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DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

In this work, we present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ 100,000 electrons) on both many-core CPU and hybrid CPU-GPU computing architectures. This work involves improvements in the real-space formulation—via an improved treatment of the electrostatic interactions that substantially enhances the computational efficiency—as well high-performance computing aspects, including the GPU acceleration of all the key compute kernels in DFT-FE. We demonstrate the accuracy by comparing the ground-state energies, ionic forces and cell stresses on a wide-range of benchmark systems against those obtained from widely used DFT codes. Further, we demonstrate the numerical efficiency of our implementation, which yields ~ 20× CPU-GPU speed-up by using GPU acceleration on hybrid CPU-GPU nodes. Notably, owing to the parallel-scaling of the GPU implementation, we obtain wall-times of 80–140 seconds for full ground-state calculations, with stringent accuracy, on benchmark systems containing ~ 6, 000 – 15,000 electrons.

pseudopotential↗

Detailed Method for the Purification of Rhamnogalacturonan-I (RG-I) in Arabidopsis thaliana

The plant cell wall is a dynamic and complex extracellular matrix that not only provides structural integrity and determines cell shape but also mediates intercellular communication. Among its major components, pectins play essential roles in cell adhesion, wall porosity, hydration, and flexibility. Rhamnogalacturonan-I (RG-I), a structurally diverse pectic polysaccharide, remains one of the least understood components of the plant cell wall. Its backbone is substituted with arabinan, galactan, and arabinogalactan side chains that vary in length, branching, and composition across tissues, species, and developmental stages. In addition, RG-I can undergo modifications such as backbone acetylation, further contributing to its structural complexity and functional diversity. To advance understanding of RG-I, we present a detailed method for isolating RG-I from the model plant Arabidopsis thaliana . Leveraging Arabidopsis as a model system provides major advantages owing to its well-characterized genome and powerful molecular toolkit, enabling deeper investigation into the roles of RG-I in plant development and responses to environmental stress. Our method consists of two major steps: an initial chemical extraction using oxalate, followed by endo-polygalacturonase (EPG) digestion to fragment the pectic domains. An advantage of this approach is that it produces a dry material that can be stored at room temperature without special handling and does not introduce chemicals that may interfere with downstream analyses. The purified RG-I can be used for detailed compositional and structural analyses, as well as for functional studies of enzymes involved in pectin biosynthesis, modification, and degradation. Although this protocol was developed for isolating RG-I from Arabidopsis rosette leaves, it is also applicable to other Arabidopsis organs and other plant species.

25 ENERGY STORAGE↗

A transcriptomic atlas of acute stress response to low pH in multiple Issatchenkia orientalis strains

Because of its natural stress tolerance to low pH, Issatchenkia orientalis (a.k.a. Pichia kudriavzevii) is a promising non-model yeast for bio-based production of organic acids. Yet, this organism is relatively unstudied, and specific mechanisms of its tolerance to low pH are poorly understood, limiting commercial use. In this study, we selected 12 I. orientalis strains with varying acid stress tolerance (six tolerant and six susceptible) and profiled their transcriptomes in different pH conditions to study potential mechanisms of pH tolerance in this species. We identified hundreds of genes whose expression response is shared by tolerant strains but not by susceptible strains, or vice versa, as well as genes whose responses are reversed between tolerant and susceptible strains. We mapped regulatory mechanisms of transcriptomic responses via motif analysis as well as differential network reconstruction, identifying several transcription factors, including Stb5, Mac1, and Rtg1/Rtg3, some of which are known for their roles in acid response in Saccharomyces cerevisiae. Functional genomics analysis of short-listed genes and transcription factors suggested significant roles for energy metabolism and translation-related processes, as well as the cell wall integrity pathway and RTG-dependent retrograde signaling pathway. Finally, we conducted additional experiments for two organic acids, 3-hydroxypropionate and citramalate, to eliminate acid-specific effects and found potential roles for glycolysis and trehalose biosynthesis specifically for response to low pH. In summary, our approach of comparative transcriptomics and phenotypic contrasting, along with a multi-pronged bioinformatics analysis, suggests specific mechanisms of tolerance to low pH in I. orientalis that merit further validation through experimental perturbation and engineering.

