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31 records found

Journal article (2025) - Liang Xiong, Kai Liu, Huda A. Kadhim, Dongyu Niu, Yangming Gao, Xueyan Liu
Fatigue cracking is one of the most notable distresses in steel bridge deck pavement (SBDP), necessitating the development of high performance pavement materials to extend service life. In this paper, the fatigue resistance characteristics of natural rock asphalt (NRA)/SBS systematically evaluated. Twelve types of composite-modified asphalt binders were prepared by incorporating Iranian rock asphalt (IRA), Buton rock asphalt (BRA), and SBS as modifiers. IRA and BRA were added at 5 wt%, 10 wt%, and 15 wt%, while SBS was introduced at 2 wt% and 3 wt%. The modified asphalt binders subjected to time sweep (TS) test and linear amplitude sweep (LAS) test to comparatively analyze fatigue damage and fatigue life. DSR-C model was applied to calculate the fatigue crack length. The research also comparative evaluate differences and correlations between fatigue crack length indexes and conventional fatigue life indexes. The results showed that NRA enhanced the fatigue performance of modified asphalt binders. With the increase of NRA content, the fatigue properties of modified asphalt also become better. S3I15 is better than other composite modified asphalt binders in both fatigue life and fatigue cracking indexes, demonstrating that it offers the best resistance to fatigue damage. The fatigue cracking index calculated by the DSR-based cracking (DSR-C) model could effectively evaluate the fatigue performance of NRA/SBS composite modified asphalt binders. NRA/SBS composite modified asphalt could be widely used in steel bridge deck pavement. ...
Conference paper (2024) - Yingxue Zou, Anqi Chen, Shaopeng Wu, Yuanyuan Li, Yangming Gao, Serji Amirkhanian
The rapid development of economy has led to an increase of acid rain that can react with the bitumen physically and chemically, causing further damage to the bitumen properties. Therefore, the effects of acid rain on the chemical composition and rheological properties of bitumen at different depths were investigated in this study. Fourier transform infrared spectroscopy and dynamic shear rheometer tests were performed on the bitumen samples after immersion in acid rain. The results show that in the early stage of immersion, acid rain leads to carbonyl dissolution, reduction of complex modulus, increase of phase angle, and softening of bitumen, thus improving the fatigue cracking resistance. In the late stage of immersion, bitumen is gradually oxidized to form carbonyl group. The change degree of complex modulus and phase angle decreases, and the fatigue cracking resistance is weakened with time. The effect of acid rain on the fatigue cracking resistance fluctuates more for bitumen at 0~50 μm and is more stable for bitumen at 50~100 μm. ...
Conference paper (2024) - Shisong Ren, Xueyan Liu, Yangming Gao, Sandra Erkens
Elastomer/plastic compound-modified bitumen was created by adding reactive elastomeric terpolymer (RET) to plastic-modified bitumen, made of either high-density polyethylene (HDPE) or recycled polyethylene (RPE). The rheological properties of the modified bitumen were analyzed. The results indicated that RET elastomer improved high-temperature modulus, temperature insensitivity, anti-rutting properties, elastic recovery, and shear-resistance of both HDPE and RPE-modified bitumen. A high dosage of RET had a negative impact on the cracking resistance of plastic-modified bitumen, thus it is recommended to use 1wt% for optimal results. The increased elasticity in the bitumen was attributed to the creation of a polymer network by RET. ...
