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DOE OSTI2023

Simultaneous Improvements in Efficiency and Stability of Organic Solar Cells via a Symmetric‐Asymmetric Dual‐Acceptor Strategy

Abstract Simultaneously achieving improvements in power conversion efficiency (PCE) and stability is the main task of the current development stage of organic solar cells (OSCs). This work reports a symmetry–asymmetry dual‐acceptor (SADA) strategy to construct ternary devices, which is found to be feasible for increasing both the PCE and the operational lifetime of OSCs. In this contribution, the symmetric acceptor L8‐BO and the asymmetric acceptor BTP‐S9 are blended in equal proportions with polymer donor PM6 for the consideration of absorption spectrum complementarity and cascade energetic alignment. In addition, the features of crystallinity and miscibility of the dual‐acceptor deliver optimized morphology lead to a high PCE of 18.84%. In addition, the asymmetric acceptor BTP‐S9 with a larger dipole moment shows tighter molecular stacking and longer crystal correlation length, which favor intrinsic molecular photostability, and further consolidate the operational lifetime of OSCs when coordinated with L8‐BO. This work demonstrates the efficacy of the SADA strategy for constructing efficient and stable OSCs.

Chemistry↗

DOE OSTI2022

Lithium–Metal Batteries via Suppressing Li Dendrite Growth and Improving Coulombic Efficiency

Lithium–metal batteries (LMB) are recognized as one of the most promising candidates for the next generation of batteries due to their high energy density. Extensive studies have been refocused on the field in the past decade to make the technology commercially viable. Unfortunately, despite exciting progress that has been made, the practical application of LMBs is still hampered by the uncontrollable Li plating morphology and inferior Coulombic efficiency (CE) during cycling. Herein, first, the relevant research that has been carried out in the past decade (2010–2021) is briefly summarized and then the Li plating behaviors, mechanistic understanding of these behaviors, and strategies to suppress Li dendrite growth are discussed. Finally, the methods and techniques to improve Coulombic efficiency (CE) is discussed, especially the design of liquid electrolytes, and possible research directions for the future development of LMBs.

25 ENERGY STORAGE↗

DOE OSTI2021

Engineering a Non–Natural Photoenzyme for Improved Photon Efficiency

We developed a novel HTS engineering platform to optimize photoenzymatic activity. The improvements in variants were correlated to an increase in enzymatic photon efficiency. Here, transient absorption spectroscopy revealed a shift from a stepwise to a concerted mechanism. The platform was expanded to improve the synthesis of γ, δ, ϵ-lactams, and acyclic amides.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Development of a recombinant anti-VEGFR2-EPCAM bispecific antibody to improve antiangiogenic efficiency

Highlights: • Targeted therapy can be a useful therapeutic method along with traditional methods for breast cancer treatment. • Decreasing Akt/Nf-Kβ signaling pathway is crucial target in order to decreasing angiogenesis in TNBC. • The recombinant antibody can have inhibitory effects on production IL6,8, MMP2, and MMP9. Tumor progression and metastasis, especially in invasive cancers (such as triple-negative breast cancer [TNBC]), depend on angiogenesis, in which vascular epithelial growth factor (VEGF)/vascular epithelial growth factor receptor [1] has a decisive role, followed by the metastatic spread of cancer cells. Although some studies have shown that anti-VEGFR2/VEGF monoclonal antibodies demonstrated favorable results in the clinic, this approach is not efficient, and further investigations are needed to improve the quality of cancer treatment. Besides, the increased expression of epithelial cell adhesion molecule (EpCAM) in various cancers, for instance, invasive breast cancer, contributes to angiogenesis, facilitating the migration of tumor cells to other parts of the body. Thus, the main goal of our study was to target either VEGFR2 or EpCAM as pivotal players in the progression of angiogenesis in breast cancer. Regarding cancer therapy, the production of bispecific antibodies is easier and more cost-effective compared to monoclonal antibodies, targeting more than one antigen or receptor; for this reason, we produced a recombinant antibody to target cells expressing EpCAM and VEGFR2 via a bispecific antibody to decrease the proliferation and metastasis of tumor cells. Following the cloning and expression of our desired anti-VEGFR2/EPCAM sequence in E. coli, the accuracy of the expression was confirmed by Western blot analysis, and its binding activities to VEGFR2 and EPCAM on MDA-MB-231 and MCF-7 cell lines were respectively indicated by flow cytometry. Then, its anti-proliferative potential was indicated by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) and apoptosis assay to evaluate inhibitory effects of the antibody on tumor cells. Subsequently, the data indicated that migration, invasion, and angiogenesis were inhibited in breast cancer cell lines via the bispecific antibody. Furthermore, cytokine analysis indicated that the bispecific antibody could moderate interleukin 8 (IL-8) and IL-6 as key mediators in angiogenesis progression in breast cancer. Thus, our bispecific antibody could be considered as a promising candidate tool to decrease angiogenesis in TNBC.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Si-Cr-Al-Mn Alloy for High Specific Resistivity