59 BASIC BIOLOGICAL SCIENCES↗

Engineering 2‐Pyrone‐4,6‐Dicarboxylic Acid Production Reveals Metabolic Plasticity of Poplar

Woody biomass is a promising source of fermentable sugars for biofuels and bio-based chemicals, but its industrial use is limited by the costly biorefinery process. A viable strategy to reduce costs involves enhancing both biomass processability and the generation of high-value co-products. Here, we report the implementation of a synthetic metabolic pathway in Populus tremula × P. alba to produce 2-pyrone-4,6-dicarboxylic acid (PDC), a key building block for biodegradable plastics and high-performance materials. This artificial pathway—comprising microbial genes AroG, QsuB, PmdA, PmdB, and PmdC—enabled de novo PDC production in the stems of transgenic poplar. Pathway expression also induced substantial metabolic reprogramming and altered cell wall composition. These include the hyperaccumulation of simple phenolics like protocatechuic acid (PCA) and vanillic acid (VA), alongside reduced levels of p-hydroxybenzoic acid. A large portion of VA was ester-linked to cell wall lignin, while PCA was incorporated into the lignin backbone, forming novel benzodioxane units; concurrently, lignin in transgenic plants exhibited a drastic reduction in guaiacyl- and syringyl-units, with a notable increase in p-hydroxyphenyl-units. Hemicellulose content, particularly xylan, was also significantly increased. Moreover, expression of the PDC-pathway led to the formation of novel VA-derived suberin aromatics, enhancing suberization in bark and roots and improving salt stress tolerance. These changes led to improved saccharification efficiency, with up to 25% more glucose and 2.5 times xylose released from woody biomass. These results demonstrate the metabolic flexibility of poplar and highlight its potential for engineering cost-effective, stress-resilient bioenergy crops with enhanced biorefinery traits.

2-pyrone-4↗

Prediction of condition-specific regulatory genes using machine learning

Recent advances in genomic technologies have generated data on large-scale protein–DNA interactions and open chromatin regions for many eukaryotic species. How to identify condition-specific functions of transcription factors using these data has become a major challenge in genomic research. To solve this problem, we have developed a method called ConSReg, which provides a novel approach to integrate regulatory genomic data into predictive machine learning models of key regulatory genes. Using Arabidopsis as a model system, we tested our approach to identify regulatory genes in data sets from single cell gene expression and from abiotic stress treatments. Our results showed that ConSReg accurately predicted transcription factors that regulate differentially expressed genes with an average auROC of 0.84, which is 23.5–25% better than enrichment-based approaches. To further validate the performance of ConSReg, we analyzed an independent data set related to plant nitrogen responses. ConSReg provided better rankings of the correct transcription factors in 61.7% of cases, which is three times better than other plant tools. We applied ConSReg to Arabidopsis single cell RNA-seq data, successfully identifying candidate regulatory genes that control cell wall formation. Our methods provide a new approach to define candidate regulatory genes using integrated genomic data in plants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synthesis and acoustic properties study of castor‐oil‐based polyurethane foams with the addition of graphene‐oxide‐modified straw fibers

Abstract Polyurethane foam (PUF) can absorb sound by air friction and structural vibrations of cell walls. It is widely used as acoustic material in the automotive industry. According to existing studies, graphene oxide (GO) can improve the acoustic properties of PUF. However, GO tends to coalesce inside PUF. In this paper, straw fibers were modified with different concentrations of GO solution to embed GO on the surface of plant fibers. The GO was dispersed in the PUF using straw fibers. In addition, some studies show that the wrinkled morphology of the GO surface is believed to play a mechanical interlocking role in improving interfacial bonding, thus enhancing the stress transfer between the plant fibers and the polyurethane (PU) matrix and improving the mechanical properties of the PU composites. The acoustic and mechanical properties of the modified PU materials were observed by treating plant fibers with appropriate amounts of GO solution. The experimental study shows that the sample modified with 1 g L −1 GO solution reaches a maximum average sound absorption coefficient of 0.5838 when the straw fiber content reaches 0.5 g, and the sample modified with 2 g L −1 GO solution reaches a maximum transmission loss of 10.5333 when the straw fiber content reaches 1 g. © 2022 Society of Industrial Chemistry.