Journal article (2024) - Yangming Gao, Xueyan Liu, Shisong Ren, Eli I. Assaf Martinez-Streignard, Pengfei Liu, Yuqing Zhang
Bitumen fatigue resistance is critical to determine the overall fatigue performance and service life of asphalt pavements. However, the mechanisms responsible for fatigue damage of bitumen have previously not been well understood. Molecular dynamics (MD) simulation has recently emerged as a powerful computer-aided numerical technique to model the microscopic failure behaviours in materials. This study aims to use the MD method to investigate the molecular origin of bitumen fatigue damage. The molecular models of the virgin and aged PEN70/100 bitumen were firstly constructed based on their saturate, aromatic, resin and asphaltene (SARA) four fractions. An MD equilibrium was run on the developed bitumen models with the assigned interatomic potentials. Following an MD-based tensile simulation, a strain-controlled fatigue simulation was performed to study the nanostructure and damage behaviours of the virgin and aged bitumen under fatigue loading by calculating the stress-strain response, potential energy, molecular structure and nanovoid volumes. Furthermore, a rheometer measurement was also conducted to characterise the fatigue damage of the bitumen directly by a crack length at the macroscale. Results indicate that the bitumen molecules become unfolded and tend to align along the loading direction when fatigue loading was applied. The change in the molecular configuration helped the molecular chains move closer together and thus contributed to the reduction of the intermolecular interactions including the van der Waals and Coulombic energies. With the increasing load cycles, nanovoids were formed and grew in the bitumen through molecular rearrangement and movement, leading to microscopic fatigue damage of the bitumen. It was found that the aged bitumen produced more severe fatigue damage than the virgin bitumen, which was indicated by the MD-based nanovoid volume at the molecular scale and the DSR-based crack length at the macroscale. The findings from MD simulation provide a fundamental understanding of the molecular origin of fatigue damage, that cannot be experimentally detected for bitumen materials. ...
Journal article (2024) - Yuanyuan Li, Jun Li, Tao Bai, Anqi Chen, Dengjun Gu, Yangming Gao
Based on the efficient resource utilization of scrap tires, pyrolysis carbon black (PCB), and pyrolysis oil of waste tire (TPO), scrap tires' products were treated using dry styrene-butadiene-styrene (SBS) polymer modification of asphalt. The products of scrap tires, PCB and TPO, were handled using dry SBS polymer modification of asphalt based on the effective resource use of scrap tires. The consequences of scrap tires, PCB and TPO, were taken using dry SBS polymer modification of asphalt based on the effective resource use of scrap tires. PCB and TPO composite effect seriously degraded. Based on this, the impact of dry SBS polymer modification on the functionality of PCB-TPO-modified asphalt and the mechanism of modification was examined. According to the investigation, the SBS polymer was evenly distributed and fully developed in the asphalt mixture, which significantly enhanced the qualities of asphalt and the asphalt mixture and performed a positive role in the internal structure of the asphalt mixture. ...
Journal article (2023) - Jing Lu, Min Zhang, Jianlin Feng, Yangming Gao, Ye Yang, Yuanyuan Li, Linglin Li
The special environment conditions in high altitude areas leads to serious cracking and peeling of road hot-melt marking coatings. In order to improve the durability of marking paint, a durable hot-melt marking paint was designed by modifying the paint with toughening-agent, rheological agent, and anti-aging agent. The modification mechanism of the modified coating was revealed through TG and FTIR analysis. The low-temperature anti cracking, adhesion, and anti-aging properties of the modified coating were studied by low-temperature bending test, interlaminar shear test and UV aging test. Besides this, the workability of modified coatings was tested onsite. The results showed that the mass loss rate of the rheological agent is 0.15% at 240 °C, the modified coating had good thermal stability within the mixing temperature range of the coating. There was no chemical change between the modifier and the coating, which was a physical blend. The modified marking paint had good fluidity, softening point and drying time, but its compressive strength was slightly reduced. With the increase of the content of the toughener, the low temperature crack resistance and adhesion of the marking coating gradually increase. When the toughener is 5%, the flexural tensile strain of the marking coating beam increased by 79.1%, and the adhesion strength of asphalt concrete increased by 53.4%. The anti-aging agent can shield most of the UV radiation and improve the anti-aging property of the coating by about 30%. The field process validation achieved the expected results. The modifier coating has excellent low temperature crack resistance, adhesion, UV aging resistance, and other properties, and has good application prospects in harsh environment areas. ...