Laboratory material produced in budget period one met the target resistivity, mechanical and magnetic requirements for the Go/No-Go decision to move to industrial trials. The chosen chemistry settled on a high Cr strategy, with moderate Mn and Al additions, providing a good comprise on core loss and induction with minimal impact on mechanical properties, important to successful downstream processing. Industrial trials began in budget period two with the chosen chemistry, referred to as Alloy X. Difficulties occurred during initial hot rolling trials. Reheating the material using the standard NOES practice caused slab cracking from high thermal gradients in areas exposed to the roof burners, this was solved using a modified reheat practice. High Cr caused poor dynamic recrystallization during hot rolling, which was solved using a modified hot rolling practice. The high Cr content of the steel also caused poor decarburization during final annealing, which necessitated lowering the melt carbon aim for the final heat, together with a modified decarburization practice. Steel was finished to final thicknesses of 0.20 – 0.50 mm and evaluated for magnetic and mechanical properties. Although the target core loss for the 0.25 and 0.35 mm material was not achieved, significant reductions in high frequency core loss were measured, compared to equivalent commercially available material. Alloy X at 0.35 mm showed a 26 % and 23 % improvement at 400 HZ and 1000 Hz respectively, over Cliffs’ M-19 (0.35 mm) commercially available NOES. At 0.25 mm, Alloy X showed a 23 % and a 26 % improvement at 400 HZ and 1000 Hz respectively, over Cliffs’ HF-10 (0.25 mm) commercially available NOES. The 0.25 mm product was chosen for motor efficiency evaluation. ORNL collaborated with Cleveland-Cliffs (CC) to build, assemble, and test two 5HP motors: a baseline motor with M19 steel and a motor made with high efficiency steel (Alloy X) developed for the project. Overall, results were as expected with comparable performance at low speeds, and with more than 8% efficiency improvement for high speeds. Increased motor steel efficiency at high frequencies not only results in direct efficiency improvements but can yield reductions in motor size and cost by facilitating higher operation speeds, or by increasing the number of poles in the machine. This allows the production of more power-dense motors which are sometimes avoided with conventional material due to increased core losses. The material developed on this project provides more viable options for achieving improved motor efficiency or reduced motor size and cost.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Alkaline salt-promoted construction of hydrophilic and nitrogen deficient graphitic carbon nitride with highly improved photocatalytic efficiency

Graphitic carbon nitride (g-C 3 N 4 ) possesses fascinating merits, but its practical applications are limited by the inferior properties of limited visible-light sorption, rapid recombination of photo-excited charge carriers and low electrical conductivity. Introduction of N-defects is an efficient approach to tune its optical properties, but strategies capable of creating abundant vacancies and simultaneously maintaining the highly crystalline architecture are still limited and highly desired. In this work, a facile construction methodology was demonstrated to afford g-C 3 N 4 with abundant N vacancies, high crystallinity, a hydrophilic surface structure, a small particle size, and an increased surface area under neat and mild conditions. Furthermore, the essence of our approach lies in the treatment of the bulk g-C 3 N 4 precursor with an alkaline salt (LiN(SiMe 3 ) 2 ) with a low melting point, moderate nucleophilicity, and easy removal procedures. The unique structural properties of the afforded ND-g-C 3 N 4 allow for a significantly redshifted absorption edge and enhanced charge carrier separation, leading to superior photocatalytic hydrogen evolution performance three times that obtained by pristine g-C 3 N 4 . The modification strategy developed herein sheds light on the fabrication of g-C 3 N 4 -based materials with improved photocatalytic efficiency via efficient introduction of N defects, variation of the surface structure, and retention of the high crystallinity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Dual Enhancement of Thermostability and Activity of Xylanase through Computer-Aided Rational Design