Yang, Keyao↗

Experimental evolution reveals nitrate tolerance mechanisms in Desulfovibrio vulgaris

Elevated nitrate in the environment inhibits sulfate reduction by important microorganisms of sulfate-reducing bacteria (SRB). Several SRB may respire nitrate to survive under elevated nitrate, but how SRB that lack nitrate reductase survive to elevated nitrate remains elusive. To understand nitrate adaptation mechanisms, we evolved 12 populations of a model SRB (i.e., Desulfovibrio vulgaris Hildenborough, DvH) under elevated NaNO 3 for 1000 generations, analyzed growth and acquired mutations, and linked their genotypes with phenotypes. Nitrate-evolved (EN) populations significantly (p < 0.05) increased nitrate tolerance, and whole-genome resequencing identified 119 new mutations in 44 genes of 12 EN populations, among which six functional gene groups were discovered with high mutation frequencies at the population level. In this work, we observed a high frequency of nonsense or frameshift mutations in nitrosative stress response genes (NSR: DVU2543, DVU2547, and DVU2548), nitrogen regulatory protein C family genes (NRC: DVU2394-2396, DVU2402, and DVU2405), and nitrate cluster (DVU0246-0249 and DVU0251). Mutagenesis analysis confirmed that loss-of-functions of NRC and NSR increased nitrate tolerance. Also, functional gene groups involved in fatty acid synthesis, iron regulation, and two-component system (LytR/LytS) known to be responsive to multiple stresses, had a high frequency of missense mutations. Additionally, mutations in those gene groups could increase nitrate tolerance through regulating energy metabolism, barring entry of nitrate into cells, altering cell membrane characteristics, or conferring growth advantages at the stationary phase. This study advances our understanding of nitrate tolerance mechanisms and has important implications for linking genotypes with phenotypes in DvH.

59 BASIC BIOLOGICAL SCIENCES↗

Diagnosis of PV Cell Passivation Degradation Resulting from Hot-Humid, High Voltage Potential Aging

Corrosion of the antireflective coating on the cell ("AR c corrosion") was previously observed in studies using hot-humid test conditions with external high voltage (HV) bias. Because AR c corrosion is not well understood, mini-modules (MiMos) were examined in a comparative experiment using PERC and PERT as well as legacy Al-BSF cells. For separate MiMos with the cell circuit electrical at +1500 V, -1500 V, or unbiased "V oc", test conditions in the comparative study included 60degrees C/60% RH for 96 h, as in IEC TS 62804-1; 70degrees C/70%RH for 200 h; and 85degrees C/85% RH for 200 h. Characterizations at each read point included: camera and electroluminescence (EL) imaging, colorimetry, and I-V curve tracing. Characterizations at the final read point included: SunsVoc; spatially mapping external quantum efficiency (EQE); high resolution: photoluminescence (PL), EL, and dark lock-in thermographic (DLIT) imaging. Forensics were performed on extracted cores, including scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS) and scanning Auger microscopy (SAM). Forensics were also conducted on MiMos (stepped HV aging) and full-sized modules (outdoor aging) from previous studies. AR c corrosion was specifically observed for the glass/encapsulant/cell side of +1500 V (HV+) stressed MiMos, where appearance, color, and reflectance were the characteristics most distinguished relative to simultaneously occurring degradation modes. SEM/EDS and SAM identified conversion of silicon nitride to silicon oxide or hydrous silica, preferentially occurring at the edges and tips of the pyramidal textured cell surface.