Journal article (2023) - Shisong Ren, Xueyan Liu, Ruxin Jing, Yangming Gao, Peng Lin, Sandra Erkens
Two types of elastomer/plastic compound-modified bitumen were developed by means of incorporating the reactive elastomeric terpolymer (RET) into the plastic (high-density polyethylene HDPE or recycled polyethylene RPE) modified bitumen and adding the wax residue (WR) into the bitumen/elastomer (crumb rubber CR or styrene–butadiene–styrene SBS) blends. The rheological properties, morphology microstructure and storage stability of these novel elastomer/plastic compound-modified binders were characterised. The results revealed that RET elastomer positively improved the high-temperature modulus, temperature insensitivity, rut resistant, elastic recovery and shear-resistance of HDPE- and RPE-modified bitumen. However, excessive RET dosage adversely influenced the cracking resistance of plastic-modified bitumen, and its optimum dosage was recommended as 1 wt%. Moreover, RET elastomer significantly strengthened the storage stability of HDPE and RPE-modified binders. The elasticity improvement effect of RET was attributed to the generated polymer network. On the other hand, adding WR limitedly deteriorated the rutting resistance and weakened the elastic recovery performance of elastomer (CR and SBS) modified bitumen. To ensure the low-temperature performance, the optimum level of WR was 2 wt%. Furthermore, the addition of WR promoted the compatibility and dispersion of CR and SBS modifiers in bitumen. ...
Journal article (2023) - Yangming Gao, Xueyan Liu, Shisong Ren, Yuanyuan Li, Yuqing Zhang
Surface energy is a key material property and can work as a crucial parameter in various mechanical models to predict the moisture sensitivity and fatigue damage of asphalt mixtures. The calculated surface energy values of the aggregate minerals strongly depend on their surface roughness. Therefore, it is very relevant for accurate calculation of surface energy to study the relationship between roughness and surface energy. This study aims to investigate the relationship between surface roughness and surface energy of aggregate minerals. Two minerals—quartz and calcite—were used for this study. The surfaces of the mineral specimens were treated to achieve four levels of roughness. Their surface roughness was described by three roughness parameters. Based on the sessile drop method, an optical tensiometer with a 3D topography module was employed to measure the contact angle and the surface energy of the minerals with different roughness. The influences of surface roughness on the contact angle and the surface energy were then analyzed. The results showed that the contact angle for both quartz and calcite decreases with the increasing surface roughness when it is less than 90° and increases when it is greater than 90°. The Wenzel equation can remove the effect of surface roughness on the contact angles of the minerals. The surface energy of quartz and calcite in the presence of roughness at the microscale would be underestimated when using the measured (apparent) contact angle. The corrected surface energy based on the Wenzel equation must be applied to represent the real surface energy of the minerals. ...
Journal article (2023) - Siyu Chen, Can Chen, Tao Ma, Chengjia Han, Haoyuan Luo, Siqi Wang, Yangming Gao, Yaowen Yang
Usage of asphalt mixture with poor gradation will most likely lead to pavement deficiency. There is a growing need for rapid and non-destructive methods to extract pavement aggregate gradation. In this study, a deep learning-based method that utilizes point clouds data for gradation extraction was proposed. Firstly, a data enhancement algorithm along with three data format conversion methods (aligned point cloud, voxel, and depth image) were proposed to preprocess the original collected point clouds. Subsequently, different neural network models were designed for each data format to extract gradation. Finally, a multi-feature fusion network was developed, which using extraction network as the backbone and additional auxiliary information. In the case study, the MAE loss of multi-feature fusion networks with PointNet, Vox-ResNet34 and GoogLeNet-v4 as the backbone respectively achieved 0.202, 0.142 and 0.046 on the test set, which means an estimation accuracy of more than 95% for the pavement aggregate gradation. ...
