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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

WaFIRS, a Waveguide Far-IR Spectrometer: Enabling Space-Borne Spectroscopy of High-z Galaxies in the Far-IR and Submm

The discovery of galaxies beyond z approximately equal to 1 which emit the bulk of their luminosity at long wavelengths has demonstrated the need for high sensitivity, broadband spectroscopy in the far-IR/submm/mm bands. Because many of these sources are not detectable in the optical, long wavelength spectroscopy is key to measuring their redshifts and ISM conditions. The continuum source list will increase in the next decade with new ground-based instruments (SCUBA2, Bolocam, MAMBO) and the surveys of HSO and SIRTF. Yet the planned spectroscopic capabilities lag behind, primarily due to the difficulty in scaling existing IR spectrograph designs to longer wavelengths. To overcome these limitations, we are developing WaFIRS, a novel concept for long-wavelength spectroscopy which utilizes a parallel-plate waveguide and a curved diffraction grating. WaFIRS provides the large (approximately 60%) instantaneous bandwidth and high throughput of a conventional grating system, but offers a dramatic reduction in volume and mass. WaFIRS requires no space overheads for extra optical elements beyond the diffraction grating itself, and is two-dimensional because the propagation is confined between two parallel plates. Thus several modules could be stacked to multiplex either spatially or in different frequency bands. The size and mass savings provide opportunities for spectroscopy from space-borne observatories which would be impractical with conventional spectrographs. With background-limited detectors and a cooled 3.5 telescope, the line sensitivity would be better than that of ALMA, with instantaneous broad-band coverage. We have built and tested a WaFIRS prototype for 1-1.6 mm, and are currently constructing Z-Spec, a 100 mK model to be used as a ground-based lambda/DELTAlambda approximately equal to 350 submillimeter galaxy redshift machine.

Bradford, C. M.↗
NASA NTRS2007

A Scanning Hartmann Focus Test for the EUVI Telescopes aboard STEREO

The Solar TErrestrial RElations Observatory (STEREO), the third mission in NASA s Solar Terrestrial Probes program, was launched in 2006 on a two year mission to study solar phenomena like coronal mass ejections. STEREO consists of two nearly identical satellites, each carrying a suite of instruments that provide, among other data, simultaneous images of the Sun. One of these telescopes is the Extreme Ultraviolet Instrument (EUVI). There are two EUVI telescopes, one on each STEREO satellite (EUVI-A and EUVI-B). EUVI is a normal incidence, 98mm diameter, Ritchey-Chretien telescope designed to obtain wide field of view (approx.1deg) images of the Sun at short wavelengths (approx.20nm) using a CCD detector. The telescope entrance aperture is divided into four quadrants by a mask near the secondary mirror spider veins. A mechanism that rotates another mask allows only one of these sub-apertures to accept light from the Sun during an observation. The EUVI is thus four co-aligned, off-axis telescopes. Each off-axis segment on the primary and secondary mirrors has a different extreme ultraviolet coating stack. Furthermore, the aperture select mechanism is synchronized with a filter wheel mechanism near the CCD detector. The EUVI contains no focus mechanism. Models predict that the difference in on-orbit operating temperature and ambient clean room conditions yield a "best focus" difference between integration and operation of approx. 0.2mm.

Ohl, R.↗
DOE OSTI2025

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗
NASA NTRS1982

Modeling stiffness loss in boron/aluminum below the fatigue limit

Boron/aluminum can develop significant internal matrix cracking when fatigued. These matrix cracks can result in a 40 percent secant modulus loss in some laminates, even when fatigued below the fatigue limit. It is shown that the same amount of fatigue damage will develop during stress or strain-controlled tests. Stacking sequence has little influence on secant modulus loss. The secant modulus loss in unidirectional composites is small, whereas the losses are substantial in laminates containing off-axis plies. A simple analysis is presented that predicts unnotched laminate secant modulus loss due to fatigue. The analysis is based upon the elastic modulus and Poisson's ratio of the fiber and matrix, fiber volume fraction, fiber orientations, and the cyclic-hardened yield stress of the matrix material. Excellent agreement was achieved between model predictions and experimental results. With this model, designers can project the material stiffness loss for design load or strain levels and assess the feasibility of its use in stiffness-critical parts.