aging↗

Irradiation creep measurement and microstructural analysis of chromium nitride–coated zirconium alloy using pressurized tubes

Environmental barrier coatings for Zr-based materials are currently under development to reduce oxidation and embrittlement in light-water reactors. Chromium nitride is one such candidate for this application, particularly as accident-tolerant fuel cladding. However, quantifying the impact of coatings on the irradiation-induced creep of zircaloy (Zry) is critical as this mechanism often exceeds thermal creep rates under light-water reactor operating conditions and can be a limiting design characteristic. Additionally, examining irradiation effects in the microstructure at the coating interface is key to understanding the compatibility of the material system. Here, to accelerate the experimental measurement of irradiation creep and microstructure evolution in CrN-Zry, compact, pressurized creep tubes were fabricated and irradiated in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. Miniature, thin-walled rodlets fabricated from annealed Zr-Sn barstock were coated with CrN using physical vapor deposition (PVD) to nominal thicknesses of 4 and 8 μm. Coated and uncoated rodlet specimens were internally pressurized and welded, generating nominal circumferential hoop stresses of 0, 90, or 180 MPa under 300°C irradiation conditions. Twelve specimens were measured diametrically prior to irradiation using a low-cost, automated, contactless laser profilometer developed for this work. Specimens were irradiated in sealed capsules for one 25-day HFIR cycle, accumulating approximately 1.8 $\times$ 10 21 n/cm 2 fast fluence (E n > 10 MeV). The irradiated samples were retrieved and remeasured using the same profilometry system in a shielded hot cell facility. Irradiation creep between specimens was compared using standard statistical tests and showed that both thicknesses of CrN coating had a negligible effect on the irradiation creep strain of the Zry material. Microstructure characterization of pre- and post-irradiated CrN-Zry specimens showed minimal changes due to irradiation but did show a substantial O-rich region at the Zry-CrN interface.

36 MATERIALS SCIENCE↗

Deciphering the molecular components of the quorum sensing system in the fungus Ophiostoma piceae

Quorum sensing (QS) is a complex cell-cell communication mechanism that coordinates population-level behaviors in microbes. In eukaryotes, this phenomenon has been extensively described in the dimorphic yeast Candida albicans as its main QS molecule, the sesquiterpene alcohol farnesol, is responsible for various phenotypic (i.e., inhibition of yeast-to-hyphae transition, biofilm formation, and, hence, pathogenesis) and metabolic (i.e., induction of oxidative stress and apoptosis) changes. Ophiostoma piceae CECT 20416 is a dimorphic saprotrophic ascomycete with biotechnological interest that also produces farnesol as QS molecule, but in this case, the alcohol promotes the morphological transition to the mycelial form, biofilm formation, enzyme secretion, and melanin production. Here, we characterized the physiological response of Ophiostoma piceae to farnesol, the molecular components of the QS system of this fungus have been investigated using a “multiomics” approach that involved genomic, transcriptomic, and proteomic analyses. Some genes identified in this work are proposed as key factors in farnesol transport and signaling. We have also cataloged the genes undergoing major transcriptional changes triggered by the presence of the autoinducer, such as cell-wall remodeling, reactive oxygen species (ROS) protection, and melanin biosynthesis, using self-organizing maps. This analysis could be useful for applications in the forestry industry, for enzymes production, and for the valorization of residues. Furthermore, it might as well help to investigate the QS mechanisms of clinically relevant fungi phylogenetically related to Ophiostoma.

