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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

SMR Accelerated Development Needs with Adequate Safety

The development of advanced Small Modular Reactors (SMRs) is ongoing. A customer-focused development approach requires accelerated design and analysis of the reactor system while minimizing engineering, regulatory, and economic challenges. SMRs, although not a new concept, are being considered for rapid deployment with optimized economic scalability, and several designs are currently seeking approval. Understanding the research and development needs, with adequate safety support, accelerates reactor development.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Recent Drug Development and Medicinal Chemistry Approaches for the Treatment of SARS‐CoV‐2 Infection and COVID‐19

Abstract COVID‐19, caused by SARS‐CoV‐2 infection, continues to be a major public health crisis around the globe. Development of vaccines and the first cluster of antiviral drugs has brought promise and hope for prevention and treatment of severe coronavirus disease. However, continued development of newer, safer, and more effective antiviral drugs are critically important to combat COVID‐19 and counter the looming pathogenic variants. Studies of the coronavirus life cycle revealed several important biochemical targets for drug development. In the present review, we focus on recent drug design and medicinal chemistry efforts in small molecule drug discovery, including the development of nirmatrelvir that targets viral protein synthesis and remdesivir and molnupiravir that target viral RdRp. These are recent FDA approved drugs for the treatment of COVID‐19.

Pharmacology & Pharmacy↗
DOE OSTI2020

Combining Chemistry, Material Science, Inspiration from nature, and Serendipity to Develop Stimuli-responsive Polymeric Materials

Neither of us can remember people talking about stimuli-responsive polymers when we were students. Even though this was still in the last century, it was almost 70 years after Staudinger's seminal paper "uber Polymerisation"![1] By the time we entered graduate school in the early 1990 s, the first papers on polymer light emitting diodes appeared, while research on electrically conducting, nonlinear optical, and other "functional" polymers was already in full swing. Looking back, there were some stimuli-responsive materials that were around at the time, but it took the better part of the last 30 years until the field had developed into what we think is one of the most vibrant areas of polymer science. Before the potential usefulness of this class of materials was recognized, researchers were focused on developing polymeric materials that would not respond to external influences, and in fact maintain (in particular) their mechanical properties in a wide range of environments. This has led to the development of many environmentally robust polymers, which have come to impact basically every aspect of our daily life. Ironically, this long-sought stability now comes back to haunt us in the form of plastic pollution, but this is another story. The concept of materials that adapt their properties in response to changing environmental conditions might appear like a complete reversal with respect to the original goals of creating stable materials. However, eventually a) it was recognized that materials that respond to a specific stimulus in a predictable and useful manner would significantly broaden the potential usefulness of polymers, and b) the field of polymer science had developed to the point where the rational design, preparation, and characterization of such materials became possible. The expression 'stimuli-responsive polymer' had been first used in the 1980's, however its use really only gained popularity a few decades later. In the early days, terms such as environmentally-sensitive or environmentally-responsive polymers, stimuli-reversible or stimuli-sensitive polymers, or polymers with phase transitions have also been used.

Rowan, Stuart J.↗
DOE OSTI2021

Perceived Conflicts of Systems Engineering in Early-Stage Research and Development 1

Early Systems Research and Development (ESR&D) is one of the most crucial phases in the product development process. It both blends and blurs the lines between science and engineering, and requires a risk-based, disciplined, and graded approach to effectively manage scope, cost, and complexity of the final product. Many leaders, program managers, and scientists are unwilling to involve systems engineering because of the perception that systems engineering is heavily process oriented, adds unnecessary costs, and should be applied only to mature technologies. The value of systems engineering as applied to ESR&D is unclear to these key individuals. The unfortunate result is that system engineering is not applied to ESR&D. This results in R&D efforts that may have solved the wrong problem, selected the wrong architecture, require technical rework, have difficulty transitioning later maturity levels, and result in higher R&D costs and extended development timelines. This work discusses the difficulty of introducing systems engineering to the research and early development process and their inclination perspectives of researchers, engineers, and managers. The article shall offer potential means to manage the cultural transformation of early adoption of right-sized systems engineering in ESR&D and reverse the attitudinal positions.

