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This study is aimed at examining the mesoscopic mechanical response and crack development characteristics of asphalt mixtures using the three-dimensional discrete element approach via particle flow code (PFC). The material is considered an assembly of three phases of aggregate, mortar, and voids, for which three types of contact are identified and described using a modified Burgers model allowing for bond failure and crack formation at contact. The laboratory splitting test is conducted to determine the contact parameters and to provide the basis for selecting three different load levels used in the indirect tensile fatigue test and simulation. The reliability of the simulation is verified by comparing the fatigue lives and dissipated energies against those from the test. Under cyclic loading, the internal tensile and compressive force chains vary dynamically as a response to the cyclic loading; both are initially concentrated beneath the top loading strip and then extend downward along the loading line. The compressive chains are oriented roughly vertically and develop an elliptic shape as damage grows, while the tensile chains are mostly horizontal and become denser. An analysis based on the histories of the numbers of different contact types indicates that damage mainly originates from bond failures among the aggregate particles and at the aggregate–mortar interfaces. In terms of location, cracking is initiated below the loading point (consistent with observations from the force chains) and propagates downward and laterally, leading to the macrocrack along the vertical diameter. The findings provide a mesoscopic understanding of the fatigue damage initiation and propagation in asphalt mixture. [ABSTRACT FROM AUTHOR]

Recycle and reuse of waste asphalt materials in the pavement industry has brought tremendous contributions to the infrastructure sustainability and environmental preservation. The recent literature has suggested a great potential of plasticizers to be used for rejuvenating the oxidated paving asphalts. This study was aimed at assessing the rejuvenating effectiveness by rheological characterizations of two typical plasticizers, dibutyl phthalate (DBP) and tributyl citrate (TBC), selected based on the molecular structural differences. The underlying rejuvenating mechanisms were approached using molecular dynamics (MD) simulation, for probing the interactions between the plasticizers and oxidized asphaltenes and examining the outcomes in terms of deagglomeration. The results indicated that both plasticizers were highly effective in restoring the stiffness and elasticity properties as well as fatigue resistance of the aged asphalt. According to the simulations, the two plasticizers were able to deagglomerate the asphaltene associations. Owing to the high polarity and hydroxyl group, TBC appeared to be slightly more efficient in dissociating the asphaltenes, which explained its higher effectiveness in restoring the rheological properties as compared to DBP. Both the rheology and simulation results suggested that the plasticizers were rejuvenating instead of simply softening the aged asphalt. [ABSTRACT FROM AUTHOR]

• All dispersants considered acted in synergy with resins in peptizing asphaltenes. • Ionic liquid yielded the best dispersing power and the highest self-association. • Significant electron-withdrawing sites were main contributors to dispersing power. • Steric hinderance associated with molecular structure affected dispersing behavior. In confronting the global climate change, reusing waste asphalt materials stands out as a key strategy for the transportation sector to preserve natural resources and reduce the carbon footprint. Recycling additives or rejuvenators are usually required in this practice, especially for boosting the recycling rate. Given the imperative need for a general compositional design principle of rejuvenators, we previously proposed an innovative formulation concept by combining softeners with asphaltene dispersants, and reported that the use of dispersants largely reduced the total quantity of rejuvenators needed and thus would minimize the environmental impacts. The present study is aimed for probing the molecular mechanisms underlying this observation, with additional interest focused on the synergistic effect of the dispersants with resins and also on the impacts due to their self-association. Selection of representative materials consisted of three types of dispersants including an ionic liquid, a phenolic amphiphile, and an ester plasticizer, in combination with an aromatic oil as the softener. Long-time molecular dynamics (MD) simulation was employed to inspect the aggregation of asphaltenes. Quantum chemical (QC) computation was performed to provide insights into the source of different dispersing behaviors. The results indicated that the three dispersants all acted in concert with resins in dispersing asphaltenes. The dispersion characteristics of asphaltenes could be viewed as a net result of the two competing mechanisms of the dispersing capability and self-association of the dispersant used. The ionic liquid exhibited much higher propensity to self-association at increasing concentrations than the phenolic dispersant, and yet the optimum performance was achieved for both when they were added at low dosages. The ester plasticizer showed minimal self-association and yielded improved dispersion with increasing concentrations. In all cases, the dispersing functionality mainly originated from the presence or formation of significant electron-withdrawing sites, collectively due to the highly electronegative cation and anion, hydrogen bonding, and polar groups. Comparison of the dispersing power was also conducted from different perspectives. The findings are expected to provide molecular insights for formulating versatile and more environmentally benign asphalt rejuvenators. [ABSTRACT FROM AUTHOR]