59 BASIC BIOLOGICAL SCIENCES↗

Plant Single-Cell Solutions for Energy and the Environment (Second Workshop Report)

Plants are important sources of energy and materials, and they collectively represent a critical component of Earth’s ecosystem. With increasing environmental stresses due to climate change and intensive agricultural practices, the need for resilient plants is greater than ever before. To secure plant resources for bioenergy, biomaterials, food, and ecosystem adaptation, a deeper understanding of the fundamental biology of plants at a cellular level is urgently needed. Plants contain a multitude of specialized cell types that compose tissues and organs. Pathogens often target specific cell types within plants, and the response of one cell to a particular stimulus is likely to be distinct from its neighbor because of underlying molecular and contextual differences. Understanding how these responses are distributed among cells, the main goal of single-cell approaches, will substantially enhance our ability to use targeted engineering for improving plant productivity and resilience. Furthermore, single-cell approaches are necessary to understand the interactions between plants and other ecosystem members such as fungi, bacteria, and archaea. Unlocking these gene-response mechanisms at a cellular level can improve our ability to adapt plants to environmental stresses, increasing their utility as feedstocks for biomaterials and bioenergy. Recent advances in high-throughput sequencing, mass spectrometry, microfluidics and miniaturization, artificial intelligence and machine learning, and bioinformatics have greatly improved our ability to detect and understand processes at a cellular level. In mammalian systems, single-cell transcriptomics has already led to many advances, such as newly identified cell types and cell-targeted treatment of diseases, and mass spectrometry-based single-cell proteomics has recently been demonstrated as a promising emerging technology. However, plant single-cell omics has lagged behind mammalian approaches due to the high cost of the technologies relative to available resources and to the innate biological features of plants, including the complexity of the cell wall and polyploidy. To better understand how single-cell methods could enable plant science, Lawrence Berkeley National Laboratory (Berkeley Lab) hosted a workshop on April 29, 2021, that brought together a diverse group of leaders in plant and/or single-cell biology. Attendees represented federal research programs and domestic and international academic institutions. During the workshop, three presenters described the current state of research in both experimental and computational approaches. While the focus of the workshop was on factors preventing plant biology researchers from fully adopting single-cell methodologies, workshop participants agreed that most barriers could be overcome with focused, strategic investment and coordinated efforts among institutions leading to significant scientific discoveries that would be difficult to obtain using more conventional technologies.

59 BASIC BIOLOGICAL SCIENCES↗

Transcriptional and translational landscape of Candida auris in response to caspofungin

Candida auris has emerged as a serious worldwide threat by causing opportunistic infections that are frequently resistant to one or more conventional antifungal medications resulting in high mortality rates. Against this backdrop, health warnings around the world have focused efforts on understanding C. auris fungal biology and effective prevention and treatment approaches to combat this fungus. To date, there is little information about the differentially expressed genes when this fungus is treated with conventional antifungals, and caspofungin is a standard echinocandin deployed in the therapy against C. auris. In this work, we treated two distinct strains of C. auris for 24h with caspofungin, and the cellular responses were evaluated at the morphological, translational and transcriptional levels. We first observed that the echinocandin caused morphological alterations, aggregation of yeast cells, and modifications in the cell wall composition of C. auris. Transcriptomic analysis revealed an upregulation of genes related to the synthesis of the cell wall, ribosome, and cell cycle after exposure to caspofungin. Supporting these findings, the integrated proteomic analysis showed that caspofungin-treated cells were enriched in ribosome-related proteins and cell wall, especially mannoproteins. Altogether, these results provide further insights into the biology of C. auris and expands our understanding regarding the antifungal activity of caspofungin and reveal cellular targets, as the mannose metabolism, that can be further explored for the development of novel antifungals.

59 BASIC BIOLOGICAL SCIENCES↗

Data for A Transcriptomic Atlas of Acute Stress Response to Low pH in Multiple Issatchenkia orientalis Strains

