Dynamics Simulation Method Research Articles

Preparation of adaptive bifunctional reconfigurable polymers and their sand carrying and drag reduction behaviour

AbstractIn order to solve the problem of drag reduction at the front end of shale fractures and sand carrying at the tail end with increased viscosity, the molecular dynamics simulation (MD) method was used to design polymer molecules and simulate the steric resistance, interaction potential energy, mean square displacement, and radial distribution function of the polymer. The polymer AM‐AMPS‐LMA‐DiC12AM (ASLC12) with better solubility, diffusion, and resistance reduction potential was obtained and synthesized. By scanning electron microscope (SEM) and viscoelastic analysis, ASLC12 has a stable mesh structure, good viscoelasticity, and shear resistance, and the mesh structure formed by it is in a dynamic equilibrium state of fracture‐reorganization under shear. We then analyzed the drag reduction, sand carrying, and salt resistance of ASLC12. When the concentration of ASLC12 is 0.09%, the sand‐carrying requirement is satisfied. When the concentration is 0.05%, the drag reduction rate can reach 74.1%, and the resistance reduction rate of ASLC12 in salt ion solution can still reach more than 62%. This shows that the polymer ASLC12 has better sand carrying, drag reduction, and salt resistance.

Gas-liquid interface properties of fluorocarbon and hydrocarbon surfactants and their mixed foams: Molecular dynamics simulations and experimental studies

This paper focuses on the gas-liquid interface characteristics of short-chain fluorocarbon surfactant FS-50 and hydrocarbon surfactant sodium dodecyl sulfate (SDS) and their mixed systems. The foam properties of SDS, FS-50, and their mixed solutions were experimentally determined. Then, based on the molecular dynamics simulation method, the interaction mechanism of surfactant molecules at the gas-liquid interface was simulated and analyzed by constructing a foam-liquid membrane system containing surfactant molecules and water molecules. The experimental results show that FS-50 can effectively enhance the foam stability when the concentration is lower than 0.16 wt% and the mixing ratio with SDS is not more than 1:1; the simulation results show that FS-50 can change the arrangement of SDS molecules at the gas-liquid interface. Simultaneously, there is a competitive adsorption phenomenon between FS-50 and SDS at the gas-liquid interface. The low mixing ratio FS-50 can increase the thickness of the gas-liquid interface of the mixed system and the ability of SDS to form hydrogen bonds with water, enhance the water-locking ability of SDS, and further improve the stability of the foam liquid film. The interaction mechanism between short-chain fluorocarbons and SDS surfactants at the gas-liquid interface was revealed by simulation, which provided theoretical guidance for optimizing the performance of the foam liquid film.

The tensile behaviors of Ag-Cu alloys with different Cu contents: Molecular dynamics simulations study

The Ag-Cu alloys have received attention due to their excellent electrical and mechanical properties. However, the analytical research on why the mechanical properties of the Ag-Cu alloys increase after a small amount of Cu atoms are added is still lacked. In this work, the classical molecular dynamics (MD) simulations method was used to establish the Ag-Cu alloy models with different Cu contents. The tensile deformation mechanism of Ag-Cu alloy at room temperature was revealed from the atomic scale through the analysis of the stress-strain behavior and the evolution of dislocations. During the simulations, the embedded atom method (EAM) potential was used to describe the interaction between Ag atom and Cu atom. The uniaxial tensile deformation and nanostructure evolution of Ag-3 at.% Cu, Ag-6 at.% Cu and Ag-10 at.% Cu alloy models at the temperature of 300 K and the strain rate of 0.02 Å/ps were studied in detail. Results show that the internal stress was generated due to the large lattice mismatch among Ag atom, Cu cluster and the grain boundary. It results in the formation of dislocation and the negative initial stress at the beginning stage of Ag-Cu alloy models under tension. The dislocation firstly nucleates at the grain boundary and the growth rate of dislocation is slow before the crack propagation, and the complex dislocation reactions also exist. With the increase of Cu content, the tensile strengths of Ag-Cu alloys also increase. Cracks mainly form at the intersection of multiple grains, and the fracture mode changes from the intergranular fracture to the intergranular fracture and transgranular fracture after the unstable propagation of cracks. Meanwhile, a plenty of Cu atoms are distributed in the form of clusters in Ag matrix. They hinder the slip of dislocation and slow the relative sliding between atomic layers, and thus finally improves the deformation resistance to the plastic deformation of Ag-Cu alloy. The study on the tensile deformation behavior of Ag-Cu alloy at room temperature has certain guiding significance for the practical production and application of the design of Ag-Cu alloy.

