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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Data and Scripts associated with “Lambda-PFLOTRAN: Workflow for Incorporating Organic Matter Chemistry Informed by Ultra High Resolution Mass Spectrometry into Biogeochemical Modeling.”

This data package is associated with the publication “Lambda-PFLOTRAN: Workflow for Incorporating Organic Matter Chemistry Informed by Ultra High Resolution Mass Spectrometry into Biogeochemical Modeling” submitted to Geoscientific Model Development (Muller et al., 2024). In this manuscript, organic matter chemistry and thermodynamics are directly connected to reactive transport simulators through the newly developed Lambda-PFLOTRAN (Parallel Reactive Flow and Transport model) workflow tool that succinctly incorporates organic matter chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate aerobic respiration of the organic matter and the resulting biogeochemistry. Lambda-PFLOTRAN is a python-based workflow, executed through a Jupyter Notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow, and transport code PFLOTRAN. This data package contains Jupyter Notebook based workflows for two test cases for running biogeochemical simulations of organic matter oxidation identified by FTICR-MS. It contains four primary folders (workflow, data, src, and analysis), a file-level metadata file (Muller_2024_Lambda_PFLOTRAN_Manuscript_Data_Package_flmd.csv) that lists all the files contained in this data package with a short description of each, and a data dictionary (Muller_2024_Lambda_PFLOTRAN_Manuscript_Data_Package_dd.csv) file that describes the tabular column headers. The ‘workflow’ folder contains the Jupyter Notebook based workflows for running the lambda analysis, PFLOTRAN simulation, sensitivity analysis and parameter estimation. The ‘data’ folder contains the FTICR-MS data, initial conditions, and incubation data for test cases 1 and 2 in folders titled ‘WHONDRS’ and ‘Colloids’, respectively. The data folder also has a ‘Database’ folder containing a reaction network for bulk organic matter (assumed to be CH2O) and a general database for PFLOTRAN (hanford_rxn_network). The CH2O reaction network defines bulk organic matter oxidation. Biogeochemical simulations are completed for both the lambda binned organic matter and bulk organic matter reaction networks. The ‘hanford_rxn_network’ database includes information required for PFLTORAN simulations including ion size, molar mass, and charge of the aqueous species, gases, and minerals phases. The ‘src’ folder contains python source codes for performing lambda analysis, PFLOTRAN simulation, sensitivity analysis and parameter estimation. The ‘analysis’ folder contains outputs from the test cases 1 and 2 including lambda analysis, PFLOTRAN runs and the calibration results.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Foliar element determination from field survey in association with the National Ecological Observatory Network Airborne Observation Platform survey, East River, Colorado 2018

The purpose of this dataset is to support research aimed at understanding the coupling between hydrologic and biogeochemical processes at watershed scale, particularly the relationship between aboveground vegetation characteristics and subsurface soil properties. These data are intended to inform and calibrate models of catchment-scale biogeochemical fluxes, including rock-derived nutrient cycling, and they were procured to address the following questions: (1) What is the distribution of vegetation characteristics across the study catchments? (2) Are foliar concentrations of rock-derived nutrients related to underlying lithology and soil availability, or are these signals masked by biotic nutrient cycling and retention processes?This data package contains foliar elemental data collected during the 2018 National Ecological Observatory Networks (NEON) Airborne Observation Platform (AOP) imaging spectroscopy and lidar surveys in Gunnison County, Colorado. Folair samples were collected across the East River, Washington Gulch, Slate River, and Coal Creek watersheds and contain a mixture of vegetation including meadow, shrub, and tree foliar samples. The samples were processed using aqua regia digestion and analyzed for elemental determination on inductively coupled plasma optical emission spectrometry (ICP-OES).The data package includes: (1) raw foliar elemental data files in CSV and PDF formats, (2) quality control certificates in PDF format, and (3) an aggregated CSV file containing all elemental measurements compiled across samples. No specialized software is required to access or use these files.