• Rejuvenators were formulated by combining asphaltene dispersants with softeners. • All rejuvenation schemes effectively restored the rheology and moisture resistance. • Rejuvenated asphalts exhibited similar or better long-term performance than virgin. • Ionic liquid yielded the best dispersing efficiency and aromatic softener the least. • Polar groups and forming hydrogen bonding were speculated as primary contributors. The search and development of various asphalt rejuvenators have been following a trial-and-error methodology in essence; the imperative need of improved efficiency and versatility yearns for a general principle/framework of formulating rejuvenators. In this study, we propose one such formulation concept that rejuvenators can be designed by combining asphaltene dispersants (interacting with and dispersing asphaltenes) with softeners (diluting asphaltenes). This concept was preliminarily validated in an experimental program involving three rejuvenation schemes, namely using an aromatic softener alone (as the reference) and using it together with an ionic liquid or a phenolic compound (both acting as dispersants). Immediate and long-term rejuvenating effectiveness was evaluated based on viscoelastic properties, fatigue resistance, and moisture susceptibility. The results indicated that at respective optimum dosages, the three schemes all yielded satisfactory immediate performance of rejuvenation. After long-term aging, the rejuvenated asphalts demonstrated more desired viscoelastic characteristics in resisting high-temperature deformation and low-temperature cracking, and were more fatigue resistant, as compared to the virgin binder. Rejuvenation in all cases also recovered the moisture resistance nearly to the virgin level. Infrared spectrum analysis indicated that the performance restoration was accomplished by the agents blending physically with the aged binder, which decreased the concentrations of oxidation functional groups (carbonyl and sulfoxide). The incorporation of dispersants improved the aging resistance (in terms of high temperature viscoelasticity), and substantially reduced the need of aromatic softener while providing similar or better performance compared to using the softener alone, which would lead to pronounced environmental and economic benefits. The much higher dosage efficiency was ascribed to the capability of the dispersants in peptizing and dissociating the asphaltenes, as investigated by molecular dynamics simulations. The different dispersing behaviors of the additives were examined with reference to their chemical compositions and molecular structures. [ABSTRACT FROM AUTHOR]

Oxidative aging is an inevitable environmental factor that accelerates asphalt pavement deterioration. This study employed a molecular dynamics simulation to investigate the impact of aging on asphalt cement from the perspectives of thermodynamic properties, and diffusion and adhesion characteristics. Results indicate that aging increased bulk density from 1.008 to 1.081 g/cm3 and cohesive energy density by 15.6%, which was attributed to the promoted molecular polarity and intermolecular attractiveness. The enhanced molecular interactions also reduced molecular mobility, which led to an increase in the glass transition temperature by 30 K, suggesting that aging diminished the resistance of asphalt to thermal cracking. Simulations of the diffusion behaviors across different temperatures demonstrated that the Arrhenius relationship described well the temperature dependence of the diffusion coefficient, and that aging considerably slowed down the diffusion process as represented by Arrhenius prefactor D0, which dropped by 38.2%. The asphalt–aggregate adhesion was assessed using layered models with and without a water interlayer of different thicknesses. The adhesion was enhanced upon aging due to the significantly improved electrostatic interactions at the interface. Evaluation of the residual adhesion with the presence of interfacial water suggested that aging would raise the moisture susceptibility of asphalt pavement. The increase in molecular polarity was considered to be highly responsible for these aging consequences, and was thus further investigated via the electrostatic potential surface and dipole moment. [ABSTRACT FROM AUTHOR]