Journal article (2023) - Dongyu Niu, Zhao Zhang, Yangming Gao, Yuanxiao Li, Zhengxian Yang, Yanhui Niu
Cow dung waste has caused severe environmental pollution and public health issues in China. In this study, the cow dung residues were used as a cheap renewable fiber to modify asphalt binder, providing a new solution for the proper disposal of cow dung waste. Three cow dung fibers with two lengths were prepared using different treatments, including original cow dung fiber (CDF), surface treatments of cow dung fiber (STCDF) and alkali treatments of cow dung fiber (ATCDF). The physicochemical properties of CDF, STCDF and ATCDF were analyzed by scanning electron microscope (SEM) and thermogravimetry (TG). The viscidity, rheological properties and fatigue characteristics of CDF modified asphalt binders (CDFMA) were evaluated using Brookfield viscometer and dynamic shear rheometer. The results showed that the rough surfaces of STCDF and ATCDF improved their thermal stability. STCDF and ATCDF enhanced the resistance to permanent deformation under high temperature conditions of modified asphalt binder. STCDF modified asphalt binders exhibited the best viscosity and rheological performance. The increase of fiber length was positively correlated with the high temperature deformation resistance of CDFMA. CDF, STCDF and ATCDF inhibited fatigue cracking of modified asphalt binders compared to base asphalt binders. ATCDF modified asphalt binders exhibited higher fatigue life and smaller crack under the same cyclic loading. The increase in fiber length had a slight improvement on the fatigue resistance of modified asphalt binders. ...
Journal article (2023) - Baocun Shi, Quan Liu, Yangming Gao, Jiantao Wu, Jingya Chen
The occurrence of cohesive/adhesive hybrid failure at the bitumen-aggregate interface is widely acknowledged, however, the quantitative evaluation of the cohesion/adhesion proportion is relatively weak. This study explored cohesive/adhesive hybrid failure and provided a quantitative analysis of the proportion between cohesion and adhesion. For this reason, this study considered a variety of experimental factors that included temperature (5 °C, 15 °C, and 25 °C), mineral morphology (three mineral types and three surface textures), and measured film thickness (varying from 10 μm to 900 μm). By performing the bonding strength test, the strength was recorded and interface failure was accordingly captured. The results indicated that the cohesion/adhesion proportion varied significantly with the temperature, mineral morphology, and measured film thickness. In addition, it was found that bonding strength decreased with the increase in the film thickness and temperature, which can be well explained by variation in adhesion/cohesion proportion. Complete cohesive failure was observed when the film thickness increased beyond a critical value at a relatively high temperature. An additional noteworthy finding was the resemblance of a lunar crater for the failure interface at high temperatures, signifying the heterogeneous composition of the bituminous binder around the interface. ...
Journal article (2023) - S. Ren, X. Liu, Y. Gao, R. Jing, P. Lin, S. Erkens, H. Wang
This study aims to multiscale investigate the effects of rejuvenator type, temperature, and aging degree of bitumen on the diffusion behaviors of rejuvenators (bio-oil BO, engine-oil EO, naphthenic-oil NO, and aromatic-oil AO) in aged binders. The molecular dynamics (MD) simulation method is performed to detect the molecular-level diffusion characteristics of rejuvenators and predict their diffusion coefficient (D) parameters. At an atomic scale, the mutual but partial interfacial diffusion feature between rejuvenators and aged bitumen molecules is observed. Moreover, Fick’s Second Law well fits the concentration distribution of rejuvenator molecules in aged bitumen. The magnitude for D values of four rejuvenators varies from 10-11 to 10-10 m2/s, and the diffusive capacity order is BO > EO > NO > AO. Meanwhile, diffusion tests and dynamic shear rheometer (DSR) characterizations are employed to validate the MD simulation outputs. The experimental results in magnitude and order of D values agree well with MD simulation outputs. Lastly, the increased aging degree of bitumen exhibits a negative impact on the molecular diffusivity of BO, EO, and NO rejuvenators, while the D value of AO molecules enlarges as the aging level deepens. The underlying mechanism may be composed of the free volume fraction in aged bitumen and the intermolecular force between rejuvenator and aged bitumen molecules, which differs remarkably for various rejuvenators. ...