42 ENGINEERING↗
DOE OSTI2022

Preexisting Type 1 Diabetes Mellitus Blunts the Development of Posttraumatic Osteoarthritis

Type 1 diabetes mellitus (T1DM) affects 9.5% of the population. T1DM is characterized by severe insulin deficiency that causes hyperglycemia and leads to several systemic effects. T1DM has been suggested as a risk factor for articular cartilage damage and loss, which could expedite the development of osteoarthritis (OA). OA represents a major public health challenge by affecting 300 million people globally, yet very little is known about the correlation between T1DM and OA. In addition, current studies that have looked at the interaction between diabetes mellitus and OA have reported conflicting results with some suggesting a positive correlation whereas others did not. In this study, we aimed to evaluate whether T1DM exacerbates the development of spontaneous OA or accelerates the progression of posttraumatic osteoarthritis (PTOA) after joint injury. Histological evaluation of T1DM and control joints determined that T1DM mice displayed cartilage degeneration measurements consistent with mild OA phenotypes. RNA sequencing analyses identified significantly upregulated genes in T1DM corresponding to matrix-degrading enzymes known to promote cartilage matrix degradation, suggesting a role of these enzymes in OA development. Next, we assessed whether preexisting T1DM influences PTOA development subsequent to trauma. At 6 weeks post-injury, T1DM injured joints displayed significantly less cartilage damage and joint degeneration than injured non-diabetic joints, suggesting a significant delay in PTOA disease progression. At the single-cell resolution, we identified increased number of cells expressing the chondrocyte markers Col2a1, Acan, and Cytl1 in the T1DM injured group. Our findings demonstrate that T1DM can be a risk factor for OA but not for PTOA. This study provides the first account of single-cell resolution related to T1DM and the risk for OA and PTOA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Accelerating technology development to monitor and minimize effects from land‐based wind energy on birds and bats

While wind energy is a key sector of domestic energy production for the United States, operation of wind turbines directly and indirectly adversely affects certain species of birds and bats. The cumulative effect of wind turbine strikes can have both biological and regulatory consequences, and, in some cases, delay permitting and construction or affect ongoing operations. Technology can help quantify and minimize these effects, but the pace of development, acceptance, and adoption of technological solutions is slow. Although adopting cost‐effective technologies may reduce negative effects on wildlife and help achieve both energy production and conservation goals, consensus is lacking among developers, regulators, and the conservation community regarding how to define technology effectiveness and acceptance and how to develop a standardized process for doing so. Removing barriers to technology advancement requires deviating from the status quo. Changes include 1) creating incentives to mitigate impacts, 2) establishing options for research as mitigation, 3) rethinking how research is funded, 4) increasing stakeholder coordination, and 5) increasing the efficiency of research and development. We recommend the creation of a national framework to establish clear criteria and protocols for technology evaluation and adoption.

17 WIND ENERGY↗
DOE OSTI2015

Development of a discontinuous approach for modeling fluid flow in heterogeneous media using the numerical manifold method