Playback method for dynamic star map simulation by fusing cosmic background radiation information

In this study, a playback method for dynamic star map simulation fusing cosmic background radiation information was proposed to improve the playback speed of star maps. The image distortion effect before and after the fusion of star maps and cosmic background radiation was evaluated using peak signal-to-noise ratios. The performance of the proposed and the global catalog traversal generation algorithms without cosmic background radiation simulation capability, as well as the indicators, were experimentally compared. The results showed that the average refresh rates of the view cone filtering star map fast-generation algorithm and the fusion playback algorithm of the star map and cosmic background radiation were 74.2 and 73.7 Hz, respectively. Compared with the entire catalog traversal generation algorithm, the instantaneous stability of the single-frame star map was improved by 3.045 and 3.305 times, respectively, and the consumed time consistency was improved by 4.646 and 5.068 times, respectively.

Molecular dynamics simulation study to investigate electrical properties of plumbene

ABSTRACT Plumbene, the new 2D structure of lead, single-layered with a hexagonal arrangement of atoms draws the attention of researchers around the globe. We have designed a plumbene sheet using multi-scale modelling i.e. nonequilibrium molecular dynamics (NEMD) simulation methods to determine the electrical properties of plumbene. The effects of varying sample sizes and temperatures on the electrical properties of plumbene using NEMD are studied here. It is observed from 298 K to 318 K electrical conductivity of plumbene ranges from 2.7792 × 10−14 S/m to 1.2012 × 10−13 S/m, with a dwindling nature. Almost static electrical resistivity from 298 K to 378 K is noticed, afterwards a sudden sharp increase till 398 K. The Lorenz number of plumbene from 298 K to 318 K shows reverse results with its electrical conductivity under similar experimental conditions. The electrical conductivity of plumbene sheets at 298 K with 600Å to 1050Å ranges from 0.17794 × 10−14 S/m to 4.7696 × 10−14 S/m. Only at 750Å sample size is a sharp jump is noticed. A reverse trajectory is observed for both electrical resistivity and Lorenz number of plumbene sheet samples. In these two cases, the sharp jump is observed at 1000Å. Our results will be helpful for the effective utilisation of plumbene in targeted applications of electrical engineering fields.

A Study on the Influence of Mobile Fans on the Smoke Spreading Characteristics of Tunnel Fires

Mobile fans, as flexible and convenient new longitudinal ventilation and smoke extraction equipment for tunnels, demonstrate more significant effectiveness in an emergency response to tunnel fires compared to traditional smoke extraction methods. This study employs computational fluid dynamics simulation methods, selecting two fire scenarios to investigate the effects of fan inclined angles and fan airflow volumes on the longitudinal temperature distribution and smoke back-layering length in tunnels. The results indicate that when using mobile fans for longitudinal ventilation in tunnels, at a lower fan airflow volume, the temperature distribution along the longitudinal axis is nearly symmetrical. The fire source and the fan installed in the upstream are within a certain range, and it is more effective to use the horizontal angle for longitudinal ventilation. As the fan airflow volume increases, the back-layering length significantly decreases (210,000 m3/h < V < 270,000 m3/h). However, as the fan flow volume continues to increase (270,000 m3/h < V < 300,000 m3/h), the reduction in the back-layering length becomes less pronounced, the smoke spread distance of the latter is only 11% of that of the former. Therefore, selecting appropriate fan airflow volumes and fan inclined angles them can effectively enhance the performance of tunnel smoke extraction systems. Moreover, by comparing with traditional fans, we find that mobile fans provide an alternative effective strategy during firefighting by allowing adjustments in distance from the fire source and fan inclination angles, enhancing fire suppression effectiveness while reducing energy losses. The research findings can serve as a reference for tunnel fire prevention design.

Immersed boundary method for dynamic simulation of polarizable colloids of arbitrary shape in explicit ion electrolytes.