[Display omitted] • The plasticizers of DBP and TBC effectively restored the stiffness, relaxation capability, and crack resistance of the aged asphalt. • Both plasticizers lowered the glass transition temperature and broadened the transition region and linear viscoelastic relaxation spectrum. • TBC exhibited a stronger deagglomerating effect based on analytical characterizations and molecular dynamics simulations. • The higher rejuvenating effectiveness of TBC was due to its higher polarity and forming hydrogen bonds with asphalt molecules. Plasticizers are common additives used to enhance the flexibility and workability of polymer materials. Recent findings suggest a great potential for typical plasticizers being used as rejuvenators to recycle oxidized paving asphalts. This study investigated the rejuvenating effectiveness of two plasticizers via rheological evaluation and explored the underlying mechanism by analytical characterizations and molecular dynamics (MD) simulations. A conventional plasticizer dibutyl phthalate (DBP) and an environmentally friendly tributyl citrate (TBC) were selected given the discrepancies in their molecular structures. Both plasticizers were effective in restoring the rheological performance of the aged asphalt; TBC was relatively more efficient which was attributed to its higher molecular polarity and the formation of hydrogen bonds with the oxidized asphalt molecules. Analyses based on the gel permeation chromatography and differential scanning calorimetry suggested the capability of the plasticizers in dissociating the oxidized asphalt molecules and improving the molecular mobility. The improved molecular mobility was considered responsible for the reversing effect of the plasticizers, as compared to aging, in terms of widening the relaxation spectrum and broadening the glass transition region. The plasticizers' dissociating effect was confirmed and visualized in the simulations by inspecting their impacts on the spatial arrangement and distribution of the asphaltenes. [ABSTRACT FROM AUTHOR]

Asphalt concrete materials are known to exhibit pressure dependence in response to mechanical loading. However, for conventional dense-graded asphalt mixtures, only weak pressure sensitivity was noted in the relaxation spectrum, time-temperature shift factors, and low-temperature moduli. Given these facts, a triaxial linear viscoelastic characterization framework was developed, which consisted of a convenient experimental protocol for the confined dynamic modulus test and a modeling approach based on the 2S2P1D model. In this framework, the same relaxation spectrum and time-temperature equivalence were applied across all different confining conditions, while the pressure dependence was fully assigned to the equilibrium modulus. The resultant prediction errors in dynamic modulus were in general below or comparable to typical test variability. Numerical implementation of the modeling method in the time domain was accomplished via Prony discretization of the continuous relaxation spectrum, and was demonstrated via application to triaxial relaxation and creep data. The model's satisfactory performance suggested that the confining condition had an insignificant impact on the molecular processes occurring in the asphalt phase during relaxation, owing to the low aggregate mobility and thus minimal asphalt flow as restrained by the dense structure. Limitations of the proposed modeling scheme as well as methods available from the literature were revealed lastly upon asphalt concrete materials with unconventional gap and open gradations. • The test protocol included standard.|E*| test and confined only at the highest temperature • The modeling assumed a single relaxation spectrum and time-temperature equivalence. • Pressure dependence was solely assigned to the equilibrium modulus. • Asphalt molecular relaxation processes were pressure insensitive in the dense structure. • Unconventionally graded mixtures exhibited full-range pressure sensitivity. [ABSTRACT FROM AUTHOR]

The dynamic modulus is a key property determining the short- and long-term performance of asphalt pavement, and its strong dependence on confining pressure and material density (mixture compactness) has been clearly indicated in the literature. It is always challenging to reproduce three-dimensional in situ stress conditions in the laboratory. To alleviate this difficulty, in this study, a convenient experimental setup was developed, in which the lateral confinement was made present and variable as a concomitant reaction of the surrounding materials to the vertical loading. Three dense-graded mixtures were prepared to a set of four different densities and then subjected to the confined dynamic modulus test. The results indicated a significant dependence of the confined modulus on the three factors of temperature, frequency, and compactness and that the mixture with coarser gradation demonstrated a less sensitivity to these parameters. A mathematical model was developed for the dynamic modulus master curve unifying these factors by means of horizontal shifting due to the time–temperature superposition principle (validated against the variable confinement at different compactness) and the vertical shift factor as a function of reduced frequency and compactness. The adequacy of the model was demonstrated using the experimental data, and its potential application in field pavement compaction was discussed. [ABSTRACT FROM AUTHOR]

