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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Direct Evidence for a Sequential Electron Transfer–Proton Transfer Mechanism in the PCET Reduction of a Metal Hydroxide Catalyst

Here, the proton-coupled electron transfer (PCET) mechanism for the reaction M ox -OH + e − + H + → M red -OH 2 was de-termined through kinetic resolution of the independent electron transfer (ET) and proton transfer (PT) steps. The reaction of interest was triggered by visible light excitation of [Ru II (tpy)(bpy′)H 2 O] 2+ , Ru II -OH 2 , where tpy is 2,2′:6′,2″-terpyridine and bpy′ is 4,4′-diaminopropylsilatrane-2,2′-bipyridine, anchored to In 2 O 3 :Sn (ITO) thin films in aqueous solutions. Interfacial kinetics for the PCET reduction reaction were quantified by nanosecond transient absorption spectroscopy as a function of solution pH and applied potential. Data acquired from pH = 5-10 revealed a stepwise electron-transfer proton-transfer (ET-PT) mechanism, while kinetic measurements made below the pK a (Ru III -OH/OH 2 ) = 1.3 were used to study the analogous interfacial reaction where electron transfer was the only mechanistic step. Analysis of this data with a recently reported multi-channel kinetic model was used to construct a PCET zone diagram and supported the assignment of an ET-PT mechanism from pH = 5-10. Ultimately, this study represents a unique example amongst M ox -OH/M red -OH 2 reactivity where the protona-tion and oxidation state of the intermediate was kinetically and spectrally resolved to firmly establish the PCET mechanism.

Charge transfer↗
DOE OSTI2023

Auxiliary sequential deposition enables 19%-efficiency organic solar cells processed from halogen-free solvents

High-efficiency organic solar cells are often achieved using toxic halogenated solvents and additives that are constrained in organic solar cells industry. Therefore, it is important to develop materials or processing methods that enabled highly efficient organic solar cells processed by halogen free solvents. In this paper, we report an innovative processing method named auxiliary sequential deposition that enables 19%-efficiency organic solar cells processed by halogen free solvents. Our auxiliary sequential deposition method is different from the conventional blend casting or sequential deposition methods in that it involves an additional casting of dithieno[3,2-b:2’,3’-d]thiophene between the sequential depositions of the donor (D18-Cl) and acceptor (L8-BO) layers. The auxiliary sequential deposition method enables dramatic performance enhancement from 15% to over 18% compared to the blend casting and sequential deposition methods. Furthermore, by incorporating a branched-chain-engineered acceptor called L8-BO-X, device performance can be boosted to over 19% due to increased intermolecular packing, representing top-tier values for green-solvent processed organic solar cells. Comprehensive morphological and time-resolved characterizations reveal that the superior blend morphology achieved through the auxiliary sequential deposition method promotes charge generation while simultaneously suppressing charge recombination. This research underscores the potential of the auxiliary sequential deposition method for fabricating highly efficient organic solar cells using environmentally friendly solvents.

14 SOLAR ENERGY↗
DOE OSTI2024

Native frames: An approach for separating sequential and concerted three-body fragmentation

Disentangling sequential and concerted three-body fragmentation has been a longstanding endeavor in studies of molecular dynamics. To accomplish this goal, we recently introduced a novel method to separate sequential from concerted breakup, where the sequential events are analyzed in their native frames [J. Rajput et al., Phys. Rev. Lett. 120, 103001 (2018)]. The essence of this method is the use of the Jacobi coordinates' conjugate momenta to reduce the dimensionality of the multibody fragmentation in combination with a clear signature for sequential breakup. To demonstrate this method, we employ coincidence momentum imaging to study the strong-field dissociative ionization of OCS into O + +C + + S + , which typically undergoes concerted fragmentation or sequential breakup involving either a metastable CO 2+ or CS 2+ molecule. We identify sequential breakup using a uniform distribution as a function of the angle between the conjugate momenta, associated with the first and second fragmentation steps, which is due to the rotation of the intermediate molecule in the fragmentation plane. Furthermore, by exploiting this uniform distribution, we separate the sequential and concerted distributions in any plot created from the measured momenta.