We develop a computational method for modeling electrostatic interactions of arbitrarily shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion electrolytes and nonionic solvents. Our method computes the nonuniform polarization charge distribution induced in a colloidal particle by both externally applied electric fields and local electric fields arising from other charged objects in the dispersion. This leads to expressions for electrostatic energies, forces, and torques that enable efficient molecular dynamics and Brownian dynamics simulations of colloidal dispersions in electrolytes, which can be harnessed to accurately predict structural and transport properties. We describe an implementation in which colloidal particles are modeled as rigid composites of small spherical beads that tessellate the surface of the particle. The electrostatics calculations are accelerated using a spectrally accurate particle-mesh-Ewald technique implemented on a graphics processing unit and regularized such that the electrostatic calculations are well-defined even for overlapping bodies. We illustrate the effectiveness of this approach with a comprehensive set of calculations: the induced dipole moments and forces for individual, paired, and lattice configurations of spherical colloids in an electric field; the induced dipole moment and torque for anisotropic particles subjected to an electric field; the equilibrium ion distribution in the double layer surrounding charged colloids; the dynamics of charged colloids; and the behavior of ions in the double layer of a polarizable colloid under the influence of an electric field.

Nonadiabatic dynamical simulations to the radiative recombination of nonfullerene acceptor molecular excited states.

Improving the radiative recombination rate of nonfullerene acceptor (NFA) molecular excited states can help to promote their photoluminescence quantum yield and thus reduce the nonradiative energy loss in NFA-based organic solar cells. In this Letter, by developing a nonadiabatic dynamical simulation method, we clarify quantitative correlations of some typical characteristics of NFA molecules with their radiative recombination rates. For a single NFA molecule, the weakening of electron-phonon coupling and the strengthening of electron-push-pull potential can each improve the radiative recombination rate. For different NFA molecular aggregates, their radiative recombination rates are all reduced compared with a single molecule, where the A-to-A and A-to-D type J-aggregates have higher rates than D-to-D type H-aggregate. To further improve the radiative recombination rate of NFA molecular J-aggregates, we should increase the intermolecular distance, such as extending the side chain length.

Composition and Injection Rate Co-Optimization Method of Supercritical Multicomponent Thermal Fluid Used for Offshore Heavy Oil Thermal Recovery

Supercritical multicomponent thermal fluid injection is a new technology with great potential for offshore heavy oil thermal recovery. In the process of thermal fluid generation, the reaction conditions including temperature, pressure, and the organic mass concentration in the reaction material will significantly affect its composition and injection rate and will further affect the thermal recovery and development quality of heavy oil. However, there is a lack of relevant research on the variation rules and control methods of the composition and injection rate of supercritical multicomponent thermal fluids, resulting in a lack of technical mechanisms for effective optimization. To fill this gap, a reaction molecular dynamics simulation method was used to simulate thermal fluid generation under different temperatures, pressures, and organic mass concentrations. The changes in thermal fluid composition and yield with reaction conditions were studied, and a control model of thermal fluid composition and yield was established. The proportional relationship between the thermal fluid generation scale of an offshore heavy oil platform and the simulated thermal fluid generation scale is analyzed, and a collaborative optimization method of thermal fluid composition and injection rate in field applications is proposed. The results show the following: (1) The higher the mass concentration of organic matter, the higher the content of supercritical carbon dioxide and supercritical nitrogen in thermal fluids, and the lower the content of supercritical water. (2) The higher the temperature and pressure, the higher the thermal fluid yield, and the higher the organic mass concentration, the lower the thermal fluid yield. (3) The component fitting model conforms to the power function relationship, and the coefficient of determination R2 is greater than 0.9; the yield fitting model conforms to the modified inverse linear logarithmic function relationship, the determination coefficient R2 is greater than 0.8, and the fitting degree is high. (4) The ratio between the actual injection rate of thermal fluids in the mine field and the molecular simulated thermal fluid yield is the ratio of organic matter mass in the platform thermal fluid generator and organic matter mass in the simulated box. (5) Based on the composition and yield control model, combined with the simulation of the ratio relationship between yield and injection rate in the field, a collaborative optimization method of thermal fluid composition and injection rate was established. The research results can provide an effective technical method for predicting, controlling, and optimizing the composition and injection rate of supercritical multicomponent thermal fluids.

