Scymol is a Python-based software package specifically designed to facilitate the setup and execution of molecular simulations in LAMMPS. It comes equipped with a user-friendly interface, which simplifies the process of initializing molecular systems and defining simulation parameters. Moreover, the software generates and executes LAMMPS simulation sequences, enabling researchers to establish comprehensive simulation schemes, such as heating or deformation cycles, in a single run. Through its successful application in diverse research projects and its modular design, Scymol demonstrates considerable promise as an indispensable tool for researchers aiming to carry out molecular dynamics simulations without sacrificing complexity or high-throughput capabilities in their methodologies.@en

The CR/SBS composite-modified asphalt (CR/SBS-CMA) is recognized for its excellent rutting and fatigue resistance, but with poor workability. Sasobit has been introduced as an additive to improve the workability of CR/SBS-CMA. This study aims to investigate the effects of Sasobit content on the storage stability and rheological properties of CR/SBS-CMA. The Brookfield viscosity tests were used to measure the viscosity of samples. The Fourier transform infrared spectroscopy (FTIR) tests were conducted to study the modification mechanism. The cigar tube and fluorescence microscopy (FM) tests were employed to study the storage stability of samples. The penetration, softening point, and ductility of samples were assessed. The rheological behaviors of samples were assessed through dynamic shear rheometer (DSR) tests and bending beam rheometer (BBR) tests. The test results indicate that Sasobit can effectively reduce the viscosity of CR/SBS-CMA. Sasobit can also improve the rutting resistance, fatigue resistance, and storage stability of CR/SBS-CMA. However, Sasobit negatively affects the low-temperature performance of CR/SBS-CMA, so its content should be lower than 3 % when applied in areas with low temperatures. This study will contribute to the reduction of energy consumption and greenhouse gas emissions during the construction of CR/SBS-CMA pavement.

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Developed by Delft University of Technology, the tri-component polyurethane modified cold binder (PMCB) displays impressive durability and strength in asphalt mixtures, showing promise as a reliable binder for cold in-place recycling. However, when applying PMCB for rapid, in-situ recycling, the presence of moisture in reclaimed asphalt pavement (RAP) poses a significant challenge. To address this, an innovative approach involving treatment of the wet RAP with Calcium dioxide (CaO) prior to the integration of PMCB was tested. Evaluation methods used included the Indirect Tensile Test (ITT), followed by the calculation of the Indirect Tensile Strength Ratio (ITSR) to assess moisture susceptibility. Furthermore, Cantabro tests were performed to determine the material loss under abrasion and weathering conditions. These assessments underscored the feasibility of this approach. The treatment of wet RAP with CaO has proven a viable strategy for rapid in-situ recycling with PMCB, contributing to sustainable pavement construction. In addition, the research identified that a 5.5% concentration of the PMCB binder maximizes structural integrity and performance in the considered RAP.

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The aging of asphalt pavements leads to less flexible asphalt mixtures that are prone to cracking and spalling. In this study, the relationship between lab and field aging was evaluated based on both theoretical asphalt aging models and practical asphalt and asphalt mixture performance tests. The results show that the corresponding field aging duration calculated using the mixture testing, especially the cracking test, is more conservative than the traditional aging models or binder rheological measurements. 5 and 12 days appear to simulate 16 and 38 years of field aging (in New Hampshire) for the top 12.5 mm pavement, respectively, based on the asphalt binder test results. In contrast, the theoretical aging model considers climatic conditions and suggests that 5 and 12 days simulate in-field aging of 6.2 and 15.0 years, respectively. The asphalt mixture test results indicate that the laboratory aging conditions simulate minimal field aging durations. This is because the damage to the asphalt pavement structure caused by climatic conditions and traffic loads is fully considered. This could be very useful for designing a more reliable and durable pavement incorporating intricate field conditions.

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The advent of computational techniques, particularly atomistic simulations, has lessened the dependency on physical experiments in various scientific fields. Yet, the preparation complexity for simulations using platforms like LAMMPS and GROMACS persists. We introduce SMI2PDB, a Python tool that automates molecular systems assembly from SMILES to PDB format, easing molecular dynamics simulation setups. SMI2PDB manages molecule configuration and quantification effortlessly, establishes stable conformers, applies random rotations, and positions them in a simulation box with a Sobol sequence to reduce overlaps. This script facilitates the rapid preparation of complex organic mixtures for use in simulations, enhancing the exploration of novel materials.@en

This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly accelerating Molecular Dynamics (MD) simulations of bitumen by 10 to 100 times. Key advantages include halving the particle count, eliminating complex hydrogen interactions, and decreasing the degrees of freedom of the molecules. Developed by mapping forces from an all-atom model to the centers of mass of UA model beads, the force field ensures accurate replication of energies, forces, and molecular conformations, mirroring properties like pressure and density. It features 17 bead types and 287 interaction types, encompassing various hydrocarbon molecules. The UA force field's stability, surpassing all-atom models, is a notable achievement. This stability, stemming from smoother potential energy surfaces, leads to consistent property measurements and improved stress tensor accuracy. It enables the extension of MD simulations to larger spatiotemporal scales, crucial for understanding complex phenomena such as phase separation in bituminous materials. This foundational work sets the stage for future developments, including refining parameters and introducing new bead types, to enhance the modeling capabilities of the force field, thereby advancing the application and understanding of bituminous materials.