Because of its natural stress tolerance to low pH, Issatchenkia orientalis (a.k.a. Pichia kudriavzevii ) is a promising non-model yeast for bio-based production of organic acids. Yet, this organism is relatively unstudied, and specific mechanisms of its tolerance to low pH are poorly understood, limiting commercial use. In this study, we selected 12 I. orientalis strains with varying acid stress tolerance (six tolerant and six susceptible) and profiled their transcriptomes in different pH conditions to study potential mechanisms of pH tolerance in this species. We identified hundreds of genes whose expression response is shared by tolerant strains but not by susceptible strains, or vice versa, as well as genes whose responses are reversed between tolerant and susceptible strains. We mapped regulatory mechanisms of transcriptomic responses via motif analysis as well as differential network reconstruction, identifying several transcription factors, including Stb5, Mac1, and Rtg1/Rtg3, some of which are known for their roles in acid response in Saccharomyces cerevisiae . Functional genomics analysis of short-listed genes and transcription factors suggested significant roles for energy metabolism and translation-related processes, as well as the cell wall integrity pathway and RTG-dependent retrograde signaling pathway. Finally, we conducted additional experiments for two organic acids, 3-hydroxypropionate and citramalate, to eliminate acid-specific effects and found potential roles for glycolysis and trehalose biosynthesis specifically for response to low pH. In summary, our approach of comparative transcriptomics and phenotypic contrasting, along with a multi-pronged bioinformatics analysis, suggests specific mechanisms of tolerance to low pH in I. orientalis that merit further validation through experimental perturbation and engineering.

Conversion↗

Fracture toughness evaluations for spent nuclear fuel dry storage canister welds and spent nuclear fuel clad-pellet structures

Integrity of spent nuclear fuel (SNF) interim storage canisters is very important to the safety of the back-end nuclear fuel cycle. Stress corrosion cracking (SCC) potential of interim storage canister has been considered as a high priority. Because no post-weld heat treatment was required for forming these canisters, the high tensile residual stress existed within these canister welds. This can change the fracture resistance capacity significantly as well as increase SCC potential. Due to relative thin shell thickness of a canister weldment, the spiral notch torsion test (SNTT) method was used to estimate the canister weldment fracture toughness. SNTT was developed to measure the intrinsic fracture toughness of structural materials using small specimens. The SNTT method has been applied to a wide variety of structural materials, such as low-alloy steels, stainless steel, aluminum alloy, ceramics, concrete, and composites. The SNTT system operates by applying pure torsion to cylindrical specimens with a notch line that spirals around the specimen at a 45° pitch. In order to carry out pure torsion load mode, biaxial tension/torsion tester was developed accordingly to perform SNTT protocol. Moreover, applying fracture mechanics approach to SNF system reliability investigation is warranted due to the inherent flaws and hydride structures existed in a SNF system after nuclear reactor operation. However, none of the existing fracture toughness data deal with fuel cladding specific geometry or spent fuel material conditions, such as cladding structure with the pellet-inserts and the associated pellet clad mechanical interactions induced mixed-mode damage mechanisms. Thus, the development of an intrinsic fracture mechanics approach that is suitable for SNF materials is needed. Furthermore, due to thin wall and small dimension of clad tubing structure, the SNTT method was used to estimate the clad tubing structure fracture toughness. Fracture testing were performed on the received stainless steel canister weldment, most SNTT weld samples fracture initiation sites are at heat-affected zone (HAZ) regions. The estimated fracture toughness J Q ’ for the baseline SS304 steel is at 283 kJ/m². The estimated JQ’ for the SS304/308 weld and baseline metals are 148 kJ/m 2 and 459 kJ/m 2 , respectively. Out of cell fracture testing for spent fuel structure were carried out on the surrogate rods made of Zr-4 clad and alumina inserts, the estimated fracture toughness values for baseline Zr-4 cladding with alumina-pellet inserts are: (1) For SNTT samples with a short or medium crack length, between 5.4-mm and 8-mm, the estimate J IQ upon fracture initiation for the baseline Zr-4 cladding is at 50 kJ/m 2 with 2-sigma uncertainty of 3.26 kJ/m 2 , and the associated K IQ is at 67.46 MPa$\sqrt{m}$; and (2) For SNTT samples with a long crack length, around 13-mm, the crack initialization is deviated from that of the Mode-I tensile fracture and appears to be a mixed-mode fracture of Mode I - tensile stress and Mode III - out of plane shear stress; the estimated J MQ is at 18.9 kJ/m 2 , the associated K MQ is at 41.4 MPa$\sqrt{m}$.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Assessment of the Corrosion Risks to a Double Shell Tank During the Selective Removal of a Cesium-rich Supernate Layer - 20227