Johnson, W. S.↗
NASA NTRS1983

Modeling stiffness loss in boron/aluminum laminates below the fatigue limit

Boron/aluminum can develop significant internal matrix cracking when fatigued. These matrix cracks can result in a 40 percent secant modulus loss in some laminates, even when fatigued below the fatigue limit. It is shown that the same amount of fatigue damage will develop during stress or strain-controlled tests. Stacking sequence has little influence on secant modulus loss. The secant modulus loss in unidirectional composites is small, whereas the losses are substantial in laminates containing off-axis plies. A simple analysis is presented that predicts unnotched laminate secant modulus loss due to fatigue. The analysis is based upon the elastic modulus and Poisson's ratio of the fiber and matrix, fiber volume fraction, fiber orientations, and the cyclic-hardened yield stress of the matrix material. Excellent agreement was achieved between model predictions and experimental results. With this model, designers can project the material stiffness loss for design load or strain levels and assess the feasibility of its use in stiffness-critical parts. Previously announced in STAR as N82-24298

Johnson, W. S.↗
NASA NTRS1991

Tandem concentrator photovoltaic array applied to Space Station Freedom evolutionary power requirements

Additional power is required to support Space Station Freedom (SSF) evolution. Boeing Defense and Space Group, LeRC, and Entech Corporation have participated in the development of efficiency gallium arsenide and gallium antimonide solar cells make up the solar array tandem cell stacks. Entech's Mini-Dome Fresnel Lens Concentrators focus solar energy onto the active area of the solar cells at 50 times one solar energy flux. Development testing for a flight array, to be launched in Nov. 1992 is under way with support from LeRC. The tandem cells, interconnect wiring, concentrator lenses, and structure were integrated into arrays subjected to environmental testing. A tandem concentrator array can provide high mass and area specific power and can provide equal power with significantly less array area and weight than the baseline array design. Alternatively, for SSF growth, an array of twice the baseline power can be designed which still has a smaller drag area than the baseline.

Fisher, Edward M., Jr.↗
NASA NTRS1999

Significance of Landsat-7 Spacecraft Level Thermal Balance and Thermal Test for ETM+Instrument

The thermal design and the instrument thermal vacuum (T/V) test of the Landsat-7 Enhanced Thematic Mapper Plus (ETM+) instrument were based on the Landsat-4, 5 and 6 heritage. The ETM+ scanner thermal model was also inherited from Landsat-4, 5 and 6. The temperature predictions of many scanner components in the original thermal model had poor agreement with the spacecraft and instrument integrated sun-pointing safehold (SPSH) thermal balance (T/B) test results. The spacecraft and instrument integrated T/B test led to a change of the Full Aperture Calibrator (FAC) motor stack "solar shield" coating from MIL-C-5541 to multi-layer insulation (MLI) thermal blanket. The temperature predictions of the Auxiliary Electronics Module (AEM) in the thermal model also had poor agreement with the T/B test results. Modifications to the scanner and AEM thermal models were performed to give good agreement between the temperature predictions and the test results. The correlated ETM+ thermal model was used to obtain flight temperature predictions. The flight temperature predictions in the nominal 15-orbit mission profile, plus margins, were used as the yellow limits for most of the ETM+ components. The spacecraft and instrument integrated T/B and TN test also revealed that the standby heater capacity on the Scan Mirror Assembly (SMA) was insufficient when the Earth Background Simulator (EBS) was 1 50C or colder, and the baffle heater possibly caused the coherent noise in the narrow band data when it was on. Also, the cooler cool-down was significantly faster than that in the instrument T/V test, and the coldest Cold Focal Plane Array (CFPA) temperature achieved was colder.

Choi, Michael K.↗
NASA NTRS1995

Parametric studies of stitching effectiveness for preventing substructure disbond