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Cold in-place recycling is gaining more attention worldwide because of its lower energy consumption, while the normally used asphalt emulsion and foamed asphalt cannot meet this requirement of short traffic disturbance and road performance of the surface layer. In this research, a polyurethane-modified cold binder (PMCB) was designed and investigated for the fast and high-quality cold in-place recycling of reclaimed asphalt. For the first step, functional group analysis and fluorescent microscopy were used to reveal the curing process and the modification mechanism of the PMCB. Then a series of rheological tests were used to comprehensively evaluate the viscoelastic properties of the PMCB at different curing stages. Finally, the mechanical performance of the PMCB mortar sample was evaluated with the monotonic tensile test and tensile fatigue test. The results indicated that the polymerization reaction in the PMCB consisted of three reactions, and the urethane/urea linkage led to the formation of the polymeric network. The polyurethane polymeric network led to a significant increase in the complex modulus and a decrease of the phase angle. The PMCB also exhibits suitable viscosity at environmental temperatures, good relaxation properties at low temperatures, and less temperature sensitivity. Compared to the base asphalt and styrene butadiene styrene polymer modified bitumen mortar samples, the PMCB mortar samples showed significant advantages in tensile strength, dissipation energy, and tensile fatigue properties. Furthermore, the polyurethane-modified cold asphalt mixture (PMCM) showed better indirect tensile strength than the porous asphalt mixture with fresh aggregate and fresh asphalt binder when the curing time of the PMCM reached 6 h.

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This study systematically investigated the potential of waste carbon fibers (WCFs) as a sustainable solution in enhancing the multiple induction heating healing of asphalt mixture, thereby tackling two major concerns: the environmental impact of WCFs and the durability of asphalt pavement. Firstly, four groups of asphalt binder samples with different WCFs contents were prepared. The viscosity and workability of WCFs modified asphalt binder were analyzed. Next, asphalt mixture containing 2% steel fibers was prepared at the optimal WCFs content, while control groups without WCFs were prepared with 2% and 4% steel fibers content. A comprehensive study was conducted on the induction heating rate, effective heating depth and surface temperature cooling rules of the asphalt mixture. Finally, by conducting multiple “fracture-healing” tests, the influence of WCFs on the healing efficiency of asphalt mixture was analyzed. The results revealed that WCFs increased the viscosity of the virgin asphalt, but excessive WCFs content hindered the workability. The optimal WCFs content was determined to be 1% (by weight of asphalt binder). WCFs enhanced the thermal conductivity of the asphalt mixture, accelerating heating and improving vertical heat transfer while reducing surface temperature decline. During multiple “fracture -healing” processes, the inclusion of WCFs enhanced the mechanical strength of the asphalt mixture, improved its healing efficiency, and increased the number of healings. Even after five cycles, the specimen with the most damage still showed a fracture energy recovery rate (FERR) of over 30%. In conclusion, WCFs significantly enhanced the multiple induction heating healing efficiency of the asphalt mixture.

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Conventional Molecular Dynamics (MD) models of bitumen are built by homogeneously mixing molecules in a volume without considering that the molecules in bitumen are known to exhibit phase behavior and form distinctive molecular arrangements. These are known to have a significant impact in the behavior of bitumen, and considering their existence is paramount in producing improved representations of bitumen using computational models. This study explores whether MD models of bitumen that are conventionally assumed to be in equilibrium can still undergo significant phase separation over considerably long simulation times. It also aims to establish a more formal pathway to build and study models with highly heterogeneous arrangements of their molecules. Moreover, it aims to evaluate whether the presence of distinct morphologies have a significant impact in numerous physical properties of bitumen. The study shows that conventional and widely used models of bitumen exhibit significant molecular rearrangements over long times (>360 ns). It also shows that building heterogeneous morphologies is possible and result in energetically favorable conformations. Moreover, it proves that studying properties regularly used to validate MD models of bitumen (e.g., density) are insufficient in assessing the impact of different morphologies; more thorough methods are required to evaluate them.