Atomic & molecular processes in external fields↗
DOE OSTI2023

Sequential Image Recovery Using Joint Hierarchical Bayesian Learning

Abstract Recovering temporal image sequences (videos) based on indirect, noisy, or incomplete data is an essential yet challenging task. We specifically consider the case where each data set is missing vital information, which prevents the accurate recovery of the individual images. Although some recent (variational) methods have demonstrated high-resolution image recovery based on jointly recovering sequential images, there remain robustness issues due to parameter tuning and restrictions on the type of sequential images. Here, we present a method based on hierarchical Bayesian learning for the joint recovery of sequential images that incorporates prior intra- and inter-image information. Our method restores the missing information in each image by “borrowing” it from the other images. More precisely, we couple sequential images by penalizing their pixel-wise difference. The corresponding penalty terms (one for each pixel and pair of subsequent images) are treated as weakly-informative random variables that favor small pixel-wise differences but allow occasional outliers. As a result, all of the individual reconstructions yield improved accuracy. Our method can be used for various data acquisitions and allows for uncertainty quantification. Some preliminary results indicate its potential use for sequential deblurring and magnetic resonance imaging.

Xiao, Yao↗
DOE OSTI2023

Decoding the EEG patterns induced by sequential finger movement for brain-computer interfaces

Objective In recent years, motor imagery-based brain–computer interfaces (MI-BCIs) have developed rapidly due to their great potential in neurological rehabilitation. However, the controllable instruction set limits its application in daily life. To extend the instruction set, we proposed a novel movement-intention encoding paradigm based on sequential finger movement. Approach Ten subjects participated in the offline experiment. During the experiment, they were required to press a key sequentially [i.e., Left→Left (LL), Right→Right (RR), Left→Right (LR), and Right→Left (RL)] using the left or right index finger at about 1 s intervals under an auditory prompt of 1 Hz. The movement-related cortical potential (MRCP) and event-related desynchronization (ERD) features were used to investigate the electroencephalography (EEG) variation induced by the sequential finger movement tasks. Twelve subjects participated in an online experiment to verify the feasibility of the proposed paradigm. Main results As a result, both the MRCP and ERD features showed the specific temporal–spatial EEG patterns of different sequential finger movement tasks. For the offline experiment, the average classification accuracy of the four tasks was 71.69%, with the highest accuracy of 79.26%. For the online experiment, the average accuracies were 83.33% and 82.71% for LL-versus-RR and LR-versus-RL, respectively. Significance This paper demonstrated the feasibility of the proposed sequential finger movement paradigm through offline and online experiments. This study would be helpful for optimizing the encoding method of motor-related EEG information and providing a promising approach to extending the instruction set of the movement intention-based BCIs.

Liu, Chang↗
DOE OSTI2024

Sequential formulation of all‐way coupled finite strain thermoporomechanics for largely deformable gas hydrate deposits

We develop a numerically stable sequential formulation of thermoporomechanics for largely deformable gas hydrate deposits, extended from the fixed stress split of infinitesimal transformation. Constitutive equations are based on the total Lagrangian approach for both flow and geomechanics, including dynamic full tensor permeability and thermal conductivity updated from the deformation gradient. For space discretization, we take the cell-centered finite volume and node-based finite element method for flow and geomechanics, respectively. Then, we propose a sequential implicit method for all-way coupled thermoporomechanics, where the nonisothermal multiphase flow problem of gas hydrates is solved implicitly first and then the geomechanics problem is solved implicitly at the next step. During solution of the flow problem, we fix the rate of first Pioal total stress for numerical stability as well as apply porosity correction and entropy correction to account for geomechanical effects. We test numerical examples where flow and geomechanics parameters are based on deep oceanic gas hydrate deposits. When applying depressurization, even though the results between the infinitesimal transformation and finite strain geomechanics are similar in the early stages due to small deformation, we find differences between them in the late times as deformation becomes large. Accordingly, permeability and thermal conductivity tensors become nonisotropic full tensors although they are initially isotropic. Furthermore, we identify numerical stability of the developed sequential method from the test cases that exhibit the highly complex coupled gas hydrate systems with large deformation. Thus, the proposed sequential formulation can be applied in largely deformable gas hydrate systems.

