, and a four-phase composite model including the aggregate, mortar, interface, and voids was obtained. The Mesoscopic models with and without the interface are shown in
Figure 1.
The elastic constitutive parameters of high viscosity asphalt mortar were selected from the data at 20 °C and 10 Hz loading, with a modulus of 3500 MPa and Poisson’s ratio of 0.35 [
27,
28]. The tensile test was conducted to test the true stress–true strain curves of asphalt mortar, so as to calculate the plastic constitutive parameters. The Ductile damage model was applied, and the fracture strain was the plastic strain value corresponding to the stress peak on the stress–strain curve. The smaller the value, the earlier the material begins to suffer damage. Fracture energy is determined by integrating the descending phase of the curve, and the larger the value, the longer the damage development stage of the material and the better its ductility [
29,
30].
PAC13 is one of the most commonly used drainage asphalt upper layer materials, while PAC16 and PAC20 are only used as the middle surface layer materials in a few double-layer drainage pavements, with a relatively small application range [
31,
32]. Therefore, in the tensile test of asphalt mortar, basalt fine aggregate and high viscosity asphalt were applied, and PAC13 gradation and asphalt content in
Section 2.1 were selected to prepare asphalt mortar specimens. The size of the tensile test specimen is 20 mm × 10 mm × 50 mm, and the loading rate is 0.1 mm/s. Double-sided notches were pre-set in the middle of the specimen to ensure cracking in the middle, as shown in
Figure 2a. Compared with matrix asphalt mortar, the tensile process of high viscosity modified asphalt mortar is very close to that of metal at room temperature, and it also shows a “necking” phenomenon.
The tensile test results of the five specimens are shown in
Figure 2b. It can be seen that the development trends of various curves during the tensile test are roughly similar, and each specimen undergoes three stages of elasticity, plasticity, and damage. The first is the elastic stage, during which the stress–strain of the material exhibits a linear relationship. The second is the plastic development stage, during which the strain increases rapidly, but the stress increases slowly. When the stress reaches its highest value, it enters the damage stage, during which the stress begins to decrease with the development of strain, indicating that the material’s damage begins to accumulate. Finally, the stress drops until complete failure of the material. Therefore, the tensile cracking phenomenon and the strain–stress curves both show ductile damage characteristic like metal, so the Ductile Damage Model in Abaqus software was applied [
33,
34,
35].
In
Figure 2b, the stress–strain curve of specimen 4# has good continuity, and it is close to the mean of the results of other specimens. Therefore, the curve of specimen 4# was selected to calculate the plastic constitutive parameters of high viscosity asphalt mortar. It can be calculated that the fracture strain is 0.0343 and the fracture energy is 5.97 kJ/m
2.
The aforementioned elastic–plastic parameters were applied, and a finite element virtual tensile test was conducted, as shown in
Figure 2c. In the virtual test, the specimen size and loading parameters were the same as the actual ones. The elements at the center of the specimen section were selected to calculate the true axial strain and stress. As shown in
Figure 2d, the simulated and laboratory tested stress–strain curves are relatively close in the elastic, plastic, and damage stages. The relative difference (RD) of the two curves is calculated by Equation (4), where
is the strain (
)–stress (
) fold line obtained by linear interpolation of the simulated values,
is the strain (
)–stress (
) fold line obtained by linear interpolation of the laboratory tested values, and
is the maximum strain value. A lower RD value means lower difference between the simulated and laboratory tested curves.
The calculated RD value is 4.96%, which indicates that the average difference between the two curves is less than 5%. Although the 5% difference is acceptable, the point where the linear behavior of the elasticity zone of the curve obtained from the molecular simulation ends does not correspond to the point where the same linear behavior of the experimental curve ends. The above curve difference is related to the difference between the morphological and constitutive parameters of the microscopic model and the actual specimen, and it will be further discussed in our future studies.
Furthermore, according to Section T0713 in the Chinese specification of Standard Test Methods of Bitumen and Bituminous Mixtures for Highway Engineering (JTG E20-2011) [
22], the uniaxial compression creep test was conducted, and specimens were prepared according to the gradation and asphalt content of PAC13 mixture in
Table 1.
A constant load of 0.7 MPa was applied, and the strain–time curve during the loading process was recorded, with three parallel specimens. In addition, finite element simulation of uniaxial compression creep test was conducted, and the concentrated force was applied through the indenter on the top of the model.
The displacement of the indenter in the simulation was output to calculate the model strain, and it was compared with the measured strain curve, as shown in
Figure 3. The creep strain pattern of the simulated strain curve is similar in trend to the three laboratory tested curves, with a strain value error within 5%. In summary, the constructed microscale finite element model can be applied to simulate the elastic–plastic damage behavior of the drainage asphalt mixture under load.
According to the accelerated aging method in the T0734 section of the Chinese standard of JTG E20-2011 [
22], the high viscosity asphalt mortar prepared in
Section 2.3 was placed in an 85 °C oven for 1 day, so as to prepare the aged specimens. As in
Section 2.3, the tensile curves of the aged and unaged specimens were tested, as shown in
Figure 4. The calculated fracture strain after aging was 0.0242, and the fracture energy was 4.715 kJ/m
2. On this basis, five sets of parameters to were determined to characterize different aging stages of mortar, as shown in
Table 4.
2.5. Microscopic Molecular Interface Model
When there is no obvious destruction in the drainage asphalt mixture, water only exists in its void structure. However, when it is severely destructed, water enters the interface between the aggregate and mortar through cracks in the mortar, exacerbating the attenuation of interfacial adhesion. To investigate the molecular mechanism of the water influence on the interface, interface molecular models with or without water were both constructed, as shown in
Figure 6.
On the left side of the interface model, crystal cells of silica, alumina, or calcite were selected and placed. Silica and alumina are main components of common aggregates such as granite, basalt, and diabase, while calcite is the main component of limestone. On the right side of the interface model, the high viscosity asphalt models were placed, which is composed of asphalt, styrene–butadiene–styrene (SBS), and light oil molecules. The 12-component asphalt model was selected, and an n-octane molecule model was applied to represent the light oil. The chain SBS molecular fragments were built by the sequential polymerization of six styrene, three 1,3-butadiene, and six styrene molecules. According to the actual measured results of a certain high viscosity agent, the number ratio between SBS and light oil molecules was set to be 1:3, and the sum of their molecular masses accounted for about 12% of the total mass of high viscosity asphalt [
13,
38,
39,
40].
The Material Studio software (version number 4.0) was applied, and all of the calculations were conducted in the vacuum environment. After the molecule models were placed in the interface model crystals, the models were, firstly, geometrically optimized under the COMPASSII force field with 5000 iterations to eliminate the unreasonable structure of the system. Then, five cycles of the annealing process were conducted under the NVT (i.e., the number of atoms N, volume V, and temperature T of the model remained unchanged) ensemble at the temperature range from 598 K to 298 K to fully relax the model. Finally, the NVT ensemble was applied for 200 ps calculation at the required following simulation temperature to minimize the total energy of the models. The interface models after the above preprocessing were applied for further classical molecular dynamics simulation.