A methodology is desired that will allow a designer to select appropriate amounts of through-thickness reinforcement needed to meet design requirements. The goal is to use a relatively simple analysis to minimize the amount of testing that needs to be performed, and to make test results from simple configurations applicable to more general structures. Using this methodology one should be able to optimize the selection of stitching materials, the weight of the yarn, and the stitching density. The analysis approach is to treat substructure disbond as a crack propagation problem. In this approach, the stitches have little influence until a delamination begins to grow. Once the delamination reaches, or extends beyond a stitch, the stitch serves to reduce the strain-energy-release-rate (G) at the crack tip for a given applied load. The reduced G can then be compared to the unstitched materials toughness to predict the load required to further extend the crack. The current model treats the stitch as a simple spring which responds to displacements in the vertical (through-thickness) direction. In concept, this approach is similar to that proposed by other authors. Test results indicate that the model should be refined to include the shearing stiffness of the stitch. The strain-energy-release-rate calculations are performed using a code which uses interconnected higher-order plates to model built-up composite cross-sections. When plates are stacked vertically, the interfacial tractions between the plates can be computed. The plate differential equations are solved in closed-form. The code, called SUBLAM, was developed as part of this section in one dimension. Because of this limitation, rows of stitches are treated as a two-dimensional sheet. The spring stiffness of a row of stitches can be estimated from the stitch material, weight, and density. As a practical and conservative approach, we can assume that the stitch is bonded until a crack passes the stitch location. After the crack passes, it is fully bonded. A series of tests were performed to exercise this methodology and incorporated an attached flange such that the sudden change in thickness initiated a delamination. The analysis was used to estimate the materials' critical G from that of the unstitched specimens. With this data, a prediction was made for the load required to delaminate the stitched specimens. Using the methodology, design charts have been created for simplified geometries. These charts give stitch force, along with G(sub 1) and G(sub 2) as as function of the stitch spring stiffness. Using the charts, it should be possible to determine the stitch spring stiffness and strength required to reduce the G to a desired level. From these parameters, the actual stitching material, weight, and density can be computed.

Flanagan, Gerry↗
DOE OSTI2022

Process intensification for generating and decomposing formic acid, a liquid hydrogen carrier

We preview two processes that facilitate using formic acid (HCOOH) as a liquid hydrogen carrier to store renewably-generated electrical energy and then release it to generate electrical power cleanly for backup or emergency applications. First, we show that simultaneously oxidizing an organic solute (typically a waste stream) can assist the electrochemical synthesis of formic acid by lowering the cell potential. The electrolyser comprises a hybrid 3-chamber PEM stack that reduces CO₂ via a gas-diffusion cathode boosted by the oxidation of aqueous methanol. However, the extent of the boosting needs to be optimized across the whole operation of the cell. Next, we present results from an intensified reactor for decomposing formic acid back into H₂ and CO₂ at elevated pressure so that the H₂ can be used in a fuel cell. The reactor combines three operations: Vaporization of the formic acid, its decomposition, and separation of the product stream. Their close coupling affords energy savings and a compact design that could be mounted on a mobile skid. We briefly discuss the electrode catalyst that facilitates the first process and two thermally activated catalysts (Ir supported on covalent triazine framework and Pd supported on carbon) that enable the second process.

25 ENERGY STORAGE↗
DOE OSTI2020

Domain-specific compilers for dynamic simulations of quantum materials on quantum computers

Abstract Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-error rates and short decoherence times, however, NISQ computers can only produce high-fidelity results for those quantum circuits smaller than some given circuit size. Dynamic simulations, therefore, pose a challenge as current algorithms produce circuits that grow in size with each subsequent time-step of the simulation. This underscores the crucial role of quantum circuit compilers to produce executable quantum circuits of minimal size, thereby maximizing the range of physical phenomena that can be studied within the NISQ fidelity budget. Here, we present two domain-specific (DS) quantum circuit compilers for the Rigetti and IBM quantum computers, specifically designed to compile circuits simulating dynamics under a special class of time-dependent Hamiltonians. The compilers outperform state-of-the-art general-purpose compilers in terms of circuit size reduction by around 25%–30% as well as wall-clock compilation time by around 40% (dependent on system size and simulation time-step). Drawing on heuristic techniques commonly used in artificial intelligence, both compilers scale well with simulation time-step and system size. Code for both compilers is open-source and packaged into a full-stack quantum simulation software with tutorials included for ease of use for future researchers wishing to perform dynamic simulations of quantum materials on quantum computers. As our DS compilers provide significant improvements in both compilation time and simulation fidelity, they provide a building block for accelerating progress toward physical quantum supremacy.