42 ENGINEERING↗
DOE OSTI2025

A sequential Attacker-Defender game for distribution systems resilience enhancement against extreme weather events

Improving distribution system resilience against frequent extreme weather events is important for reliable power system operations. Especially when dealing with events such as hurricanes that have short-term predictions, proactive pre-event preparedness plays a vital role in system resilience performance. In this paper, we propose a novel approach to construct pre-event resource allocation plans for system operators to cope with upcoming threats through a sequential attacker-defender game framework. The sequential attacker-defender game is designed to model the interaction between the extreme weather and the system operator. In each round of the game, the attacker and the defender sequentially update their current strategies by accounting for the opponent’s action set. The attacker model is formulated as a bi-level problem to identify the severe outage scenarios, and the defender model is formulated as a two-stage optimization problem to determine the allocation of restoration resources including mobile responsive resources and repair crews. Two scale-reduction strategies are proposed to ensure the scalability of the game scheme. Finally, case studies on the IEEE 33-bus and a 7149-node practical utility system validate the effectiveness of the proposed sequential game and the efficiency of the scale-reduction strategies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Influence of sequential stimulation practices on geochemical alteration of shale

Water-based hydraulic fracturing fluids (HFFs) can chemically interact with formation shale, resulting in altered porosity and permeability of the host rock. Experimental investigations of spatial and temporal shale-HFF interactions are helpful in interpreting chemical compositions of the injectate, as well as predicting alteration of hydraulic properties in the reservoir due to mineral dissolution and precipitation. Most bench-top experiments designed to study shale-HFF chemical interactions, either using batch reactors or flow-through setups, are carried out assuming that the acid spearhead has already become mixed with neutral HFFs. During operations, however, HFFs are typically injected according to a sequenced pumping schedule, starting with a concentrated acid spearhead, followed by multiple additions of near-neutral pH HFFs containing chemical amendments and proppant. In this study, we use geochemical modeling to consider whether this pre-mixed experimental protocol provides results directly comparable to a sequential discrete fluid-shale interaction protocol. Our results show that for the batch system, the transient evolution in major ion concentrations is faster with the sequential procedure. After 2 h of reaction time, the two protocols converge to the same aqueous concentrations. In a flow-through geometry, the pre-mixed model predicts extensive chemical alteration close to the injection point but negligible alteration downstream. In contrast, the sequential model predicts mineral reactions over hundreds of meters along the flow path. The extent of shale alteration in the sequential model at a given location depends on shale mineralogy and where the acid spearhead resides during the shut-in period. The predictive model developed in this study can help experimentalists to design bench-top tests and operators to better translate the results of laboratory experiments into practical applications.

Li, Qingyun↗
DOE OSTI2025

Anisotropic structure and optical engineering of strontium titanate and zirconia responding to sequential hydrogen and helium irradiation

Unraveling the correlation between strain engineering with anisotropic optical properties via nanoscale defects gradually evolved into a strategy for fundamental studies and technological applications, yet it remains understudied in functional complex oxides compared to metals and semiconductors. Here, the methodology of strain engineering for the determination of the lattice parameters, parallel/normal to the sample surface, in the individual layers of single-crystalline superlattices is derived, which is based on analysis of high-angle X-ray diffraction measurements in combination with diffraction reciprocal space mapping. With modeling that takes into account the effect of elastic properties, two elastically anisotropic materials, SrTiO 3 and ZrO 2 , have been compared in terms of defect-induced elastic strain caused by individual and sequential H + and He 2+ irradiation. The anisotropic lattice swelling with corresponding refractive index, and obstructive behavior of elastic strain recovery are demonstrated in SrTiO 3 , while approaching strain behaviors accompanied by isotropic refractive index distribution in both orientations are confirmed in ZrO 2 . Under sequential He 2+ /H + irradiation, pre-existing He-vacancy complexes acted as vacancy traps, preferentially capturing H + clusters to induce lattice distortion and enhance absorption. Nanohardness increments (ΔH) calculated by the DBH model matched nanoindentation results, confirming that sequential irradiation generated higher indentation yield stress than individual irradiations.