Numerical Study on the Operational Ventilation Patterns of Alternative Jet Fans in Curved Tunnels

In tunnel operation ventilation systems, the arrangement of jet fans plays a decisive role in ensuring ventilation efficiency. Curved tunnels, due to their unique radius of curvature, exhibit significant differences in fan installation parameters and jet flow field distribution compared to traditional straight-line tunnels. In order to investigate the distinct characteristics, this research utilized computational fluid dynamics (CFD) simulation methods to analyze the ventilation performance of both an innovative, adjustable jet fan system and conventional jet fans within the context of curved tunnel configurations. The findings reveal that by adjusting the horizontal deflection angle of the novel jet fan, the flow field distribution can be effectively optimized, and the jet effect can be enhanced, thereby improving ventilation efficiency. Compared to traditional jet fans, the novel fan demonstrates a significantly greater capability in flow field optimization, especially when its horizontal deflection angle is adjusted, showing a trend where the jet effect initially increases and then decreases, with the longitudinal impact range being adjustable within a range of 5 m to 25 m.

Pharmacophore‐Based Modeling, Synthesis, and Biological Evaluation of Novel Quinazoline/Quinoline Derivatives: Discovery of EGFR Inhibitors with Low Nanomolar Activity

AbstractThe main aim of this study is to obtain novel molecules that are more selective on cancer cells compared to healthy cells. For this purpose, four hit molecules are identified using 11 new pharmacophore hypotheses followed by scanning the in‐house database. Then, based on those hit molecules, the synthesis and analysis of four different series (three quinazolines and one quinoline series) are carried out, and their anticancer activity is investigated. Finally, by using molecular docking and dynamics simulation methods, binding mode and structure–activity relationship are examined. Among the quinazolin‐4(3H)‐one derivatives, those containing halogen atom are found to be potentially effective, while the best epidermal growth factor receptor (EGFR) inhibition and apoptosis induction are displayed by compounds containing 4‐amino‐1,2,4‐triazole moiety. Notably, four compounds (4h, 8d, 8l, and 8m) show EGFR inhibition activity at 5.298 ± 0.164, 5.46 ± 0.221, 2.670 ± 0.124, and 2.191 ± 0.908 × 10−9 m, their inhibitory activity is similar to or stronger than gefitinib (IC50: 4.169 ± 0.156 × 10−9 m). In addition, EGFR inhibitor concentration of 4g, 8e, and 8o is determined as 27588 ± 6.945, 52.41 ± 2.312, and 33657 ± 8.512 × 10−9 m. These findings indicate that generated pharmacophore hypotheses successfully determine new EGFR inhibitors. In conclusion, four novel compounds, more active than gefitinib with fewer side effects, are reached, and the structure–activity relationships are clarified.

Molecular Dynamic Simulations of the Physical Properties of Four Ionic Liquids

In this study, the molecular structure models of four ionic liquids were created, the reverse nonequilibrium molecular dynamics simulation (RNEMD) approach was used to predict their densities and viscosities, and their thermal conductivity was simulated using the non-equilibrium molecular dynamic simulation method (NEMD). The calculated results of ionic liquid densities were compared with the data in the literature; most of the variances are around 2.5%, and the maximum relative deviation was less than 6.27%; viscosity values were compared with the experimental data, with a maximum relative deviation of −8.96% and a minimum relative deviation of −2.72%. The simulated thermal conductivity has a good linear relationship with respect to temperature and pressure, which is in good agreement. This study provides a reference for molecular dynamics simulation to measure the physical properties of ionic liquids, which is important for the development of ionic liquids.

Methane Desorption-Diffusion Behaviors in Micropores of Coal under Different Water Displacement Pressures.

Hydraulic fracturing not only enhances the flow conductivity of coal seams but also transforms the CH4 adsorbed in coal seams into free CH4 and then outputs it via the desorption-diffusion process, thus improving the output quantity and efficiency of CH4. In this paper, taking the coal from Changping mine in Shanxi as the research object, the 3D macromolecule model of coal was established by using analytical test experiments, and the molecular dynamics simulation method of desorption and diffusion was applied to study the characteristics of methane desorption rate and diffusion behaviors under different driving water pressures through the parameters of gas-water concentration distribution, desorption and diffusion rates, and the interaction energies between the coal and the gas-liquid. The results show that the water drive can increase the desorption rate of methane. With the increase of methane adsorption pressure, the desorption effect of water drive becomes stronger and then weaker. The desorption effect of water drive was best when the methane adsorption pressure was 5 MPa and the pressure difference was 2 MPa. Generally, the water drive promoted the methane diffusion, but if the water drive time was too long, it formed a water plug, and the water drive methane inhibited the diffusion. In shallow reservoirs, water drive can obviously promote the desorption-diffusion of methane. The binding energy between CH4 molecules is mainly composed of the repulsive force, while that between water molecules is mainly the adsorption force. In the binding energy between CH4 molecules and coal structures, the van der Waals (VDW) force accounts for 99% of the effect; in the binding energy between water molecules and coal structures, the electrostatic force contributes 84% to ∼88% thereto. The VDW force is significantly influenced by the pressure, while the electrostatic force is slightly affected. As the water displacement differential pressure is increased, the binding energy between CH4 molecules and coal structures decreases.

Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear.

Although the reverse nonequilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against an unentangled melt of the Kremer-Grest type chain. The simulation results indicate that as the shear rate increases, the temperature and density become inhomogeneous. However, the average viscosity remains consistent with the results obtained using the SLLOD method under homogeneous temperature and density. We also confirm that the temperature-density inhomogeneity does not significantly affect polymer conformation.

Analysis of foaming mechanism and adhesion of foam rubberised asphalt from the perspective of molecular scale

ABSTRACT Rubberised asphalt faces challenges such as viscosity and construction energy consumption. These problems can be ameliorated by the use of foaming technology. However, existing studies lack a microscopic-level understanding of the foaming mechanism and interfacial properties of foam rubberised asphalt. Therefore, this study used molecular dynamics simulation methods to establish foam rubberised asphalt models and interface models. The models were analysed from the aspects of model density, energy change, molecular agglomeration behaviour and adhesion work. Results revealed that increased temperature and water consumption caused difficulties in the volumetric compression of the model. The diffusion and aggregation behaviour of water molecules altered the distribution of other molecules in the model, effectively reducing the viscosity of the rubberised asphalt without affecting the chemical structure. In the interfacial model, water molecules contribute to the migration of asphalt molecules to the mineral surface, which exists in two forms: aggregating within asphalt and diffusing to the interface. The interface water molecules enhance the electrostatic interaction between asphalt and minerals. However, due to the random nature of water molecule diffusion, it is difficult to form a regular layer of water molecules at the interface, which leads to failure of the adhesion work.

Evaluation and Analysis of Traditional Chinese Medicine Treatment of Bovine Viral Diarrhea/Mucosal Disease Based on Network Pharmacology and In Vitro Studies

Background Bovine viral diarrhea/mucosal disease (BVD-MD) is widely distributed worldwide. The disease causes serious economic losses to animal husbandry every year. Finding targeted antiviral drugs proves to be an effective strategy. Purpose This study was based on network pharmacology and in vitro studies to analyze the potential of traditional Chinese medicine (TCM) in the treatment of BVD-MD. Methods The intersection targets between TCM and the disease were identified. Network topology analysis and protein–protein interaction (PPIs) networks were performed. Intersection targets were analyzed for gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) enrichment. The molecular docking and molecular dynamics simulation methods were used to reveal the degree of binding of core components to key target genes. Characterization of the anti-Bovine viral diarrhea virus (BVDV) effect of TCM by cytotoxicity and in vitro studies. Results The results revealed the selection of five key Chinese medicines, along with 206 targets associated with BVD-MD. The toll-like receptor, PI3K-AKT, and tumor necrosis factor (TNF) signaling pathways were closely related to the five TCMs. AKT1, EGFR, HSP90AA1, and MAPK1 had good binding with quercetin, the core component of Chinese medicine. Molecular dynamics analysis showed that quercetin exhibited complex stability with AKT1. In vitro studies have demonstrated that the inhibitory effect of quercetin on BVDV is mainly in the initial phase. Quercetin inhibited the expression of AKT1. Conclusion The mechanism of BVDV inhibition by the core Chinese medicines is closely related to MAPK1, AKT1, TNF, and HSP90AA1, with the reduction of AKT1 ultimately affecting viral expression.