Physics↗
DOE OSTI2022

Computer Science Research Needs for Parallel Discrete Event Simulation (PDES)

Historically, scientific computing efforts have demonstrated the clear need for, and effective use of, supercomputing with traditional time-stepped simulations. Nevertheless, there are several areas in the mission spaces of the U.S. Department of Energy and other agencies waiting to tap advanced computing research using a different, discrete event style of modeling, simulation, and analysis. These span a wide spectrum of applications including energy grid resilience, urban planning and policy, transportation science, building technologies, emergency response and planning, environmental impact analysis, computational epidemiology, Internet communications, cyber security, and cyber-physical systems, to name only a few. Even within traditional scientific applications, the role of discrete event modes of execution is increasing in the form of new event-based mathematical solvers such as quantized state integration methods and discrete-continuous hybrid system solvers. Co-design of advanced supercomputing hardware systems is another area that exploits discrete event simulation at its core for effective analyses. Complex systems, entity behaviors and interconnections play a significant role in all these applications, which are mapped to large-scale models with discrete event formulations. To make advancements in all the aforementioned scientific areas, many technical aspects need to be more thoroughly studied and deeply understood in parallel discrete event simulation (PDES). The unique dynamics inherent in a discrete event modeling approach, by their very nature, intersect and influence the entire stack of the computing system, including (a) the unique nature of the instruction sets exercised in PDES workloads without a predominance of high-precision floating point operations, (b) virtual time-constrained multi-threaded execution of many logical processes per processor, (c) extremely variable and difficult to predict network traffic characteristics, (d) interfaces and inter-dependencies with machine learning and artificial intelligence codes at higher software layers, and (e) highly challenging load balancing needs, especially in effectively accounting for accelerated/extremely heterogeneous computing in current and future high-performance computing systems. Efficient and accurate parallel execution of PDES workloads is also dominated by challenges in dealing with their asynchronous concurrency fundamentally present at the model level. Conservative synchronization, optimistic/speculative synchronization, and their hybrid schemes open new questions in fundamental computer science with respect to reversibility of computation and prediction (lookahead) of behaviors inherent within model codes. On the implementation front, there are relatively few scalable, general-purpose parallel discrete event simulators in the world, and even fewer have been studied on emerging hardware platforms. To enable scientific advances using PDES, the research needs in computer science must also be pursued and met in the intersection of the algorithmic and hardware-aware aspects of scalable PDES engines. This report is aimed at capturing a computer science-oriented view of this important area of research in PDES, presenting a sample of important applications with their inherent discrete event technology elements. Needs are outlined in core areas of parallel discrete event research as well as cross-cutting directions in computer science research that positively impact scientific advancements across several important application areas. A selection of priority research opportunities in advanced computing for PDES is identified to serve as reference for key research topics and their order of importance for scientific advancements.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2013

Silicon/Carbon Nanotube Photocathode for Splitting Water

A proof-of-concept device is being developed for hydrogen gas production based on water-splitting redox reactions facilitated by cobalt tetra-aryl porphyrins (Co[TArP]) catalysts stacked on carbon nanotubes (CNTs) that are grown on n-doped silicon substrates. The operational principle of the proposed device is based on conversion of photoelectron energy from sunlight into chemical energy, which at a later point, can be turned into electrical and mechanical power. The proposed device will consist of a degenerately n-doped silicon substrate with Si posts covering the surface of a 4-in. (approximately equal to 10cm) wafer. The substrate will absorb radiation, and electrons will move radially out of Si to CNT. Si posts are designed such that the diameters are small enough to allow considerable numbers of electrons to transport across to the CNT layer. CNTs will be grown on top of Si using conformal catalyst (Fe/Ni) deposition over a thin alumina barrier layer. Both metallic and semiconducting CNT will be used in this investigation, thus allowing for additional charge generation from CNT in the IR region. Si post top surfaces will be masked from catalyst deposition so as to prevent CNT growth on the top surface. A typical unit cell will then consist of a Si post covered with CNT, providing enhanced surface area for the catalyst. The device will then be dipped into a solution of Co[TArP] to enable coating of CNT with Co(P). The Si/CNT/Co [TArP] assembly then will provide electrons for water splitting and hydrogen gas production. A potential of 1.23 V is needed to split water, and near ideal band gap is approximately 1.4 eV. The combination of doped Si/CNT/Co [TArP] will enable this redox reaction to be more efficient.