Summary In the numerical modeling of fluid flow in heterogeneous geological media, large material contrasts associated with complexly intersected material interfaces are challenging, not only related to mesh discretization but also for the accurate realization of the corresponding boundary constraints. To address these challenges, we developed a discontinuous approach for modeling fluid flow in heterogeneous media using the numerical manifold method (NMM) and the Lagrange multiplier method (LMM) for modeling boundary constraints. The advantages of NMM include meshing efficiency with fixed mathematical grids (covers), the convenience of increasing the approximation precision, and the high integration precision provided by simplex integration. In this discontinuous approach, the elements intersected by material interfaces are divided into different elements and linked together using the LMM. We derive and compare different forms of LMMs and arrive at a new LMM that is efficient in terms of not requiring additional Lagrange multiplier topology, yet stringently derived by physical principles, and accurate in numerical performance. To demonstrate the accuracy and efficiency of the NMM with the developed LMM for boundary constraints, we simulate a number of verification and demonstration examples, involving a Dirichlet boundary condition and dense and intersected material interfaces. Last, we applied the developed model for modeling fluid flow in heterogeneous media with several material zones containing a fault and an opening. We show that the developed discontinuous approach is very suitable for modeling fluid flow in strongly heterogeneous media with good accuracy for large material contrasts, complex Dirichlet boundary conditions, or complexly intersected material interfaces. Copyright © 2015 John Wiley & Sons, Ltd.

Hu, Mengsu↗
DOE OSTI2023

Daytime convective development over land: the role of surface forcing

Water availability at the Earth surface determines the portioning of the surface heat flux into its sensible and latent components, that is, the surface heat flux Bowen ratio. The two components affect differently the surface buoyancy flux and thus the development and growth of the convective boundary layer. As a result, the Bowen ratio has a strong impact on the daytime dry and moist convection development over land. Here, we use two canonical modeling test cases, one for the shallow convection and one for the shallow-to-deep convection transition, to document the impact of the surface Bowen ratio on daytime convection development. A simple approach is used where results from simulations featuring the original setup are contrasted with simulations where surface sensible heat flux takes on values of the latent heat flux and vice versa. Such a change illustrates the key impact of the surface water availability without changing the total surface heat flux. Because of the larger surface buoyancy flux, simulations with the reversed surface heat fluxes feature faster deepening of the convective boundary layer and wider clouds once moist convection develops. Mean cloud base width of cumulus clouds increases with the boundary layer depth. For shallow-to-deep convection transition, comparison of simulations with the observed large-scale flow that feature substantial lower-tropospheric shear with simulations with no mean horizontal flow suggests that the organization of convective circulations within the boundary layer strongly affects initial size and organization of shallow convection, as well as the subsequent width increase once convection deepens and eventually transitions to deep precipitating convection. A simple explanation is provided of why deeper well-mixed convective subcloud layer results in wider clouds. The key is the larger width of boundary layer coherent updraft structures when the mixed layer is deeper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Developing Ultrahigh-Resolution E3SM Land Model for GPU Systems

Designing and refactoring complex scientific code, such as the E3SM land model (ELM), for new computing architectures is challenging. This paper presents design strategies and technical approaches to develop a data-oriented, GPU-ready ELM model using compiler directives (OpenACC/OpenMP). We first analyze the datatypes and processes in the original ELM code. Then we present design considerations for ultrahigh-resolution ELM (uELM) development for massive GPU systems. These techniques include the global data-oriented simulation workflow, domain partition, code porting and data copy, memory reduction, parallel loop restructure and flattening, and race condition detection. We implemented the first version of uELM using OpenACC targeting the NVidia GPUs in the Summit supercomputer at Oak Ridge National Laboratory. During the implementation, we developed a software tool (named SPEL) to facilitate code generation, verification, and performance tuning using these techniques. The first uELM implementation for Nvidia GPUs on Summit delivered promising results: 1) over 98% of the ELM code was automatically generated and tuned by scripts. Most ELM modules had better computational performances than the original ELM code for CPUs. The GPU-ready uELM is more scalable than the CPU code on fully-loaded Summit nodes. Example profiling results from several modules are also presented to illustrate the performance improvements and race condition detection. The lessons learned and toolkit developed in the study are also suitable for further uELM deployment using OpenMP on the first US exascale computer, Frontier, equipped with AMD CPUs and GPUs.