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The film thickness of asphalt mixtures is critical for determining their performance and aging durability. However, understanding of the appropriate film thickness and its influence on performance and aging behavior for high-content polymer-modified asphalt (HCPMA) mixtures is still limited. This research aims to examine the relationship between film thickness, performance, and aging behavior of HCPMA mixtures in order to establish an optimal film thickness that ensures satisfactory performance and aging durability. HCPMA specimens with film thicknesses ranging from 6.9 μm to 17 μm were prepared using a 7.5% SBS-content-modified bitumen. Various tests, including Cantabro, SCB, SCB fatigue, and Hamburg wheel-tracking tests, were conducted to evaluate raveling, cracking, fatigue, and rutting resistance before and after aging. The key findings indicate that insufficient film thickness negatively affects aggregate bonding and performance, while excessive thickness reduces mixture stiffness and resistance to cracking and fatigue. A parabolic relationship between the aging index and film thickness was observed, suggesting that increasing film thickness improves aging durability up to a point, beyond which excessive thickness adversely impacts aging durability. The optimal film thickness for HCPMA mixtures, considering performance before and after aging and aging durability, falls within the 12.9 to 14.9 µm range. This range ensures the best balance between performance and aging durability, offering valuable insights for the pavement industry in designing and utilizing HCPMA mixtures.@en

This study investigates the impacts of rejuvenator type/dosage and the aging degree of bitumen on the chemical and rheological properties of rejuvenated bitumen, and propose critical chemo-rheological indicators for evaluating rejuvenation efficiency. Moreover, the potential connections between essential chemical and rheological indices of rejuvenator-aged bitumen blends are explored. Results indicate that chemical indices show linear relationships with rejuvenator dosage and vary depending on the rejuvenator type and aging level of bitumen. All rejuvenators can regenerate certain rheological parameters of aged bitumen to varying degrees, but cannot restore the crossover modulus (Gc). Various rheological indices exhibit different correlations with rejuvenator dosage and sensitivity degrees to the discrepancy in rejuvenator type and aging degree of bitumen. Critical chemical and rheological indicators are proposed based on their sensitivity levels to influence factors, with the aromaticity index (AI), carbonyl index (CI), and sulfoxide index (SI) as effective chemical indices and the complex modulus (G*), crossover frequency (fc), and high-temperature master curve area (AMH) as critical rheological indices for rejuvenation efficiency evaluation. The study finds that the magnitude of rejuvenation efficiency for four rejuvenators is Bio-oil > Engine-oil > Naphthenic-oil > Aromatic-oil, and the linear correlations between the critical chemical and rheological indices, together with their rejuvenation percentages, are significantly affected by the rejuvenator type and aging level of bitumen.@en

High-Content SBS Polymer Modified Asphalt Mixtures (HCPMA) combined with fibers have gained popularity in porous pavement construction due to their superior performance. Although the aging behavior of HCPMA has been extensively studied, the impact of fibers on performance and aging susceptibility remains unclear. This research investigates the influence of two representative fibers (lignin and polyester) on the raveling, cracking, fatigue, and rutting resistance of HCPMA before and after aging using Cantabro loss tests, SCB strength tests, SCB fatigue tests, and Hamburg Wheel-Tracking tests. The results indicate that in the original state, polyester fiber slightly enhances HCPMA performance, while lignin fiber shows limited or even adverse effects on cracking, raveling, fatigue, and rutting resistance. However, both fibers exhibit a more pronounced enhancement effect after short- and long-term aging. FTIR analysis reveals that fiber addition does not significantly impact bitumen oxidation and polymer degradation. The excellent properties of High-Content SBS Polymer Modified Bitumen (HCPMB) in the original state create a "masking" effect that conceals the enhancement effect of fibers, which becomes more evident after
long-term aging. Consequently, it is recommended that the performance evaluation and design of open-graded asphalt mixtures containing HCPMB be based on post-aging performance. @en