In the realm of enzyme engineering, the dual enhancement of thermostability and activity remains a challenge. Herein, we employed a computer-aided approach integrating folding free energy calculations and evolutionary analysis to engineer Paecilomyces thermophila xylanase into a hyperthermophilic enzyme for application in the paper and pulp industry. Through the computational rational design, XynM9 with superior thermostability and enhanced activity was designed. Its optimal reaction temperature increases by 10 °C to 85 °C, its T m increases by 10 °C to 93 °C, and its half-life increases 11-fold to 5.8 h. Additionally, its catalytic efficiency improves by 57% to 3926 s –1 mM –1 . Molecular dynamics simulations revealed that XynM9 is stabilized by more hydrogen bonds and salt bridges than wild-type xylanase. The mutant’s narrower catalytic cleft enhances the substrate-binding affinity, thus improving the catalytic efficiency. In harsh conditions at 80 °C and pH 10, using XynM9 significantly reduced both hemicellulose and lignin, which makes it a good candidate for use in the paper and pulp process. Finally, our study presents an accurate and efficient strategy for the dual enhancement of enzyme properties, guiding further improvement of computational tools for protein stabilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Work Smarter, Not Harder: Improving Energy Efficiency and Safety through Smarter Ventilation: Preprint

Ventilation is a key component to maintaining healthy, safe indoor air quality. Especially important in laboratories, ventilation is the first line of defense against airborne hazards produced during research activities. Though a vital component, laboratory ventilation systems are often victim to ineffective operation, posing a risk to the most important asset - the researchers. Furthermore, system inefficiencies can lead to up to 50% wasted energy. To improve both energy efficiency and safety in laboratories, we present the Smart Labs Toolkit - a resource developed by the U.S. Department of Energy Federal Energy Management Program and the International Institute for Sustainable Laboratories that guides laboratory stakeholders through a straight-forward, holistic approach to achieve dynamic, high-performance laboratories. Smart Labs enable safe and efficient world class science to occur in laboratories through high-performance methods. A Smart Labs program employs a combination of physical, administrative, and management techniques to assess, optimize, and manage high performance laboratories. We will focus on a central component of the Smart Labs approach - the Laboratory Ventilation Risk Assessment, a systematic process for identifying risk due to airborne hazards to inform the operation of dynamic ventilation that optimizes safety and efficiency. Case studies of organizations who have successfully implemented Smart Labs ventilation management programs will also be shared. In learning ventilation strategies successful in critical laboratory environments, learn the tools and resources needed to successfully manage energy in any building through smarter, safer ventilation.

buildings↗

DOE OSTI2024

On the Origin of Holes During Polarization Reset in Floating Body Ferroelectric FETs Towards Improving Switching Efficiency

In this article, we performed a comprehensive combined experimental and modeling study on the polarization reset mechanisms of floating body (i.e., channel) ferroelectric FETs, an important class of device with growing interests due to added functionalities and improved reliabilities. Using fully-depleted silicon-on-insulator (FDSOI) FeFET as a classical example, we demonstrate that: 1) without hole generation mechanisms, floating body FeFETs during reset is simply a capacitor divider, with negligible ferroelectric voltage drop for switching; ii) Band-to-band-tunneling (BTBT) around gate-to-S/D overlap even with zero drain bias generates holes to facilitate the reset in FDSOI FeFET, though at a slower speed and hold the reset state; iii) With scaling, S/D inner fringe field can enable fast reset, thus offering a potential efficiency boost approach; iv) a compact FDSOI FeFET model is developed that can capture the BTBT effect and reproduce the observed behaviors; v) the reset mechanism is also validated in a NAND string composed of FDSOI FeFETs, demonstrating its relevant applications. These insights show the strategies in improving reset efficiency, i.e., enhanced BTBT and inner fringe field.