Schwartz, Peter↗
DOE OSTI2017

Development of Friction Stir Processing for Repair of Nuclear Dry Cask Storage System Canisters

The Nuclear Regulatory Commission has identified chloride-induced stress corrosion cracking (CISCC) of austenitic stainless steel dry cask storage systems (DCSS) as an area of great concern. Friction Stir Processing (FSP) was used to repair laboratory-generated stress corrosion cracking (SCC) in representative stainless steel 304 coupons. Results of this study show FSP is a viable method for repair and mitigation CISCC. This paper highlights lessons learned and developed techniques relative to FSP development for crack repair in sensitized thick section stainless steel 304. These include: development of process parameters, welding at low spindle speed, use of weld power and temperature control and optimization of these controls. NDE and destructive analysis are also presented to demonstrate effectiveness of the developed methods for SCC crack repair.

Friction Stir↗
DOE OSTI2019

Development and validation of an imaging and clinical scoring system to predict early mortality in spontaneous ruptured hepatocellular carcinoma treated with transarterial embolization

Purpose: To develop and validate a scoring system using a combination of imaging and clinical parameters to predict 30-day mortality in ruptured HCC (rHCC) patients after transarterial embolization (TAE). Methods: 98 consecutive patients with rHCC who underwent abdominal CT and subsequent TAE between January 2007 and December 2016 were retrospectively reviewed. The CT scans were reviewed by two radiologists blinded to the patient outcome. Clinical parameters including serum bilirubin, albumin, INR, creatinine, and hemoglobin were recorded. Independent risk factors for 30-day mortality after TAE were identified using multivariate binary logistic regression, for development of a scoring system. The scoring system was then validated in 20 patients between January 2017 and May 2018. Results: In the development cohort, bilobar tumor distribution (OR = 29.6), clinical parameters of bilirubin > 2.5 mg/dL (OR = 5.9), and albumin < 30 g/L (OR = 4.1) were independent predictors for 30-day mortality. A 6-point score was derived and yielded area-under-the-receiver-operating-characteristic-curve (AUC) of 0.904. A score ≥ 4 resulted in sensitivity of 80.5% and specificity of 91.2% for 30-day mortality. In the validation cohort, AUC for 30-day mortality was 0.939. A score ≥ 4 resulted in sensitivity of 81.2% and specificity of 88.9%. In both development and validation cohorts, the proposed scoring system was better than biochemical components of Child–Pugh score and serum bilirubin to predict 30-day mortality. Conclusion: Imaging and clinical parameters can be combined into a scoring system to accurately predict 30-day mortality after TAE in rHCC patients. The score may help identify and counsel high-risk patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

High Residual Collagen-Induced Platelet Reactivity Predicts Development of Restenosis in the Superficial Femoral Artery After Percutaneous Transluminal Angioplasty in Claudicant Patients

PurposeAlthough platelet reactivity is routinely inhibited with aspirin after percutaneous angioplasty (PTA) in peripheral arteries, the restenosis rate in the superficial femoral artery (SFA) is high. Interaction of activated platelets and the endothelium in the region of intervention could be one reason for this as collagen in the subendothelium activates platelets.Materials and MethodsA prospective study evaluating on-site platelet reactivity during PTA and its influence on the development of restenosis with a total of 30 patients scheduled for PTA of the SFA. Arterial blood was taken from the PTA site after SFA; platelet function was evaluated with light transmission aggregometry. After 3, 6, 12, and 24 months, duplex sonography was performed and the restenosis rate evaluated.ResultsEight out of 30 patients developed a hemodynamically relevant restenosis (>50 % lumen narrowing) in the PTA region during the 24-month follow-up period. High residual collagen-induced platelet reactivity defined as AUC >30 was a significant predictor for the development of restenosis [adjusted odds ratio 11.8 (9.4, 14.2); P = .04].ConclusionsHigh residual collagen-induced platelet reactivity at the interventional site predicts development of restenosis after PTA of the SFA. Platelet function testing may be useful for identifying patients at risk.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Regulation of dhurrin pathway gene expression during Sorghum bicolor development