Anisotropic expansion↗
DOE OSTI2023

Increasing sequential tropical cyclone hazards along the US East and Gulf coasts

Two tropical cyclones (TCs) that make landfall close together can induce sequential hazards to coastal areas. Here we investigate the change in sequential TC hazards in the historical and future projected climates. We find that the chance of sequential TC hazards has been increasing over the past several decades at many US locations. Under the high (moderate) emission scenario, the chance of hazards from two TCs impacting the same location within 15 days may substantially increase, with the return period decreasing over the century from 10–92 years to ~1–2 (1–3) years along the US East and Gulf coasts, due to sea-level rise and storm climatology change. Climate change can also cause unprecedented compounding of extreme hazards at the regional level. A Katrina-like TC and a Harvey-like TC impacting the United States within 15 days of each other, which is non-existent in the control simulation for over 1,000 years, is projected to have an annual occurrence probability of more than 1% by the end of the century under the high emission scenario.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Constrained variational optimization of counting-time allocation in sequential scattering measurements: Application to Bonse–Hart USANS

Sequential scattering measurements are often performed under a fixed experimental-time budget, even though the expected count rate varies strongly across the measured coordinate. When the dwell time at each measurement position can be controlled independently, this variation creates a general resource-allocation problem: how should the available time be distributed to minimize the uncertainty of the reconstructed profile? We formulate this problem as a constrained variational optimization for measurements governed by Poisson counting statistics. When each measurement is treated independently, minimizing the averaged squared relative uncertainty yields an inverse-square-root intensity allocation. The formulation is then generalized to include correlations between neighboring measurements and an instrumental resolution operator, leading to an allocation criterion that equalizes the marginal reduction in posterior uncertainty per unit measurement time. Bonse–Hart ultra-small-angle neutron scattering (USANS), in which reciprocal space is sampled sequentially through analyzer-angle stepping, provides an experimentally grounded application. Computational benchmarking shows that the optimized allocation outperforms uniform-time and constant-relative-error strategies, while application to an experimentally measured graphite USANS profile from the Spallation Neutron Source, using Poisson resampling under alternative schedules, demonstrates how counting time should be redistributed toward weak-intensity regions under an identical total duration. The resulting framework applies to sequential scattering and related scanning measurements whenever local dwell times are adjustable and directly determine the measurement uncertainties, and when the relevant correlation and instrumental-response models are available.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗
DOE OSTI2023

Two-photon double ionization with finite pulses: Application of the virtual sequential model to helium

As a step toward the full ab initio description of two-photon double ionization processes, we present a finite-pulse version of the virtual-sequential model for polyelectronic atoms. The model relies on the ab initio description of the single ionization scattering states of both the neutral and ionized target system. As a proof of principle and a benchmark, the model is applied to the helium atom using the newstock atomic photoionization code. The results of angularly integrated observables, which are in excellent agreement with existing time-dependent Schrödinger equation (TDSE) simulations, show how the model is able to capture the role of electron correlation in the nonsequential regime, and the influence of autoionizing states in the sequential regime, at a comparatively modest computational cost. The model also reproduces the two-particle interference with ultrashort pulses, which is within reach of current experimental technologies. Furthermore, the model shows the modulation of the joint energy distribution in the vicinity of autoionizing states, which can be probed with extreme-ultraviolet pulses of duration much longer than the characteristic lifetime of the resonance. Furthermore, the formalism discussed here applies also to polyelectronic atoms and molecules, thus opening a window on nonsequential and sequential double ionization in these more complex systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Sequential Stress Identifies Processing Defects in Bifacial Photovoltaic Modules That Limit Durability