Terminal blended rubberized asphalt binder (TB) technology, which blends crumb tire rubber (CR) with asphalt under high interaction conditions, offers a promising waste tire recycling solution for pavement construction. By precisely controlling the degradation progress of CR, it is possible to prepare TB with specific property requirements. However, the degradation progress of CR and its impact on TB property during the TB preparation process remain ambiguous. This hinders the potential for efficient preparation of TB with specific property requirements. This study aims to understand the degradation progress of TB by analyzing binders, soluble fractions, and insoluble fractions obtained at various interaction durations. Microscopic analysis characterizes the chemical composition, morphology, and molecular weight distribution of insoluble and soluble fractions, while macroscopic analysis evaluates the solubility, viscosity, compatibility, and mechanical properties of binders. The results reveal that the degradation of CR during the preparation of TB consists of a desulfurization reaction, depolymerization reaction, and release behavior (carbon black and fillers). Depending on the degradation progress of CR, the interaction process can be classified into three stages: initial (desulfurization reaction dominant stage), middle (depolymerization reaction dominant stage), and last (release behavior dominant stage). The desulfurization reaction of CR is almost completed in the initial stage. The depolymerization reactions and release behavior occur throughout the process. The most pronounced depolymerization reactions occur in the initial stage for natural rubber and in the middle stage for synthetic rubber, while the most significant release behavior occurs in the last stage. Accordingly, in the initial stage, TB shows a rapid evolution in macro properties due to the significant development of degradation reactions, specifically, the notable improvement in viscosity, compatibility, and low-temperature properties, as well as the substantial deterioration in high-temperature properties. In the middle stage, the degradation reaction develops further but slower, with TB exhibits a further but slower evolution in macro properties. In the last stage, the degradation reaction is almost completed, and TB shows a gradual stabilization of macro properties. The findings are expected to achieve precise control of CR degradation progression, which offers the possibility of efficient preparation of TB with specific properties, thus advancing the application of CR in pavement engineering.

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With the increasing awareness of environmental protection and attention to resource reuse, the development of high-performance and degradable green biomass pavement materials attracts a lot of interest. Lignin and bio-oil effectively combined to play a synergistic role can improve various properties of asphalt and partially replace petroleum-based asphalt. Therefore, this paper aims to study the rheological and aging properties of bio-oil/lignin composite modified asphalt (OLMA) and determine the optimal dosage by Dynamic Shear Rheometer (DSR), Bending Beam Rheometer (BBR), and Fourier transforms infrared spectroscopy (FTIR) tests. From the DSR tests, it can be seen that OLMA can improve the high-temperature, fatigue, cracking, and relaxation performance of asphalt. BBR test obtained that OLMA can improve the asphalt's low-temperature performance and critical temperature. The method for evaluating the aging degree of composite modified asphalt was proposed. FTIR test results revealed that OLMA could reduce the increased rate of the aging index. The optimum dosage of 10% bio-oil and 20% lignin composite modified asphalt was determined. It proved that lignin and bio-oil are promising asphalt additives, modifiers, and replacements.@en

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.@en

With the increasing shortage of resources, the reuse of recycled asphalt pavements (RAP) in pavement engineering is considered as a sustainable technology. Challenges posed by common extraction and recovery methods may result in misjudgment of asphalt pavement performance. In this study, we investigate the optimization of extraction and recovery processes in recycled asphalt pavement (RAP) recycling, aiming to promote sustainable development within the pavement engineering sector. We prepared eleven asphalt samples to simulate common extraction and recovery scenarios, using virgin SBS-modified asphalt as a reference. Employing Fourier Transform Infrared (FTIR) analysis, thermogravimetric analysis (TGA), and Dynamic Shear Rheometer (DSR) testing, we assessed the samples' rheological and chemical properties. We pointed out three common but easily overlooked problems in the extraction and recovery process, namely residual mineral powder, residual trichloroethylene, and incomplete extraction. Residual mineral powder and trichloroethylene greatly influence extraction recovery accuracy; high-speed centrifugation effectively addresses trichloroethylene, but completely removing mineral powder remains challenging. Accurate evaluation of residual substances in recycled asphalt is achievable through FTIR, TGA, and rheological tests, providing valuable insights for material selection and processing. Additionally, it is crucial to fully recover the binder from RAP for precise performance evaluation, as the binder's interior exhibits lower aging levels compared to the surface. This aging heterogeneity should be considered when assessing RAP performance and developing effective rehabilitation strategies. Our findings hold significant implications for enhancing the efficiency and effectiveness of extraction and recovery processes in RAP recycling, ultimately contributing to sustainable development in pavement engineering.

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The goal of this study was to investigate the effect of styrene-butadiene-styrene (SBS) polymer on the aging properties of high-content terminal blend rubber modified asphalt (HCTBMA). All asphalt was tested for chemo-rheological properties using an attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) test, temperature sweep test, frequency sweep tests, and multiple stress creep recovery (MSCR) test. According to ATR-FTIR observations, SBS can retard the oxidation effect of HCTBMA during short-term aging, but its inhibitory effect is reduced during long-term aging. Furthermore, aging aggravates the degree of desulfurization of crumb rubber in HCTBMA as the SBS content increases. Compared with HCTBMA, neat asphalt has a lower elasticity at high temperatures and a higher elasticity at low temperatures. The addition of SBS to HCTBMA improves the elasticity of the material. The elasticity of HCTBMA decreases and then increases after aging, and SBS can reduce the aging degree of HCTBMA after aging. Moreover, based on Pearson correlation analysis, the correlation between the desulfurization of rubber and the degradation of polybutadiene in HCTBMA during aging is high.

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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.@en

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.@en