2018 National Ecological Observatory Network Campa↗
DOE OSTI2025

Distillable amine-based solvents for effective pretreatment of multiple biomass feedstocks

Exploring the potential of advanced distillable solvents as efficient biomass pretreatment agents is critical for biorefineries, enhancing fermentable sugar yields while enabling solvent recovery and recycling without suffering significant losses. Here, we employ distillable amine-based solvents for pretreating a wide range of lignocellulosic feedstocks, aiming to facilitate the industrial release of fermentable sugars from diverse feedstocks through enzymatic hydrolysis. Twenty-two diverse feedstocks, sourced from different geographical regions and representing various biomass categories, were surveyed for chemical (mainly carbohydrates and lignin) and lignin (S, G, and H units) profiles. Several solvents, including ethanolamine, ethanolammonium acetate, butylamine, butylammonium acetate, and triethylamine, were tested for the pretreatment of eight selected biomasses. Among these solvents, butylamine emerged as the most effective due to its favorable sugar release, excellent solvent removal rate, and low boiling point, facilitating solvent recovery and recycling. Extending butylamine pretreatment to all 22 feedstocks demonstrated desirable sugar yields and highly efficient solvent removal in the majority of the biomass sources tested. Agricultural residues and their mixtures showed particularly favorable sugar release. Despite minimal changes in cellulose crystallinity, XRD characterization of sorghum, poplar, and pine before and after butylamine pretreatment showed a decrease in intensity and a slight shift of certain peaks, indicating alterations in cellulose structure. Fourier-transform infrared spectroscopy and thermogravimetric analysis analyses suggested disruption of biomass linkages in hemicellulose and lignin, enhancing enzymatic digestibility. Scale-up experiments of the mixed agricultural feedstocks in a 1 L Parr reactor achieved over 90% glucose liberation and more than 99% butylamine removal, highlighting the scalability of the method. The resulting hydrolysates supported the growth of diverse bacterial and fungal strains, indicating downstream compatibility with commercial fermentation processes. This study presents butylamine as an effective, recoverable pretreatment solvent for a wide range of lignocellulosic feedstocks, offering a promising solution to key biorefinery challenges. The demonstrated scalability and compatibility with various biomass types and blends underscore its potential for industrial application, advancing sustainable biofuel and biochemical production.

biomass composition↗
DOE OSTI2024

Factorial experiment to identify two-way interactions between temperature, harvesting period, hydraulic retention time, and light intensity that influence the biomass productivity and phosphorus removal efficiency of a microalgae–bacteria biofilm

Rotating algae biofilm reactors (RABRs) can reduce energy requirements for wastewater reclamation but require further optimization for implementation at water resource recovery facilities (WRRF). Optimizing RABR operation is challenging because conditions at WRRF change frequently, and disregarding interaction terms related to these changes can produce incorrect conclusions about RABR behavior. This study evaluated the two-way interaction and main effects of four factors on the biomass productivity and phosphorus removal efficiency of a microalgae-bacteria biofilm grown in municipal anaerobic digester centrate, with factor levels and operating conditions selected to mimic a pilot RABR at a WRRF in Utah. Two-way interactions harvesting period*light intensity (LI), harvesting period*temperature, and LI*hydraulic retention time (HRT) had significant effects on biomass productivity: at high temperature and low LI, highest biomass productivity was achieved with a 14-day harvesting period, but at medium temperature and high LI, highest biomass productivity was achieved with a 7-day harvesting period. At high HRT, highest biomass productivity occurred at low LI, but at low HRT, highest biomass productivity occurred at high LI. Phosphorus removal was strongly influenced by LI and occurred most rapidly during the first 2 days HRT, which suggests precipitation contributed significantly to phosphorus removal. These observations provide insight for further RABR optimization.

09 BIOMASS FUELS↗
DOE OSTI2020

Fast growing high-yield wheat and canola for efficient nutrient recycling systems

Wheat and canola are two major rotation crops in the U.S. each offering advantageous traits for the agricultural value chain. Canola, a dicot rotation crop, generally offers high seed oil content. Wheat, a monocot rotation crop, offers more cellulose and other nutritious carbohydrates. As rotation crops, traits such as rapid growth rates, increased harvest yields, and high quality (digestibility, deconstructability) are desirable for food, biorefinery, and also nutrient recycling for crop rotation. Improvement of such traits has been the goal of numerous biotechnology efforts. However, alternative biotechnology techniques are typically constitutive and when applied to commercial crops have resulted in net negative consequences. For example, efforts to improve quality by lowering lignin biosynthesis have resulted in plants with poor structural integrity and diminished mass at maturity. With supports by SBIR programs from DOE and USDA, JBEI/LBNL and AFINGEN previously demonstrated engineered healthy switchgrass and alfalfa which grew with 20-30% more fermentable sugar release, 25% less lignin, faster growth, and more biomass yields than control plants. In this CRADA project supported by NASA STTR program, AFINGEN again collaborated with JBEI/LBNL and transferred the simple tissue-targeting technology from the demonstrated switchgrass and alfalfa to the two major rotation crops wheat and canola for efficient nutrient recycling systems.