Review (2022) - S. Ren, X. Liu, P. Lin, Y. Gao, S. Erkens
The cohesive and adhesive performances of bituminous materials significantly affect the service life of asphalt pavement. The molecular dynamics (MD) simulation method has been proved as an effective tool to predict the thermodynamics parameters of different multisubstance and multi-phase bitumen models during different diffusion, self-healing, and interfacial interaction processes. This paper aims to comprehensively review the application cases of MD simulations on dynamic and interfacial bitumen systems. The diffusion behaviors of oxygen, moisture, and rejuvenator molecules in the bitumen matrix could be illustrated from MD simulations considering the influence of temperature, pressure, and humidity. Moreover, molecular mobility and distribution of bitumen molecules on the aggregate surface remarkably influenced the interfacial bonding level and moisture sensitivity. In addition, the molecularscale mechanism and evaluation indices for the self-healing potential of bitumen models were reviewed. Further, the representative bitumen-(moisture)-aggregate interfacial models, the corresponding evaluation parameters, and influence factors for the adhesive bonding strength in MD simulations were overviewed. Besides, the effects of bitumen components, aggregate type, moisture invasion, temperature variation, and pull-off tension rate on the adhesion performance of bitumen-aggregate models were summarized and discussed. This review can help us fundamentally understand the dynamic diffusion, self-healing behaviors, and interfacial characteristics of bitumen models at the atomic level and develop more potential functions of MD simulations in addressing the scientific issues of sustainable bituminous materials. ...
Journal article (2022) - Fu Wang, Hongbin Zhu, Yuanyuan Li, Dengjun Gu, Yangming Gao, Jianlin Feng, Benan Shu, Chao Li, Shaopeng Wu
Conventional asphalt mixture has poor microwave absorbing performance and microwave heating efficiency. Based on the characteristics of dielectric loss of scrap tire pyrolysis carbon black (PCB), it is proposed to improve the microwave absorbing performance and self-healing rate of bitumen. The phase composition and electromagnetic parameters of PCB were tested to reveal its microwave heating mechanism. The preparation parameters, heating characteristics and self-healing properties of PCB modified bitumen were studied through the dispersion uniformity test, microwave heating test and SCB test. The main phases of PCB are microwave absorbing carbon and silicon, indicating that PCB is a good electric loss microwave absorbing material. 40 min is the recommended mixing time of 15% PCB modified bitumen. PCB's dosage, microwave frequency and microwave heating time have significant effects on the microwave heating characteristics of PCB modified bitumen. PCB can improve high-temperature stability, thermal conductance, heat storage capacity and self-healing rate of bitumen. ...
Journal article (2022) - Jinming Yi, Jianlin Feng, Yuanyuan Li, Tao Bai, Anqi Chen, Yangming Gao, Fan Wu, Shaopeng Wu, Quantao Liu, Chuangmin Li
To meet the needs of the road industry for maintenance operations, a new cement emulsified bitumen mixture (CEBM) with early-strength, self-compacting, and room-temperature construction characteristics was designed. The strength formation mechanism of CEBM was revealed with a scanning electron microscope (SEM) and the surface free energy (SFE) theory. The mechanical properties and road performance of the CEBM were investigated extensively. The results show that before the demulsification of emulsified bitumen, the SFE of the bitumen–aggregate–water three-phase system was reduced due to the replacement of the bitumen–aggregate interface with water. The adhesion work between the emulsified bitumen and the aggregate is negative, which means the adhesion between the emulsified bitumen and the aggregate will not occur spontaneously due to the existence of water. The liquid emulsified bitumen improves the workability of the mixture and ensures that the mixture can be evenly mixed and self-compacted. After demulsification, the work of adhesion between the residual bitumen and the aggregate is positive, which means residual bitumen and aggregate can bond spontaneously. In addition, the hydration products of cement and aggregate form a skeleton, and the emulsified bitumen film wraps and bonds the cement and aggregate together, creating strength. The emulsified bitumen, cement content, and curing conditions have significant effects on the stability of CEBM. The recommended dosage of emulsified bitumen and cement is 8% and 8–10%, respectively. This material integrates the hardening effect of cement and the viscoelastic performance of bitumen and has good workability, mechanical properties, and road performance. Therefore, the CEBM is technically feasible for application to bitumen pavement. ...