Amashukeli, Xenia↗
NASA NTRSDate not supplied

Transient Optimization of a Gas Turbine Engine

Gas turbine engines are the primary power plants for modern commercial aircraft. Transients prompted by significant changes in thrust or power demand are common and unavoidable. Extreme transient scenarios such as those associated with a go-around during a landing attempt are possible and must be accounted for in the design of the engine and its controller. Engine transients tend to cause a reduction in compressor operability margin, which must be addressed by the engine control system and accounted for in the engine design to prevent events such as compressor stall/surge and combustor blow out. Transient operability concerns typically lead to compromises in the engine design that sacrifice efficiency and/or limit responsiveness. Transient operability is typically managed by logic that limits the fuel flow command. If this logic is not optimized, then the potential for valuable performance could be lost. This study presents a strategy for optimizing the transient limit logic and proposes a strategy for updating the control logic over the lifespan of the engine. The results demonstrate significant improvements in transient operability. For example, of the results at sea level static conditions demonstrated a 31% reduction in the usage of the high pressure compressor operability stack during a snap acceleration transient. Furthermore, a reinforcement learning algorithm is demonstrated to modify the transient logic as the engine degrades to minimize response time while respecting a prescribed compressor operability margin limit. A simple demonstration of the reinforcement learning algorithm resulted in a thrust response time reduction of ~11.8%.

transient↗
NASA NTRSDate not supplied

Transient Optimization of a Gas Turbine Engine

Gas turbine engines are the primary power plants for modern commercial aircraft. Transients prompted by significant changes in thrust or power demand are common and unavoidable. Extreme transient scenarios such as those associated with a go-around during a landing attempt are possible and must be accounted for in the design of the engine and its controller. Engine transients tend to cause a reduction in compressor operability margin, which must be addressed by the engine control system and accounted for in the engine design to prevent events such as compressor stall/surge and combustor blow out. Transient operability concerns typically lead to compromises in the engine design that sacrifice efficiency and/or limit responsiveness. Transient operability is typically managed by logic that limits the fuel flow command. If this logic is not optimized, then the potential for valuable performance could be lost. This study presents a strategy for optimizing the transient limit logic and proposes a strategy for updating the control logic over the lifespan of the engine. The results demonstrate significant improvements in transient operability. For example, of the results at sea level static conditions demonstrated a 31% reduction in the usage of the high pressure compressor operability stack during a snap acceleration transient. Furthermore, a reinforcement learning algorithm is demonstrated to modify the transient logic as the engine degrades to minimize response time while respecting a prescribed compressor operability margin limit. A simple demonstration of the reinforcement learning algorithm resulted in a thrust response time reduction of ~11.8%.

transient↗
NASA NTRSDate not supplied

Transient Optimization of a Gas Turbine Engine

Gas turbine engines are the primary power plants for modern commercial aircraft. Transients prompted by significant changes in thrust or power demand are common and unavoidable. Extreme transient scenarios such as those associated with a go-around during a landing attempt are possible and must be accounted for in the design of the engine and its controller. Engine transients tend to cause a reduction in compressor operability margin, which must be addressed by the engine control system and accounted for in the engine design to prevent events such as compressor stall/surge and combustor blow out. Transient operability concerns typically lead to compromises in the engine design that sacrifice efficiency and/or limit responsiveness. Transient operability is typically managed by logic that limits the fuel flow command. If this logic is not optimized, then the potential for valuable performance could be lost. This study presents a strategy for optimizing the transient limit logic and proposes a strategy for updating the control logic over the lifespan of the engine. The results demonstrate significant improvements in transient operability. For example, of the results at sea level static conditions demonstrated a 31% reduction in the usage of the high pressure compressor operability stack during a snap acceleration transient. Furthermore, a reinforcement learning algorithm is demonstrated to modify the transient logic as the engine degrades to minimize response time while respecting a prescribed compressor operability margin limit. A simple demonstration of the reinforcement learning algorithm resulted in a thrust response time reduction of ~11.8%.

transient↗
DOE OSTI2023

Design and implementation of I/O performance prediction scheme on HPC systems through large-scale log analysis

Abstract Large-scale high performance computing (HPC) systems typically consist of many thousands of CPUs and storage units used by hundreds to thousands of users simultaneously. Applications from large numbers of users have diverse characteristics, such as varying computation, communication, memory, and I/O intensity. A good understanding of the performance characteristics of each user application is important for job scheduling and resource provisioning. Among these performance characteristics, I/O performance is becoming increasingly important as data sizes rapidly increase and large-scale applications, such as simulation and model training, are widely adopted. However, predicting I/O performance is difficult because I/O systems are shared among all users and involve many layers of software and hardware stack, including the application, network interconnect, operating system, file system, and storage devices. Furthermore, updates to these layers and changes in system management policy can significantly alter the I/O behavior of applications and the entire system. To improve the prediction of the I/O performance on HPC systems, we propose integrating information from several different system logs and developing a regression-based approach to predict the I/O performance. Our proposed scheme can dynamically select the most relevant features from the log entries using various feature selection algorithms and scoring functions, and can automatically select the regression algorithm with the best accuracy for the prediction task. The evaluation results show that our proposed scheme can predict the write performance with up to 90% prediction accuracy and the read performance with up to 99% prediction accuracy using the real logs from the Cori supercomputer system at NERSC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Strong Rashba-Dresselhaus Effect in Nonchiral 2D Ruddlesden-Popper Perovskites