09 BIOMASS FUELS↗
DOE OSTI2020

The MFiX Particle-in-Cell Method (MFiX-PIC) Theory Guide

MFiX (Multiphase Flow with Interphase eXchanges) is an open-source multiphase flow solver developed at the National Energy Technology Laboratory. Within the code, users have access to a single phase or interpenetrating continua-based multiphase two-fluid model (TFM), a discrete element model (DEM), and a particle-in-cell model (PIC). TFM, DEM, and PIC can all be used to create multiphase simulations that include hydrodynamics, chemical reactions, and heat transfer.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Summary of Expedited Results from Samples Supporting Tank Closure Cesium Removal (TCCR) Batch 3

Savannah River Remediation (SRR) is currently operating the Tank Closure Cesium Removal (TCCR) process to remove 137 Cs from tank waste supernate using an ion exchange process. As part of that process, Savannah River National Laboratory (SRNL) receives and analyzes samples in support of the qualification of each batch to be processed. SRNL recently received supernate samples retrieved from Tank 10H as well as in-tank batch contact samples for characterization in support of qualifying Batch 3 for processing through the TCCR unit. SRNL received and characterized a set of dip samples collected from Tank 10H (one surface and one variable depth sample). No solids were observed in either sample and therefore the samples were combined, and a suite of analyses were performed on the composite sample. The density of the combined sample was 1.174 g/mL (0.18 %RSD), which was consistent with the measured sodium concentration of 3.54 M (0.08 %RSD). The 137Cs activity in the sample was 4.75E+07 dpm/mL (4.28 %RSD) and the total Cs concentration was calculated to be 1.54 mg/L (1.16E-05 M). The in-tank batch contact samples consist of 0.1 g of crystalline silicotitanate (CST) contained within a teabag device. Duplicate samples were submerged in Tank 10H supernate for a period of about 13 days, after which time they were retrieved and transferred to SRNL for analysis. At SRNL the CST was rinsed to remove excess salt solution and the CST was then air dried before being digested for analysis. Results of the analysis indicated a 137 Cs loading of 3.66E+10 ± 1.40E+09 dpm/g or 16.5 ± 0.63 Ci/kg CST . This value represents a bounding upper limit as it includes the addition of two sigma uncertainty from replicate analysis of the individual teabag samples as well as the addition of the small amount of 137 Cs activity measured in the rinse solutions. The above values are based on the air-dried mass of CST. Correcting to the true dry mass using a F-factor of 0.8191 results in a maximum loading of 20.2 ± 0.77 Ci/kg CST .