Journal article (2022) - Yuanyuan Li, Jun Li, Chao Li, Anqi Chen, Tao Bai, Shimin Tang, Shaopeng Wu, Yangming Gao, Hongbin Zhu, Jianlin Feng
A self-compacting steel slag epoxy resin concrete (SERC) was designed with steel slag as aggregate and epoxy resin as binder for rapid repair of road expansion joints and pavement. At the same time, a group of self-compacting basalt epoxy resin concrete (BERC) with basalt as coarse aggregate and limestone as fine aggregate was set up as the control group. The element analysis and micro morphology of SERC and BERC were studied by X-ray fluorescence spectrometry (XRF) and scanning electron microscope (SEM) to reveal the strength-forming mechanism of the two epoxy resin concretes. The cube compression test and Marshall stability test were used to study the effect of the strength formation rate and temperature of SERC and BERC on the strength. In addition, the high-temperature stability, low-temperature crack resistance, water damage resistance, fatigue resistance and interlayer bonding properties of SERC and BERC were also studied. The results showed that both SERC and BERC have good mechanical properties, high temperature properties and good bonding properties, and the low-temperature crack resistance and fatigue properties of SERC are better than that of BERC. According to the verification of the actual project that has been in service for one year, SERC can be perfectly used for road expansion joints. ...
Journal article (2022) - S. Ren, X. Liu, S. Erkens, P. Lin, Y. Gao
The molecular dynamics (MD) simulation method is proved as an efficient tool to explore the intermolecular interaction between rejuvenators and aged bitumen, but the simple “singlemolecule” model of rejuvenator would bring the inaccuracy to simulation outputs due to a huge difference with its realistic multi-component chrematistic. This study aims to in-depth analyze the chemical components of four commonly-used rejuvenators with the Gas chromatographymass spectrometry (GC-MS) method, and propose their multi-component molecular models for the first time. Further, MD simulations are performed on the multi-component models of various rejuvenators to anticipate and compare their atomic-level properties. The GC-MS results reveal that the chemical components of petroleum-based rejuvenators are more complicated than the bio-oil (BO). The alkane, naphthenic, and aromatic molecules are the main constituents of engine-oil (EO), naphthenic-oil (NO), and aromatic-oil (AO) rejuvenators. The experimental density results validate the reliability of these multi-component molecular models of four rejuvenators. From the MD simulations outputs, there is a significant difference in the energetic indices, cohesive energy density (CED), solubility parameter δ, volumetric parameters, dynamic behaviors, structural indicators, expansion coefficient (α and β), and isobaric heat capacity (Cp) between the multi-component models of four rejuvenators. However,the multi-component molecular model of aromatic-oil based on the GC-MS method is not accurate because the polycyclic aromatic molecules with heavy-weight are not detected and considered. This study detects the difference in chemical components and thermodynamics properties between four rejuvenators and proposes their more realistic multi-component molecular models for further MD simulations on the rejuvenation of aged bitumen. ...
Journal article (2022) - Chao Zhang, Yiqiu Tan, Yangming Gao, Yongkang Fu, Jilu Li, Shuai Li, Xingye Zhou
The service performances of asphalt pavement, especially rutting, will be inevitably affected by climate change. However, existing studies have generally focused on the rutting depth and rutting life, and thus became insufficient for comprehensively evaluating the influence of climate change on rutting over the service life. A resilience assessment method for asphalt pavement rutting is developed to solve the above problem. First, the original resilience method is extended to fit the system whose performance level continues to decline. Then, the calculation formulas of rutting resilience are derived by combining the rutting prediction model and the level assessment model. Subsequently, the influence degrees of climate change in representative cities on rutting resilience are studied. The results suggest that neglecting climate change in rutting design of asphalt pavement will lead to insufficient resilience, especially in northern China. Furthermore, the predicted temperature under RCP8.5 should be employed for asphalt pavement design. ...