Plant defence models evaluate the costs and benefits of resource investments at different stages in the life cycle. Poor understanding of the molecular regulation of defence deployment and remobilization hampers accuracy of the predictions. Cyanogenic glucosides, such as dhurrin are phytoanticipins that release hydrogen cyanide upon bio-activation. In this study, RNA-seq was used to investigate the expression of genes involved in the biosynthesis, bio-activation and recycling of dhurrin in Sorghum bicolor . Genes involved in dhurrin biosynthesis were highly expressed in all young developing vegetative tissues (leaves, leaf sheath, roots, stems), tiller buds and imbibing seeds and showed gene specific peaks of expression in leaves during diel cycles. Genes involved in dhurrin bio-activation were expressed early in organ development with organ-specific expression patterns. Genes involved in recycling were expressed at similar levels in the different organ during development, although post-floral initiation when nutrients are remobilized for grain filling, expression of GSTL1 decreased > tenfold in leaves and NITB2 increased > tenfold in stems. Results are consistent with the establishment of a pre-emptive defence in young tissues and regulated recycling related to organ senescence and increased demand for nitrogen during grain filling. This detailed characterization of the transcriptional regulation of dhurrin biosynthesis, bioactivation and remobilization genes during organ and plant development will aid elucidation of gene regulatory networks and signalling pathways that modulate gene expression and dhurrin levels. In-depth knowledge of dhurrin metabolism could improve the yield, nitrogen use efficiency and stress resilience of Sorghum .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Multiscale Modeling in the Clinic: Drug Design and Development

A wide range of length and time scales are relevant to pharmacology, especially in drug development, drug design and drug delivery. Therefore, multi-scale computational modeling and simulation methods and paradigms that advance the linkage of phenomena occurring at these multiple scales have become increasingly important. Multi-scale approaches present in silico opportunities to advance laboratory research to bedside clinical applications in pharmaceuticals research. This is achievable through the capability of modeling to reveal phenomena occurring across multiple spatial and temporal scales, which are not otherwise readily accessible to experimentation. The resultant models, when validated, are capable of making testable predictions to guide drug design and delivery. In this review we describe the goals, methods, and opportunities of multi-scale modeling in drug design and development. We demonstrate the impact of multiple scales of modeling in this field. We indicate the common mathematical techniques employed for multi-scale modeling approaches used in pharmacology and present several examples illustrating the current state-of-the-art regarding drug development for: Excitable Systems (Heart); Cancer (Metastasis and Differentiation); Cancer (Angiogenesis and Drug Targeting); Metabolic Disorders; and Inflammation and Sepsis. We conclude with a focus on barriers to successful clinical translation of drug development, drug design and drug delivery multi-scale models.

Clancy, Colleen E.↗
DOE OSTI2020

Effects of Turbulence and Temperature Fluctuations on Knock Development in an Ethanol/Air Mixture

The effects of turbulence on knock development and intensity for a thermally inhomogeneous stoichiometric ethanol/air mixture at a representative end-gas autoignition condition in internal combustion engines are investigated using direct numerical simulations with a skeletal reaction mechanism. Two- and three-dimensional simulations are performed by varying the most energetic length scale of temperature, \(l_T\) , and its relative ratio with the most energetic length scale of turbulence, \(l_T/l_e\) , together with two different levels of the turbulent velocity fluctuation, \(u'\) . It is found that \(l_T\) / \(l_e\) and the ratio of ignition delay time to eddy-turnover time, \(\tau _{ig}/\tau _t\) , are the key parameters that control the detonation development. An increase in either \(l_T\) or \(l_e\) enhances the detonation propensity by allowing a longer run-up distance for the detonation development. The characteristic length scale of the temperature field, \(l_T\) , is significantly modified by high turbulence intensity achieved by a large \(l_e\) and \(u'\) . The intense turbulence mixing effectively distributes the initial temperature field to broader scales to support the developing detonation waves, thereby increasing the likelihood of the detonation formation. On the contrary, high turbulence intensity with a short mixing time scale, achieved by a small \(l_e\) and a large \(u'\) , reduces the super-knock intensity attributed to the finer broken-up structures of detonation waves. Either \(\tau _{ig}/\tau _t\) less than unity or \(l_e = l_T\) even with a large \(u'\) is found to have no significant effect on super-knock mitigation. Finally, high turbulent intensity may induce high-pressure spikes comparable to the von Neumann spike. Overall, increased temperature and pressure by combustion heating, noticeably after the peak of heat release rate, significantly enhance the collision and interaction of multiple emerging autoignition fronts near the ending combustion process, resulting in localized high-pressure spikes.