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

2020 Exascale Computing Project Annual Meeting (Executive Summary Report)

The Exascale Computing Project (ECP) delivers specific applications, software products, and outcomes on DOE computing facilities. Integration across these elements for specific hardware technologies for exascale system instantiations is fundamental to ECP success. The outcome of the ECP is the delivery of a capable exascale computing ecosystem to provide breakthrough solutions addressing our most critical challenges in scientific discovery, energy assurance, economic competitiveness, and national security. This outcome is not a matter of ensuring more powerful computing systems. The ECP is designed to create more valuable and rapid insights from a wide variety of applications (“capable”), which requires a much higher level of inherent efficacy in all methods, software tools, and ECP-enabled computing technologies to be acquired by DOE laboratories (“ecosystem”). The ECP annual meeting provides a unique opportunity for the core technical expertise in the United States focused on achieving this next plateau of computational science and computing performance to engage in direct discussions on project execution. Face-to-face gatherings in technical communities like this are common and needed for the exchange of scientific ideas and technical performance. The ECP annual meeting stands apart from other technical conferences and meetings in the computing community as it is uniquely and solely focused on the execution of the ECP and the integration of technical activities leading to the creation of the exascale computing ecosystem for the future. The direct interaction of key critical technical staff, who are leaders in their respective fields, and the resulting give-and-take between software, applications, and hardware and the technical co-design therein, is unique and essential to the effective execution of the ECP. The first annual meeting was held in Knoxville, Tennessee, January 31 – February 2, 2017 and brought together, for the first time, a diverse collection of researchers from 16 DOE national laboratories as well as university computer and computational science researchers to discuss shared problems and joint solutions for the development of a capable exascale computing ecosystem. These interactions resulted in focused technical plans and an energized community centered on advances for ECP. The second annual meeting was held in Knoxville, Tennessee, February 5–9, 2018. It included 643 individual thought leaders and performers in application development, software research and deployment, and hardware research and integrators, all of whom are part of the multifaceted, billion dollar HPC community. This meeting provided a platform to discuss and disseminate numerous examples where researchers with common goals and synergistic solutions came together for the first time to deliver tangible results. Additionally, at the 2018 meeting, ECP researchers had the opportunity to digest all US HPC vendor R&D product roadmaps pointing to exascale – not only to learn how their research can play a role, but, more importantly, to influence those roadmaps to ensure successful delivery on DOE applications that will contribute to (if not solve) problems of national interest in national security, science, energy, and health, as well as growing security threats. The third annual meeting was held in Houston, Texas, January 14–17, 2019. With a 19% increase in the number of registrations (768 people), and the change in location, the third annual meeting was considered the most impactful of the three at the time. The new website provided a better platform for the dissemination of the content, the new venue as a meeting hotel instead of a conference center facilitated interactions and discussions after event hours, and the addition of an award-winning mobile event conference app (Whova) transformed dramatically the attendee experience at the event. This fourth annual meeting was held in Houston, Texas, February 3-7, 2020. This meeting had an increase in the number of attendees for a total of 824 people registered (782 attendees) and included numerous enhancements based on feedback and lessons learned from previous meetings, some of which are listed here: Improved quality of the sessions, their material and the whole program.; Had more industry participation and addition of external collaborators from overseas.; Published the full agenda earlier to better accommodate attendance and travel plans based on schedule.; Centralized all sessions in one venue.; Provided additional hotels and room blocks for the attendees.; Improved communication with the audience (links, material, directions, notifications, etc.) to go paperless.; Enhanced side meeting scheduling, management and user experience.; Made available additional space and tables for impromptu meetings and side discussions.; Improved IT and A/V solutions for speakers. In addition, our final survey captured the following points as opportunities for improvement in future meetings: consider a different meeting location that is more pedestrian friendly, reduce talks during working meals to allow more collaboration and informal time, adapt the agenda to acknowledge attendees from different timezones, consider recording some of the tutorials and/or sessions to share broadly with the HPC community, have a larger poster room, provide additional power strips, and improve the WiFi.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Analysis of Tank 38H (HTF-38-20-62, -63) and Tank 43H (HTF-43-20-60, -61) Samples for Support of the Enrichment Control and Corrosion Control Programs

SRNL analyzed samples from Tank 38H and Tank 43H to support ECP and CCP. The results indicate the concentrations of most species in the Tank 38H surface sample increased from the previous surface sample. The Tank 38H sub-surface sample shows only small changes in concentration for most major species in the solution from the previous sample. The large differences in the concentrations of major components between the Tank 38H surface and sub-surface samples indicate significant stratification of solution species within the tank. The Tank 38H surface and sub-surface samples both contained a small amount of sludge solids (<1 wt%). The Tank 43H surface and sub-surface samples are slightly more dilute than the previous samples. The Tank 43H sub-surface sample exhibits a composition more concentrated than the surface sample indicating some stratification within the tank. The Tank 38H surface and sub-surface sample both show large increases in the concentrations of uranium and plutonium likely due to the presence of sludge solids in both samples. (Note: the samples were digested and analyzed without filtration.) The total uranium concentrations of the two Tank 43H samples are similar to the previous sample results. The plutonium concentration in both Tank 43H samples appear to have decreased from the previous samples; however, the surface sample concentrations are close to the detection limit.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Development of Bio-Compatible Fluorescent Sensor

The development for biocompatible fluorescent sensors is used to understand the movement and fracking of wild boar at SRS. Current fracking methods for wild boar include physical tagging, camera monitoring, and foot tracks in the soil. None of these methods are highly effective in determining the path and habits of the animals as it depends on live imaging, soil consistency (lack of rain), and potentially a gps system is tagged properly. This system allows fracking using an additive digested by the animal and released in the urine that will fluoresce when excited with a particular laser. This method helps determine the actual movements of the animals and even provide a potential prediction model based on their routine. We partnered with Ft. Gordon to utilize their animal testing expertise in determining the best material and pathway for these materials to be excreted.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A trait-based framework for linking microbial communities with carbon transformations under precipitation change