This study aims to explore the feasibility of using dry flue gas desulphurization ash (DFGDA) as a filler in asphalt pavements. Two DFGDA materials were added into the base asphalt with different mineral powder proportions to prepare asphalt mastic and mixture, and the pure mineral powder asphalt mastic and mixture were used as the blank control group to evaluate the properties of DFGDA-doped asphalt mastic and mixture. The results show that the addition of DFGDA can improve the high-temperature rheological property and reduce the low-temperature rheological property of asphalt mastic; similarly, the high-temperature stability of asphalt mixture can be greatly improved, while its low-temperature performance and water stability are reduced; despite these decreases, all outcomes still meet the requirements of relevant specifications. No chemical reactions are observed between DFGDA and asphalt, indicating that the physicochemical properties of fillers are responsible for the change in the properties of DFGDA-doped slurry and mixture. Notably, the DFGDA-added asphalt mixture does not bring additional negative effects to the environment. Based on cost analysis, the high-quality use of DFGDA in asphalt mixture can save direct material costs of about $920,000 per 100 kilometers of asphalt road construction. In summary, the application of DFGDA in the asphalt mixture can not only meet the basic performance requirements of asphalt pavements but also greatly save material costs and protect the environment. • The feasibility of using DFGDA as an alternative filler in asphalt was examined. • DFGDA decreased the asphalt mastic strain and enhanced rutting resistance. • DFGDA reduced the low temperature performance and water stability of mixture. • Asphalt mastic performance depends on the physicochemical properties of fillers. • The application of DFGDA can save material costs and protect the environment. [ABSTRACT FROM AUTHOR]

• Moisture damage was induced in the PAM via freeze–thaw (F-T) cycling. • The PAM strength decreased with F-T cycle following an exponential decay function. • At higher stresses the PAM exhibited higher fatigue dependence on moisture damage. • Predictive models were developed for the single- and two-stage IDT fatigue loading. • Miner's sum M < 1 for the H-L sequence and M > 1 for the L-H sequence. This study investigated the fatigue behavior of a porous asphalt mixture (PAM) considering the effect of moisture damage. The PAM was designed with a high-viscosity asphalt and target air void of 20%. Moisture damage was induced through freeze–thaw (F-T) conditioning with 1, 3, 5, 10, and 15 cycles, and was quantified in terms of loss in the indirect tensile (IDT) strength. The IDT fatigue test with the single- and two-stage loading patterns was employed. Results indicated that the strength decreased with the number of F-T cycles following an exponential decay function. Moisture damage rendered the PAM more susceptible to fatigue loading, and at higher stress levels the material exhibited higher fatigue dependence on moisture damage. In the S-N relationships established from the single-stage fatigue characterization, the role of moisture damage was incorporated into the intercept and slope as exponential functions. The two-stage characterization resulted in the Miner's sum M < 1 for the high-to-low loading sequence, and M > 1 for the low-to-high sequence. The power-law nonlinear damage rule was adopted, in which the dependence of the exponent on moisture damage was found to follow an exponential decay function. In the predictive models developed for both loading patterns, the effects of moisture damage and loading level were mathematically described in uncoupled forms, as a result of no moisture damage progression during fatigue loading. [ABSTRACT FROM AUTHOR]