The Direct Feed Low Activity Waste (DF-LAW) activity will provide the initial feed to the Waste Treatment and Immobilization Plant at the Hanford Tank Farm facility. Feed preparation for DF-LAW will be carried out in multiple double shell waste tanks (DST) utilizing the Tank Side Cesium Removal (TSCR) process. Tank AP-106 will be an integral part of the TSCR process and hence key to the DFLAW activity. Prior to being utilized for this purpose, the Cs-137 concentration levels in the AP-106 supernate must be reduced significantly. The AP-106 re-purposing process manages normal waste tank addition procedures such that waste acceptance criteria objectives for Cs-137 removal are achieved. As this process was being developed, several concerns regarding tank integrity during and after repurposing of Tank AP-106, and the associated tanks (i.e., AP-102, AN-101, and AP-108), were addressed. The potential corrosion degradation mechanisms identified based on process knowledge included: general and pitting corrosion, caustic stress corrosion cracking, concentration cell corrosion, and microbiologically induced corrosion (MIC). A systematic approach was undertaken to assess the risk of corrosion during the AP-106 re-purposing process. The assessment considered the initial and present condition of the tank, the service history of the tank, the environmental conditions created in each tank during each stage of the process, process timing, and corrosion testing and modeling that approximated tank conditions. Based on this information, recommendations were provided to minimize the exposure of the tank to corrosive conditions. These recommendations included time limits for each stage of the process, staging of corrosion inhibitor solutions should process delays occur, and waste sampling with potential chemistry adjustments at defined steps in the process. Additionally, recommendations for post-process supernate chemistry adjustments and tank inspections were put forth. The greatest risk for this process occurs during the manipulation of large quantities of Columbia River water (i.e., greater than 450,000 gallons) within AP-106, the associated tanks and the supporting infrastructure (i.e., transfer line piping). This risk becomes more pronounced if there is a process upset and the tank walls remain exposed to a corrosive condition longer than intended. As long as the river water is blended into the supernate in a timely fashion, and the waste is adjusted appropriately with corrosion inhibitors, corrosion may be minimized and the final condition of the supernate in AP-106 and the associated tanks is expected to be in compliance with corrosion chemistry requirements. Contingency plans will be made to minimize the impact of a process upset. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Diagnosis of PV Cell Antireflective Coating Degradation Resulting from Hot-Humid, High Voltage Potential Aging

Corrosion of the antireflective coating on a photovoltaic cell ("ARc corrosion") has previously been observed in studies using hot-humid test conditions with external high-voltage (HV) bias. This study primarily focuses on known vulnerable, legacy aluminum back surface field (Al-BSF) cells in mini-modules (MiMos) put through comparative stepped stress tests. Each cell type had MiMos at +1500 V, -1500 V, or unbiased ("Voc") potential, which were sequentially subjected to test conditions of 60deg C/60% relative humidity (RH) for 96 h, as in International Electrotechnical Commission (IEC) Technical Specification 62804-1; 70 deg C/70% RH for 200 h; and 85 deg C/85% RH for 200 h. Characterizations at each step included visual camera and electroluminescence (EL) imaging, colorimetry, and current-voltage (I-V) curve tracing. Final characterizations included: Suns-Voc; spatial mapping of external quantum efficiency (EQE); high-resolution photoluminescence (PL), EL, and dark lock-in thermography (DLIT) imaging. Forensics were performed on extracted cores, including scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and scanning Auger microscopy (SAM). Forensics were also conducted on MiMos from previous studies that underwent stepped HV aging and separate outdoor aged full-sized modules. ARc corrosion was specifically seen for the glass/encapsulant/cell side of the +1500V (HV+) stressed MiMos and modules. Appearance, color, and reflectance were the most distinguishing characteristics relative to glass corrosion, gridline-corrosion and -delamination as well as other concurrent degradation modes. SEM/EDS and SAM identified conversion of silicon nitride to hydrated silica, hydrous silica, or hydrated amorphous silica, which preferentially occurred at the edges and tips of the pyramidal textured cell surface.