Droughts are common throughout the world. As the climate changes, droughts may become more frequent and intense. Still, scientists are uncertain about how drought will affect the natural world, particularly the bacteria, fungi, and other microbes that live in soils. These tiny life forms are crucial because they control the Earth’s flows of carbon and essential nutrients. Researchers at the University of California, Irvine, and Lawrence Berkeley National Laboratory teamed up to study how the microbiome, or collection of bacteria and fungi in the soil, deals with drought. Since 2007, the researchers have used shelters with retractable roofs to prevent nearly half of normal rainfall from reaching grass and shrub ecosystems, and their soil microbiomes, in Southern California. The study team discovered that microbes have some clever tricks up their sleeve for surviving drought. When growing on dead grass as a food source, microbes ramp up production of specialized chemicals called osmolytes that keep their cells from drying out. But microbes growing on dead shrubs face another problem. Unlike grass, shrub leaves are a lousy food source. To digest and consume shrub leaves, microbes have to exude more enzymes, which act like biochemical chef knives that chop complex leaf molecules into bite-sized pieces. Carbon is the coin of the microbial realm, earned via enzyme action or slurping up dead plant juices. Microbes growing under normal conditions on tasty dead grass have it easy: they can spend most of their carbon currency on growth. With drought, life gets harder as microbes need to pay up for osmolytes and ramp down their growth. It gets worse with shrub leaves because microbes have to multi-task among growth, enzyme secretion, and osmolyte production. When drought hits, microbes on shrub leaves forgo the osmolytes, probably because losing the carbon revenue from enzyme investment would be a deal-breaker for survival. The next question tackled by the researchers asked how the genes controlling microbial lifestyles sort out across the tree of life. Most microbiologists thought these lifestyles would correspond to rather large branches on the tree. But the study team found that in fact, very closely related microbes differ in important and interesting ways. For example, bacteria that have nearly identical housekeeping genes respond distinctively to warming, rainfall, and plant chemistry. As a result, soil microbiomes are much richer in diversity than originally thought. And studying microbial diversity in much greater detail could open up many more possibilities for how microbial life deals with changing environmental conditions. Trying to understand microbial life without the fine details of genetic diversity is like trying to stream Netflix on a dial-up connection. By looking across the landscape, the researchers revealed that microbial diversity is absolutely critical for maintaining the planet’s flows of carbon and nutrients. The study team designed a new technology—microbial cages—for transplanting intact microbiomes. With the cages, the researchers could move microbiomes to novel environments and compare their ability to cycle carbon and nutrients. In some cases, performance tailed off when microbiomes found themselves in a new environment, but in other cases, performance rivaled or even exceeded that of the resident microbiome. And even the low performers eventually caught up to the native microbiomes if given sufficient time. These findings mean that microbiomes—at least in Southern California—may be resilient to climate shifts due to a high diversity of microbial lifestyles. Coping with heat and drought may literally be in their DNA. The last piece of the research puzzle, and a “Holy Grail” for microbial ecologists, is to forecast the behavior of diverse microbiomes. To meet this challenge, the study team developed new theory and computer models. For the first time, these models account for hundreds of different microbes and how their intricate lifestyles cope with drought. The models are starting to connect the tiniest microbes with the global cycles that sustain Earth’s farms, fields, and forests. With that connection, it will be easier for society to plan for a world with more droughts and other climate disruptions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Baylor University Campus-Wide Deep Dive