42 ENGINEERING↗

DOE OSTI2025

NEXT Generation Energy Technologies for Connected and Automated On-Road Vehicles (NEXTCAR Phase I & II)

The Ohio State University’s ARPA-E NEXTCAR project was a multi-phase, multi-year research, development, and demonstration program focused on improving the energy efficiency of connected and automated vehicles (CAVs). The team developed and validated advanced vehicle motion and powertrain control algorithms that coordinate propulsion and automation systems to optimize energy use. Key technologies included Dynamic Skip Fire engine control, predictive eco-driving functions such as Eco-Approach and Departure (Eco-AND) and Eco-Adaptive Cruise Control (Eco-ACC), and powertrain-agnostic optimization frameworks for hybrid, plug-in hybrid, and battery electric vehicles. The project successfully demonstrated up to 30% energy-efficiency improvement during real-world testing at the Transportation Research Center and the American Center for Mobility. The outcomes provide a foundation for scalable, cost-effective deployment of energy-optimized CAV technologies across the automotive industry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Deep reinforcement learning with online data augmentation to improve sample efficiency for intelligent HVAC control

Deep Reinforcement Learning (DRL) has started showing success in real-world applications such as building energy optimization. Much of the research in this space utilized simulated environments to train RL-agent in an offline mode. Very few research have used DRL-based control in real-world systems due to two main reasons: 1) sample efficiency challenge---DRL approaches need to perform a lot of interactions with the environment to collect sufficient experiences to learn from, which is difficult in real systems, and 2) comfort or safety related constraints---user's comfort must never or at least rarely be violated. In this work, we propose a novel deep Reinforcement Learning framework with online Data Augmentation (RLDA) to address the sample efficiency challenge of real-world RL. We used a time series Generative Adversarial Network (TimeGAN) architecture as a data generator. We further evaluated the proposed RLDA framework using a case study of an intelligent HVAC control. With a ≈28% improvement in the sample efficiency, RLDA framework lays the way towards increased adoption of DRL-based intelligent control in real-world building energy management systems.

Kurte, Kuldeep↗

DOE OSTI2021

Climate benefits and building energy efficiency gains from improved roofing insulation in cold climates

The high thermal resistivity of polyisocyanurate insulation is attributed to its closed cell structure that is filled with low-thermal-conductivity blowing agent vapor. However, existing polyisocyanurate products exhibit a decrease in their thermal-resistance values at lower temperatures due to the condensation of the blowing agent vapor. Because use of insulation with higher thermal resistivity can lead to improved energy efficiency of commercial buildings, which results in lower operational greenhouse gas emissions, there is a clear need to address this reduced performance at lower temperatures through product innovation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Autonomous Eco-Driving with Traffic Light and Lead Vehicle Constraints: An Application of Best Constrained Interpolation

Eco-Driving is a critical technology for improving automotive transportation efficiency. It is achieved by modifying the driving trajectory over a particular route to minimize required propulsion energy. Eco-Driving can be approached as an optimal control problem subject to driving constraints such as traffic lights and positions of other vehicles. Best interpolation in a strip is a problem in approximation theory and optimal control. The solution to this problem is a cubic spline. In this research, we demonstrate the connection between Eco-Driving and best interpolation in the strip. By exploiting this connection, we are able to generate optimal Eco-Driving trajectories that could be driven with an autonomous system. Using the simulation tool FASTSim, we can evaluate the trajectories using conventional, hybrid electric, and fully electric vehicle models. Our results quantify the energy efficiency improvements that can be achieved with the proposed approach.

Mahmoud, Yara Hazem↗

DOE OSTI2022

Autonomous Eco-Driving with Traffic Light and Lead Vehicle Constraints: An Application of Best Constrained Interpolation

Mahmoud, Yara Hazem↗

DOE OSTI2024

Extreme Efficiency 240 Vac to Load Data Center Power Delivery Topologies and Control