42 ENGINEERING↗
DOE OSTI2018

Developments of Highly Multiplexed, Multi-chroic Pixels for Balloon-Borne Platforms

We present our work to develop and characterize low thermal conductance bolometers that are part of sinuous antenna multi-chroic pixels (SAMP). We use longer, thinner and meandered bolometer legs to achieve 9 pW/K thermal conductance bolometers. We also discuss the development of inductor–capacitor chips operated at 4 K to extend the multiplexing factor of the frequency domain multiplexing to 105, an increase of 60% compared to the factor currently demonstrated for this readout system. This technology development is motivated by EBEX-IDS, a balloon-borne polarimeter designed to characterize the polarization of foregrounds and to detect the primordial gravity waves through their B-mode signature on the polarization of the cosmic microwave background. EBEX-IDS will operate 20,562 transition edge sensor bolometers spread over 7 frequency bands between 150 and 360 GHz. Balloon and satellite platforms enable observations at frequencies inaccessible from the ground and with higher instantaneous sensitivity. This development improves the readiness of the SAMP and frequency domain readout technologies for future satellite applications.

42 ENGINEERING↗
DOE OSTI2019

Investigation of Stress Field and Fracture Development During Shale Maturation Using Analog Rock Systems

The emergence of hydrocarbons within shale as a major recoverable resource has sparked interest in fluid transport through these tight mudstones. Recent studies suggest the importance to recovery of microfracture networks that connect localized zones with large organic content to the inorganic matrix. This paper presents a joint modeling and experimental study to examine the onset, formation, and evolution of microfracture networks as shale matures. Both the stress field and fractures are simulated and imaged. A novel laboratory-scale, phase-field fracture propagation model was developed to characterize the material failure mechanisms that play a significant role during the shale maturation process. The numerical model developed consists of coupled solid deformation, pore pressure, and fracture propagation mechanisms. Benchmark tests were conducted to validate model accuracy. Laboratory-grade gelatins with varying Young’s modulus were used as scaled-rock analogs in two dimensional Hele-Shaw cell apparatus. Yeast within the gelatin generates gas in a fashion analogous to hydrocarbon formation as shale matures. These setups allow study and visualization of host rock elastic-brittle fracture and fracture network propagation mechanisms. The experimental setup was fitted to utilize photoelasticity principles coupled with birefringence properties of gelatin to explore visually the stress field of the gelatin as the fracture network developed. Stress optics image analysis and Linear Elastic Fracture Mechanics (LEFM) principles for crack propagation were used to monitor fracture growth for each gelatin type. Observed and simulated responses suggest gas diffusion within and deformation of the gelatin matrix as predominant mechanisms for energy dissipation depending on gelatin strength. LEFM, an experimental estimation of principal stress development with fracture growth, at different stages was determined for each gelatin rheology. Here, the interplay of gas diffusion and material deformation determines the resulting frequency and pattern of fractures. Results correlate with Young’s modulus. Experimental and computed stress fields reveal that fractures resulting from internal gas generation are similar to, but not identical to, type 1 opening mode.

58 GEOSCIENCES↗