Here, we use sequential stress to investigate hurdles to bifacial photovoltaic (PV) module durability from lamination defects. We test mini-modules with glass/glass (G/G) and glass/transparent-backsheet (G/TB) constructions using either ethylene vinyl acetate or polyolefin elastomer (POE) based encapsulants under a modified IEC 63209-2 sequential stress. This sequence includes multiple iterations of damp heat (DH200), full spectrum light exposure (A3), thermal cycling (TC50), and humidity/freeze (HF10). We compare indoor stress with outdoor exposure. Results show similar relative trends in degradation after a year outdoors compared to our first stress cycle. Subsequent stress cycles impart more severe damage than outdoor exposure for the short outdoor duration used here. Edge-pinch lamination defects in G/G mini-modules limit durability causing delamination and cell cracks. Conversely, we observe greater degradation in G/TB mini-modules compared to G/G in the later stages of the stress sequence when the backsheets are directly exposed to UV-containing light. Our results highlight: 1) the utility of sequential stress testing to uncover degradation modes in bifacial PV, 2) implications of using mini-modules for testing PV quality, and 3) the importance of lamination defects that must be avoided to ensure durability as the industry adopts G/G or G/TB packaging.

14 SOLAR ENERGY↗
DOE OSTI2024

A Strong Gravitational Lens Is Worth a Thousand Dark Matter Halos: Inference on Small-scale Structure Using Sequential Methods

Strong gravitational lenses are a singular probe of the Universe’s small-scale structure—they are sensitive to the gravitational effects of low-mass (<10 10 M ⊙ ) halos even without a luminous counterpart. Recent strong-lensing analyses of dark matter structure rely on simulation-based inference (SBI). Modern SBI methods, which leverage neural networks as density estimators, have shown promise in extracting the halo-population signal. However, it is unclear whether the constraints from these models are limited by the methodology or the data. In this study, we introduce an accelerator-optimized simulation pipeline that can generate lens images with realistic subhalo populations in milliseconds. Leveraging this simulator, we identify the main limitation of our fiducial SBI analysis: training set size. We then adopt a sequential neural posterior estimation (SNPE) approach, allowing us to refine the training distribution to align with the observed data. Using only one-fifth as many mock Hubble Space Telescope images, SNPE matches the constraints on the low-mass halo population produced by our best nonsequential model. Our experiments suggest that an over 3 order-of-magnitude increase in training set size and GPU hours would be required to achieve an equivalent result without sequential methods. While the full potential of the existing lens sample remains to be explored, the notable improvement in constraining power enabled by our sequential approach highlights that current constraints are limited primarily by methodology and not the data itself. Moreover, our results emphasize the need to treat training set generation and model optimization as interconnected stages of any cosmological analysis using SBI.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Sequential Deposition of Multicomponent Bulk Heterojunctions Increases Efficiency of Organic Solar Cells

Constructing tandem and multi-blend organic solar cells (OSCs) is an effective way to overcome the absorption limitations of conventional single-junction devices. However, these methods inevitably require tedious multilayer deposition or complicated morphology-optimization procedures. Herein, sequential deposition is utilized as an effective and simple method to fabricate multicomponent OSCs with a double-bulk heterojunction (BHJ) structure of the active layer to further improve photovoltaic performance. Two efficient donor-acceptor pairs, D18-Cl:BTP-eC9 and PM6:L8-BO, are sequentially deposited to form the D18-Cl:BTP-eC9/PM6:L8-BO double-BHJ active layer. In these double-BHJ OSCs, light absorption is significantly improved, and optimal morphology is also retained without requiring a more complicated morphology optimization involved in quaternary blends. Compared to the quaternary blend devices, energy loss (E loss ) is also reduced by rationally matching each donor with an appropriate acceptor. Consequently, the power conversion efficiency (PCE) is improved from 18.25% for D18-Cl:BTP-eC9 and 18.69% for PM6:L8-BO based binary blend OSCs to 19.61% for the double-BHJ OSCs. In contrast, a D18-Cl:PM6:L8-BO:BTP-eC9 quaternary blend of OSCs exhibited a dramatically reduced PCE of 15.83%. Finally, these results demonstrate that a double-BHJ strategy, with a relatively simple processing procedure, can potentially enhance the device performance of OSCs and lead to more widespread use.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dispersion-enhanced sequential batch sampling for adaptive contour estimation