The research explored innovative new circuit topologies and power converter architectures for data center power delivery, from the 240 V ac voltage at the input of a server rack, down to the less than 1 V dc power supply of the latest microprocessors. The research pursued three parallel tracks to increase the power conversion efficiency and to reduce the overall size of the servers: 1) An innovative new ac-dc power converter topology which enables improved efficiency through use of a novel direct step-down topology, well suited for the popular 48V dc power distribution. 2) A new series-stacked power delivery approach for servers comprising a large number of similar loads, such as hard drives in storage servers. The approach greatly reduces the power conversion losses, and achieves efficiency well over 99%. 3) A new family of hybrid switched-capacitor power converters that enable improved efficiency and reduced size through the use of dense ceramic capacitors and new circuit topologies that leverage GaN and low-voltage Si transistor technology. Together, the accomplished research achieved the goal of reducing the power conversion losses in datacenters, thereby reducing greenhouse gas emissions, operating costs, and overall electricity consumption.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

USE OF NOVEL REFRACTORY DESIGN AND INSTALLATION TECHNIQUES FOR IMPROVED ENERGY EFFICIENCY IN IRON AND STEEL AND OTHER ENERGY INTENSIVE INDUSTRIES

This work describes a US Department of Energy funded program which unites key players to develop and deploy new technologies aimed at increasing energy efficiencies while reducing their overall energy and environmental footprint. The research brings together a vertically integrated collaborative team consisting of the end user (US Steel), material producers/suppliers (Allied Mineral Products and Reno Refractories), raw material suppliers (American Metallurgical Services, Minerals Manufacturing), and research organizations (Oak Ridge National Laboratory, National Energy Technology Laboratory and University of Alabama-Birmingham) with the objective of designing and producing new refractory materials. Design and production criteria are based on novel aggregates, improved particle packing, and engineered surface textures. In addition, the recycling and use of spent refractory materials has been investigated resulting in development of a novel installation technique that utilizes additive manufacturing technology and existing refractory shotcrete technology. The combination of these new technologies will improve the energy, environmental, and economic efficiencies of the steel industry while reducing the environmental footprint. The developed technology is potentially applicable to additional energy intensive industries including cement, glass, pulp and paper, and non-ferrous metals processing.

Hemrick, James↗

DOE OSTI2022

Reducing Spontaneous Orientational Polarization via Semiconductor Dilution Improves OLED Efficiency and Lifetime

Spontaneous orientational polarization (SOP) in the electron-transport layer (ETL) of organic light-emitting diodes (OLEDs) is increasingly recognized as a key factor influencing their performance. Here, we show that SOP is dramatically reduced in the common electron-transport material 2,2',2"-(1,3,5-benzinetriyl)-tris(1-phenyl-1-H-benzimidazole) by coevaporating it together with medium-density polyethylene. Eliminating SOP from the ETL of blue fluorescent OLEDs in this manner reduces their operating voltage by 0.5 V, increases their external quantum efficiency (EQE) by 30%, and leads to a threefold increase in device lifetime. We show that the EQE and lifetime improvements both originate from reduced exciton-polaron annihilation in the emissive layer, and that this leads to a functional relationship between the two quantities that can be used to quantify the rate of annihilation-induced degradation in the device. Furthermore, these results highlight a substantial opportunity to improve OLED performance by controlling SOP through semiconductor dilution and suggest that this capability can be used to systematically isolate and understand exciton-polaron degradation in the pursuit of stable blue OLEDs.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Improving the efficiency of learning-based error mitigation

Error mitigation will play an important role in practical applications of near-term noisy quantum computers. Current error mitigation methods typically concentrate on correction quality at the expense of frugality (as measured by the number of additional calls to quantum hardware). To fill the need for highly accurate, yet inexpensive techniques, we introduce an error mitigation scheme that builds on Clifford data regression (CDR). The scheme improves the frugality by carefully choosing the training data and exploiting the symmetries of the problem. We test our approach by correcting long range correlators of the ground state of XY Hamiltonian on IBM Toronto quantum computer. We find that our method is an order of magnitude cheaper while maintaining the same accuracy as the original CDR approach. The efficiency gain enables us to obtain a factor of 10 improvement on the unmitigated results with the total budget as small as 2 ⋅ 10 5 shots. Furthermore, we demonstrate orders of magnitude improvements in frugality for mitigation of energy of the LiH ground state simulated with IBM's Ourense-derived noise model.

97 MATHEMATICS AND COMPUTING↗