• Dynamic responses of asphalt pavement in compaction were monitored using SmartRock. • Interaction characteristics between the steel drums and pavement surface were investigated. • The acceleration attenuation is normally distributed with the distance from the SmartRock. • A relationship was developed between the maximum acceleration and compaction degree. Compaction is the final critical step in the construction of asphalt pavements, but the dynamic response of the mixtures at the particle scale and its correlation with the compaction degree have received limited in-depth investigations. Based on the SmartRock sensor technique, this study is aimed for this inadequacy and to further understand the interaction characteristics (e.g., rolling speed, vibration range and contact width) between the steel drums and pavement surface during compaction at the particle scale. Meanwhile, the dynamic responses (i.e., acceleration frequency and amplitude) of the aggregates in the asphalt mixture were comprehensively investigated to establish the correlation between the acceleration amplitude and compaction degree of pavement. According to the results, the vibrating drum shows a higher compaction effectiveness than the driving drum in the z -direction. The acceleration frequency reflects the energy attenuation of vibration waves during vibrational compaction, and the attenuation of vibration acceleration is normally distributed with the distance from the SmartRock. Lastly, an empirical relationship was developed between the maximum acceleration and pavement compaction degree and can be used to provide reasonable estimations for the in-situ density. The findings are expected to shed light on the compaction mechanism of asphalt pavement, and to provide a potential approach/basis for improving the on-site quality control and decision-making during compaction. [ABSTRACT FROM AUTHOR]

• A comprehensive evaluation method was proposed for the interfacial characterization. • A clear boundary was noted between melamine formaldehyde (MF) and the asphalts. • MF achieved better blending with the neat asphalt than with the polymer modified. • Addition of MF enhanced the diffusion of all components in both asphalts. Various microencapsulation technologies involving different shell and core materials have been proposed in the literature for improving the asphalt mixture performance. The interfacial characteristics including adhesion between the microcapsule shell and asphalt largely determines the synergistic rheology of the blend. This study evaluated the impacts of melamine formaldehyde (MF) resin as the shell material on the interface and bulk properties of a neat and styrene–butadienestyrene (SBS) modified asphalt binders using the techniques of scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), and molecular dynamics (MD) simulation. The clear interface without voids or cracks revealed in the SEM images suggested good adhesion between MF and both asphalts. Satisfactory interfacial binding was also suggested in the FT-IT results. The absorption peak strength of the neat asphalt was higher than that of SBS modified asphalt, and the binding of MF with neat asphalt was stronger than with the modified. The modified asphalt exhibited a slightly lower compatibility due to the high difference in the solubility parameter between SBS and MF, 9.783(J/cm−3)0.5. Introduction of MF promoted self-association of the asphaltenes and enhanced the diffusion of all the four fractions in both asphalt systems. Diffusion of the asphaltenes in the neat and modified asphalts saw the highest enhancement, which was increased to 5.3915 and 3.7893 (10-10m2s−1), respectively. Increase in diffusion coefficient was attributed to the high polarity and mobility of the MF molecules. [ABSTRACT FROM AUTHOR]

• SENB test is simulated by DEM to assess fracture characteristics of asphalt mixture. • 16 different notch offset are simulated to study the influence by test and simulation. • 3D macroscopic crack morphology and the main crack deflection angle are visualized. • Crack propagation mechanism and contact fracture rule of SENB test is characterized. The single-edge notched bend (SENB) test has been widely employed to characterize the low-temperature fracture characteristics of asphalt mixtures. In this test, the pre-fabricated notch is typically fixed at the beam midline, but variation in its location has a significant impact on the resulted crack resistance. This study utilized the three-dimensional discrete element method (DEM) and evaluated the 16 SENB test configurations with different notch offset levels (i.e., the eccentric SENB test). The simulation results are interpreted using macroscopic parameters including crack morphology, main crack deflection angle, mixed-mode parameter and effective mixed-mode fracture toughness, and also from the mesoscopic perspective (crack propagation mechanism and contact fracture rule). The macroscopic analysis shows that the crack morphology can be categorized into three types: pre-notch bending crack, mixed-mode crack, and bottom bending crack, and that the main crack deflection angle is affected by the stress concentration at the crack tip caused by the top load and beam bending deformation. Moreover, the low-temperature crack resistance is affected by the degree of the beam bending deformation and microcrack damage evolution. The load mixing degree is mainly affected by shear stresses for the pre-notched bending crack and by tensile stresses for the mixed-mode crack. At the meso -level, the DEM model provides a realistic visualization of the crack propagation process and accurately captures the mesoscopic contact failure mechanism in the crack propagation process using crack fragments. This study provides a new approach to understand better various fracture mechanisms of asphalt pavement from both the macro- and meso -perspectives. [ABSTRACT FROM AUTHOR]