In computer simulation and optimal design, sequential batch sampling offers an appealing way to iteratively stipulate optimal sampling points based upon existing selections and efficiently construct surrogate modeling. Nonetheless, the issue of near duplicates poses tremendous quandary for sequential learning. It refers to the situation that selected critical points cluster together in each sampling batch, which are individually but not collectively informative towards the optimal design. Near duplicates severely diminish the computational efficiency as they barely contribute extra information towards update of the surrogate. To address this issue, we impose a dispersion criterion on concurrent selection of sampling points, which essentially forces a sparse distribution of critical points in each batch, and demonstrate the effectiveness of this approach in adaptive contour estimation. Specifically, we adopt Gaussian process surrogate to emulate the simulator, acquire variance reduction of the critical region from new sampling points as a dispersion criterion, and combine it with the modified expected improvement (EI) function for critical batch selection. The critical region here is the proximity of the contour of interest. This proposed approach is vindicated in numerical examples of a two-dimensional four-branch function, a four-dimensional function with a disjoint contour of interest and a time-delay dynamic system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Sequential Selection for Minimizing the Variance with Application to Crystallization Experiments

For many crystal-based products (e.g., pharmaceuticals, energy storage), the size uniformity is not only a key quality attribute, but sometimes also an indicator of other attributes such as solid purity. This article proposes a sequential selection approach to find a proper experimental setting that leads to high uniformity, or equivalently, small variance for crystal sizes, from the advanced slug flow reaction crystallization process of a model crystal, called manganese oxalate hydrate. The proposed sequential selection approach contains a Bayesian adaptive method to incorporate new uniformity measurements in each step and two design acquisition functions to improve the selection of the most promising experimental setting in terms of minimizing the variance. We study the performance of the proposed approach through multiple synthetic numerical studies, as well as a case study based on data from slug flow crystallization experiments. Throughout these studies, the proposed approach shows competitive performance in identifying the best experimental setting.

Expected improvement↗
DOE OSTI2024

Sequential Dual Alignments Introduce Synergistic Effect on Hexagonal Boron Nitride Platelets for Superior Thermal Performance

Planarly aligning 2D platelets is challenging due to their additional orientational freedom compared to 1D materials. Here, this study reports a sequential dual-alignment approach, employing an extrusion-printing-induced shear force and rotating-magnetic-field-induced force couple for platelet planarly alignment in a yield-stress support bath. It is hypothesized that the partial alignment induced by a directional shear force facilitates subsequent axial rotation of the platelets for planar alignment under an external force couple, resulting in a synergistic alignment effect. This sequential dual-alignment approach achieves better planar alignment of 2D modified hexagonal boron nitride (mhBN). Specifically, the thermal conductivity of the 40 wt% mhBN/epoxy composite is significantly higher (692%) than that of unaligned composites, surpassing the cumulative effect of individual methods (only 133%) with a 5 times more synergistic effect. For 30, 40, and 50 wt% mhBN composites, the thermal conductivity values (5.9, 9.5, and 13.8 W m –1 K –1 ) show considerable improvement compared to the previously reported highest values (5.3, 6.6, and 8.6 W m –1 K –1 ). Additionally, a 3D mhBN/epoxy heat sink is printed and evaluated to demonstrate the feasibility of device fabrication. The approach enables the planar alignment of electrically or thermally conducting 2D fillers during 3D fabrication.

36 MATERIALS SCIENCE↗