In January 2020, staff members from the Engagement and Performance Operations Center (EPOC) and the Lonestar Education And Research Network (LEARN) met with researchers and staff at Baylor University for the purpose of a Campus-Wide Deep Dive into research drivers. The goal of this meeting was to help characterize the requirements for five campus research use cases and to enable cyberinfrastructure support staff to better understand the needs of the researchers they support. Profiled scientific use cases included: - Experimental High Energy Physics (HEP) - Proton Computed Tomography (pCT) - Nutrition and Relation to Digestive Microbiome - Baylor University Core Research Facilities - Molecular Quantum-dot Cellular Automata (QCA), and Material Science of Quantum Computing - Modeling and Simulation of Low-Dimensional and Nano-Structured Materials - Computational Fluid Dynamics Material for this event included the written documentation from each of the research areas at Baylor University, documentation about the current state of technology support, and a write-up of the discussion that took place in person. The Case Studies highlighted the ongoing challenges that Baylor University has in supporting a cross-section of established and emerging research use cases. Each Case Study mentioned unique challenges which were summarized into common needs. These included: - Tradeoffs for network/software security, and usability of the resulting infrastructure. Better communication to set expectations and understand realities is required. - Computation use on campus is widespread and healthy. While no major problems were uncovered, upgrades to maintain current usage patterns and encourage growth will be required. - Storage is a critical need for enterprise use cases and research. In particular, a campus wide ‘storage architecture’ to support research use cases (e.g. instruments, data sharing) is required in the 2-5 year time window. - Instrumentation on campus is healthy and expanding. Technology must scale with this in the form of computation and storage. - Working with LEARN to upgrade network capacity (in multiples of 10G, or upgrades to 100G) will be required in the 1-3 year time frame. - Network monitoring and visibility will help to establish external science use cases. - Data sharing via portal systems is not currently a critical need, but growing in scope. EPOC can assist Baylor with options.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Development and Optimization of a Purification Process to Recover 99 Mo from Low-enriched Uranium

Supported by the DOE-NNSA Office of Material Management & Minimization (M3), a number of domestic entities are pursuing non-highly enriched uranium (non-HEU) production of 99 Mo. As the production technologies of 99Mo pivot toward low-enriched uranium (LEU) or molybdenum targets, new reaction channels and accelerators are being evaluated. Superconducting electron linear accelerators (LINACs) with high-Z converter targets can generate bremsstrahlung photons and neutron fluxes that are capable of inducing photonuclear reactions and LEU fission. A particular advantage of a LINAC is that it does not rely on HEU-fueled reactor cores (which are currently slated for LEU conversion) and can operate on an almost continuous basis. Regarding the chemical purification of 99 Mo from irradiated uranium targets under acidic digestion, there exists a procedure known as Cintichem or modifications thereof with respect to LEU (LEU Modified Cintichem process, LMC). The process relies on a number of selective precipitation steps and column chromatography to purify Mo. It is important to note that LMC prescribes the addition of stable Mo to carry 99 Mo on alpha benzoin oxime, which reduces the specific activity of 99 Mo. This is especially important for processing 99 Mo batches with lower activities (~33 Ci of 99 Mo per batch).

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

EHS Health Assessment & Health Action Plan Report (CY 2020)

Sandia National Laboratories (SNL) Employee Health Services (EHS) program believes that good health is essential to getting the most out of life, which is why we offer a variety of worksite wellness programs that put employees in control of their own health. These programs are based on current research and strategies that are proven to minimize risk and decrease the impact of illness through early detection and treatment. Services includes Health Assessments, the Virgin Pulse (VP) online wellness platform, and Health Action Plans (HAP) which include one-on-one education, organizational health initiatives, a video library, an events calendar, onsite fitness facilities, and group fitness classes. Participation in these programs help employees and their spouses earn funding for their Health Reimbursement Accounts (HRAs). The EHS Health Action Plan (HAP) initiative targets the key health risks identified through the 8-15-80 model by engaging employees to change their own healthcare story. EHS identified the most prevalent of the health risks amongst our population through Health Risk Assessment (HRA) and used that data to build Health Action Plans (HAPs). The 2020 Health Action Plans addressed improving upon inadequate sleep, lack of energy, stress, weight, physical inactivity, cardiometabolic issues (hypertension, high cholesterol, diabetes), low back pain, allergies, asthma, digestive health, tobacco use, and living well to maintaining low risk for those individuals who do not have a chronic condition to manage. These plans connect employees with our onsite registered dietitians, fitness professionals, health coaches, physical therapists, and physicians as appropriate. In addition to addressing the physical aspects of health, the plans also emphasized pre/post-assessments to encourage building behavioral and emotional skills that promote health and facilitate lifestyle changes over a minimum of three months. Just one risk reduction or behavior change can make an impact on the health of the participant’s Division as well as Sandia’s overall risk levels and ultimately its healthcare costs. Sandia employees achieved an Overall Wellness Score of 69 based on the WellSource Health Assessment (the same as last year). A score of 70-100 is considered “Doing Well”, and a score of 40-69 is in the “Caution” category. Overall in CY 2019, Sandia saw a 34% participation rate in Health Action Plan (HAP) programs (up from 33% in CY 2019) with an 89% completion rate (4% lower than CY 2019). Overall, 5,039 (347 more than CY 2019) individuals participated in 8,329 HAPs, which is 1,005 more than the last calendar year (7,324).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