14 SOLAR ENERGY↗

Unstable turbulent channel flow response to spanwise-heterogeneous heat fluxes: Prandtl's secondary flow of the third kind

Turbulent secondary flows are defined as Prandtl's secondary flow of the first or second kind, the former produced by stretching and/or tilting of vorticity, the latter produced via spatial heterogeneity of Reynolds stresses. Both mechanisms are instantaneously active within inertia-dominated wall turbulence; Reynolds stress spatial heterogeneity is required for Reynolds-averaged secondary flows. Spanwise-variable surface roughness can induce turbulent stress spatial heterogeneity in the spanwise–wall-normal plane and provide sustenance for streamwise-aligned mean secondary flows. Herein, we demonstrate that turbulent secondary flows can also be sustained by spanwise variability in the surface heat flux in unstably stratified turbulent channels, defined hereafter as Prandtl's secondary flow of the third kind. Support for this mechanism is established with scaling arguments, while large-eddy simulation is used to model inertia-dominated channel turbulence responding to a lower boundary with uniform aerodynamic/hydrodynamic roughness but spanwise-variable surface heat flux. Transport equations for streamwise vorticity and turbulent kinetic energy, k, outline the conditions needed for third-kind production: shear and buoyancy production over the elevated heat flux regions necessitates lateral entrainment of low- k fluid, inducing mean counter-rotating secondary cells aligned such that upwelling and downwelling occur over the high and low heat flux regions, respectively. Buoyancy-driven production of k alters aggregate flow response and thus is a distinctly different mechanism responsible for sustenance of secondary flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Carbon nanotube biocompatibility in plants is determined by their surface chemistry

Abstract Background Agriculture faces significant global challenges including climate change and an increasing food demand due to a growing population. Addressing these challenges will require the adoption of transformative innovations into biotechnology practice, such as nanotechnology. Recently, nanomaterials have emerged as unmatched tools for their use as biosensors, or as biomolecule delivery vehicles. Despite their increasingly prolific use, plant-nanomaterial interactions remain poorly characterized, drawing into question the breadth of their utility and their broader environmental compatibility. Results Herein, we characterize the response of Arabidopsis thaliana to single walled carbon nanotube (SWNT) exposure with two different surface chemistries commonly used for biosensing and nucleic acid delivery: oligonucleotide adsorbed-pristine SWNTs, and polyethyleneimine-SWNTs loaded with plasmid DNA (PEI-SWNTs), both introduced by leaf infiltration. We observed that pristine SWNTs elicit a mild stress response almost undistinguishable from the infiltration process, indicating that these nanomaterials are well-tolerated by the plant. However, PEI-SWNTs induce a much larger transcriptional reprogramming that involves stress, immunity, and senescence responses. PEI-SWNT-induced transcriptional profile is very similar to that of mutant plants displaying a constitutive immune response or treated with stress-priming agrochemicals. We selected molecular markers from our transcriptomic analysis and identified PEI as the main cause of this adverse reaction. We show that PEI-SWNT response is concentration-dependent and, when persistent over time, leads to cell death. We probed a panel of PEI variant-functionalized SWNTs across two plant species and identified biocompatible SWNT surface functionalizations. Conclusions While SWNTs themselves are well tolerated by plants, SWNTs surface-functionalized with positively charged polymers become toxic and produce cell death. We use molecular markers to identify more biocompatible SWNT formulations. Our results highlight the importance of nanoparticle surface chemistry on their biocompatibility and will facilitate the use of functionalized nanomaterials for agricultural improvement. Graphical Abstract

59 BASIC BIOLOGICAL SCIENCES↗