Molecular Insights into the Potential Anticancer Property of a Diimine-Diazo Molecule: A Molecular Docking and Molecular Dynamics Simulations Perspective

Cancer is a disease in which cells grow abnormally and uncontrollably and destroy body tissue, and it is one of the most important threats to human health. In this study, the interaction of a molecule containing imine and azo groups (DIDA) with tumor growth-related VEGFR2 (PDB ID: 2XIR) and EGFR (PDB ID: 1M17) proteins was investigated by molecular docking and molecular dynamics simulation methods. The molecular docking study revealed that the best binding occurred between DIDA-2XIR with a binding energy of -12.4 kcal/mol. Molecular dynamics simulation was used to verify the stability of the DIDA-2XIR complex. RMSD, RMSF, SASA, Rg parameters and number of hydrogen bonds obtained during molecular dynamics simulations showed that the DIDA-2XIR complex was stable at the molecular level. Our findings have made an important contribution to the understanding of the mechanism of interaction of the DIDA with VEGFR2 and support its availability as a potential VEGFR2 inhibitor.

Study on micro-deformation in micro-grinding of selective laser melting FeCoCrNi high-entropy alloy based on molecular dynamics

Microscopic deformation behavior is an important part of the study of micro-grinding processing. This paper investigates the removal mechanism in the micro-grinding of selective laser melting FeCoCrNiAl0.5 high-entropy alloy. The micro-grinding process is analyzed through simulation using the molecular dynamics simulation method. The study examines how the thickness of the undeformed chip and the grain size affect the microdeformation behaviors of shear strain, micro-grinding force, the evolution of dislocations, and microstructural transformation. The experimental results confirm that the molecular dynamics simulation model accurately predicts the micro-deformation behavior of FeCoCrNiAl0.5 high-entropy alloy during micro-grinding. The micro-deformation mechanism involves dislocation slip and twinning deformation, while the removal mechanism mainly includes the elimination of axial and dendritic crystals. During micro-grinding, the grinding force experiences small to large fluctuations, and the total length of dislocations gradually increases. As the undeformed cutting thickness increases, the micro-grinding force also gradually increases. Simultaneously, the type of dislocations and laminar dislocation nuclei increase, leading to growth in the total length of dislocations. The number of high shear strain atoms, the micro-grinding force, and the degree of fluctuation in the single crystal high-entropy alloy are higher than those in the polycrystalline material, but the total dislocation length is significantly smaller.

A molecular dynamics investigation of nano-twins and nano-precipitates effects in CoCrFeNi-based high-entropy alloys

Abstract This study systematically investigates the effects of twin boundaries and precipitates on the performance of CoCrFeNi HEAs matrix using molecular dynamics simulation methods. By constructing corresponding HEAs models and conducting simulations of their structural evolution and mechanical behavior at the nanoscale, the influence mechanisms of nanotwins (NTs) and nano-precipitates (NPs) on the mechanical properties of the material were explored through in-depth analysis of simulation results. The findings suggest that twin boundaries effectively impede the movement and slip of dislocations and stacking faults in the material. As a result, this enhances its mechanical properties and inhibits plastic deformation, ultimately improving its ductility. Meanwhile, precipitates also impact the material's performance, and the shape of precipitates may exert different effects on the material, while the phase interface between precipitates and the matrix can hinder the expansion of defects. The presence of twin boundaries can enhance the strengthening effect of precipitates, further improving the material's performance. This study provides a new perspective for understanding the relationship between the microstructure and mechanical properties of HEAs materials, offering important references for the design and optimization of HEAs materials.

Effect of salt erosion on interfacial adhesion of waste tire crumb rubber-modified asphalt mixtures: A molecular dynamics study

In this study, a wetting and migration model was established using the molecular dynamics simulation method. Through in-depth analysis of parameters such as contact angle, mean square displacement, and work of adhesion, the dynamic wetting and migration characteristics of salt solution were explored, and the damage mechanism of waste tire crumb rubber-modified asphalt mixtures under salt erosion was revealed. The results showed that compared with an aqueous solution, the salt solution was more likely to be adsorbed and dispersed on the asphalt surface. This exacerbated its damage. However, the presence of salt ions reduced the wetting effect of the solution on the aggregate surface and reduced the migration rate of the solution at the asphalt-aggregate interface. Significant diffusion of Na+ and Cl- ions occurs during salt solution migration, while SO42- ions mainly accumulate near the aggregate surface. In addition, salt solution migration alters the distribution of asphalt components. This further affects the interface adhesion effect. The inclusion of crumb rubber can effectively reduce the sensitivity of asphalt to salt solutions and enhance its hydrophobicity. Simultaneously, it enhances the adhesion strength and stability of the asphalt. This effectively obstructs the intrusion of water molecules and salt ions.