Journal article (2022) - Yangming Gao, Yuqing Zhang, Chao Zhang, Xueyan Liu, Ruxin Jing
Bitumen in asphalt pavements reacts slowly with atmospheric oxygen, resulting in oxidative ageing. This oxidative reaction is strongly dependent on the physical diffusion of the oxygen into the bitumen. This study aims to use molecular dynamics (MD) simulation to investigate the oxygen diffusion into the bitumen film and analyse the effects of anti-ageing compounds (AACs) on the oxygen diffusion. The MD diffusion simulations using a Polymer Consistent Force Field (PCFF) were conducted on a bitumen-air bi-layer model at different temperatures. Fick's second law was used to calculate the diffusion coefficient of the oxygen in the bitumen film. It is found that the oxygen diffusion coefficients ranged from 6.67 × 10−10 to 7.45 × 10−11 m2/s for the unmodified and AAC-modified bitumens at the simulating temperatures of 25, 50 and 100 °C. Irganox acid and DLTDP (Dilauryl thiodipropionate):furfural showed two different anti-aging mechanisms, i.e., reducing the oxygen physical diffusion and controlling the chemical oxidative reaction. Reducing the oxygen diffusivity by constructing a network in the bitumen to retard oxygen diffusion and increase the transport path is an efficient way to slow down the bitumen aging without the antioxidant consumption. This work proposed a MD-based computational approach, contributing to 1) determination of the oxygen diffusion coefficient of the existing bitumen that is extremely challenging for the experimental measurement and 2) instruction of developing new antioxidant. ...
Journal article (2022) - S. Ren, X. Liu, P. Lin, S. Erkens, Y. Gao
Molecular dynamics (MD) simulation is an advanced tool to explore the interaction mechanism between aged bitumen and rejuvenators at the nanoscale. However, the general MD molecular structures of rejuvenators led to the lower quantify and inaccuracy of the simulation outputs. This study aims at developing more realistic molecular models to represent the generic rejuvenators for MD simulation of aged bitumen recycling. Four types of rejuvenators (bio-oil, engine-oil, naphthenic-oil, and aromatic-oil) are characterized in terms of element analysis, functional groups distribution observed from Attenuated total reflectance-Fourier-transform infrared (ATR-FTIR) spectroscopy, and average molecular weight. Afterward, the average molecular structures of rejuvenators are determined and validated. Further, the MD simulations are performed to predict the energetic, dynamic, volumetric,
and structural properties of various rejuvenators. Based on the chemical characteristics, the average chemical formula of bio-oil, engine-oil, naphthenic-oil, and aromatic-oil is derived as C19H36O2, C22H44, C26H48, C30H40. From MD simulations, the ranking of density and glass transition temperature for four different rejuvenators is AO > NO > BO > EO, which is same as the experimental results. It proves that the established average molecular structures of four rejuvenators are reasonable. Various rejuvenators display different thermodynamics and structural properties. The aromatic-oil exhibits the highest potential energy, cohesive energy density, and solubility parameter. Besides, the order of expansion coefficient and diffusion coefficient of the four rejuvenators is the same as BO > EO > NO > AO, while the viscosity presents the opposite sequence. Moreover, the fractional free volume values follow EO > BO > NO > AO. The occurrence probability between bio-oil and aromatic-oil molecules is higher than engine-oil and naphthenic-oil. This study develops the representative average molecular models for generic rejuvenators and helps understand the difference in chemo-physical and thermodynamics properties among various rejuvenators. ...