Chirality transfer from organic chiral molecules to lead halides is theorized as the origin of the strong Rashba-Dresselhaus effect causing large circular dichroism (CD) and circularly polarized luminescence (CPL) in metal halide perovskites (MHPs). In this report a concrete empirical evidence is provided that such strong CD and CPL can occur even in nonchiral 2D Ruddlesden-Popper perovskites (RPPs) (BA) 2 (MA) n-1 Pb n I 3n+1 (where MA = CH 3 NH 3 and BA = CH 3 (CH 2 ) 3 NH 3 ). The CD and CPL responses occurring at the excitonic transition of the MHPs are strongest (≈100 mdeg and 4.8%, respectively) when a single lead halide octahedral [PbI 6 ] 4- layer is repeatedly stacked between two nonchiral molecules BA + (n = 1). However, they are rapidly quenched as n increases. It is hypothesized that strong Rashba-Dresselhaus splitting in the 2D RPPs originates the strong CD and CPL signatures. Density functional theory calculations reveal that the large interlayer distortions in the inorganic layers at the organic/inorganic interface give rise to the strong Rashba-Dresselhaus splitting. A Rashba-Dresselhaus field of ≈600 and ≈50 mT for n = 1 and 2, respectively, is estimated by magnetic circular dichroism spectroscopy. The studies may have significant impact on designing 2D RPPs with large Rashba-Dresselhaus effects at room temperature for spintronic applications.

circular dichroism↗
DOE OSTI2026

Conserving asphalt resources: Rethinking rejuvenator performance evaluation through peptizing efficiency

Timely rejuvenation and restoration of asphalt are essential conservation practices that help preserve and extend the service life of roads, bridges, driveways, and parking lots. The performance of asphalt rejuvenators is often assessed based on their diffusion rates and softening power, yet these metrics alone fail to capture true rejuvenation potential. Here, this study integrates density functional theory (DFT) modeling with experimental analysis to show that rejuvenation effectiveness is primarily governed by molecular interactions with oxidized asphaltene nanoaggregates. DFT results revealed that amide- and unsaturated-chain compounds, such as hexadecanamide, oleic acid, and 9,17-octadecadienal, act cooperatively to disrupt π–π stacking and exfoliate asphaltene layers, reducing binding strength and enhancing dispersion. Unlike bulky, rigid molecules that remain trapped, these components remain mobile and repeatedly interact with multiple aggregation sites. Experimental validation using rheometry and FTIR confirmed that such molecularly compatible rejuvenators restore the binder flexibility and polydispersity, even when diffusion is relatively slow. Building on this mechanistic foundation, six rejuvenators (A2, A5, A7, A8, A9, and A10) were evaluated using a three-metric performance framework encompassing cracking resistance (Glover–Rowe parameter), UV stability, and surface hydrophobicity. Among the six rejuvenators evaluated, A9 exhibited the highest overall performance, reducing the Glover–Rowe cracking parameter by 85% (from 351 kPa to 53 kPa), demonstrating the greatest resistance to UV-induced aging with a stability index of 4.17 h·kPa⁻¹, and increasing surface hydrophobicity to a contact angle of 103.6°. Its superior performance is primarily attributed to its amide- and unsaturated-chain components, which act cooperatively to disrupt π–π stacking interactions and exfoliate asphaltene layers, thereby promoting molecular deagglomeration and enhancing long-term durability. These results shift the criteria for selecting rejuvenators: effective candidates must pair the electronic capability to unlock aged asphaltenes with sufficient structural stability to resist secondary aging and restore hydrophobicity. Restoring hydrophobicity is critical, as aging reduces the asphalt’s water repellency and increases water diffusion, which in turn accelerates moisture-related damage; consequently, a high-performing rejuvenator must effectively restore the binder’s hydrophobic characteristic. Collectively, these findings provide a framework for the rational design of next-generation of bio-based rejuvenators that enhance pavement longevity and promote long-term sustainability.

Aging↗