US-DOE and Republic of South Africa Uranium Benchmarking: Results From Los Alamos National Laboratory (Study Report)

This report details work performed at Los Alamos National Laboratory (LANL) in support of an interlaboratory uranium (U) benchmarking collaboration between LANL, Lawrence Livermore National Laboratory (LLNL), and South African Nuclear Energy Corporation (Necsa). The goal of this interlaboratory benchmarking exercise is to compare analytical methods and data obtained on uranium reference materials CUP-2 and New Brunswick Laboratory (NBL) certified reference material (CRM) 124-2. The LANL commitments for this project include performing microwave digestion of fresh CUP-2 and CRM 124-2 powders, measuring the U isotope composition of CUP-2 and CRM 124-2 by both single-collector and multi-collector inductively coupled plasma mass spectrometry (SC-ICP-MS and MC-ICP-MS, respectively), and determining trace-element abundances in CUP-2 and CRM 124-2 by inductively coupled plasma mass spectrometry (ICP-MS). This report details the methods employed by LANL in support of these objectives and presents the data obtained during this collaborative exercise.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Modified Isotherm Modeling to Predict Cs Exchange with Crystalline Silicotitanate in Tank Waste Simulants

The U.S. Department of Energy is working to expedite processing of Hanford tank waste supernate at the Hanford Waste Treatment and Immobilization Plant. To support this goal, Washington River Protection Solutions is designing a Tank Side Cesium Removal (TSCR) system for suspended solids and cesium (Cs/ 137 Cs) removal from Hanford tank waste supernate. The ion exchange media selected for Cs removal at TSCR is crystalline silicotitanate (CST) that is manufactured in a nearly spherical form by Honeywell UOP LLC (UOP; Des Plaines, IL) as product IONSIV® R9140-B (Na form). The Zheng Anthony Miller (ZAM) isotherm model (Zheng et al. 1997) is a multicomponent ion exchange model used to predict the exchange of Group I metals onto CST. The ZAM isotherm has historically been used to predict Cs distribution values from Hanford and Savannah River Site (SRS) tank waste simulants. Figure S.1 summarizes model predictions from the ZAM isotherm that indicate poor prediction of Cs distribution values for simple and complex simulants with the engineered form of CST, IONSIV® R9140-B, and IONSIV® R9120-B where the solid line indicates a perfect fit by the model. The dotted lines indicate ±20% error. Batch contact testing with Hanford tank waste complex and simple simulants was used in conjunction with SRS simulants to experimentally determine Cs distribution values using a modification to the original isotherm model. The experimentally determined maximum Cs capacity for IONSIV® R9140-B CST in both the simple and complex matrices was found to be 0.53±0.3 mmoles Cs/g of CST. This value is not drastically different from the maximum Cs capacity of 0.58 mmoles Cs/g TAM-5 reported by Zheng et al. (1997). However, it is important to note that TAM-5 (commercially IONSIV® IE-910) is a powder. Hamm et al. (2002) determined that a dilution factor was needed to account for the Zr(OH)2 binder in the engineered form of CST. Hamm et al. determined that a dilution factor of 0.68 was appropriate to account for binder contribution and correct overprediction of Cs exchange on the engineered form of CST in ZAM calculations. This reduced the total capacity from 0.58 mmol/g with TAM-5 to 0.39 mmol/g for the engineered form of CST (Hamm et al. 2002). Despite substituting the experimentally determined maximum Cs capacity of 0.55 mmoles Cs/g for the literature-reported capacity of 0.39 mmoles Cs/g, it was determined that additional modifications to the model’s equilibrium rate constants were necessary in refining the isotherm model. The modified model overpredicted K+ uptake by the CST when compared to digested CST results described by Campbell et al. (2019). The modified model was further revised to omit three of the five K+ exchange equilibrium reactions described by ZAM to reduce the additional K+ loading seen by the model. Figure S.2 summarizes the revised model isotherm predictions plotted against measured Kd values.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

CO 2 and Renewable Electricity into Chemicals: Formic Acid Production from Coal Flue Gas

Formic acid (FA) is an industrial chemical. It is used as a preservative for silage, as a digestive aid for animals, as a fluid for fracking, as a pharmaceutical intermediate and in leather tanning. The global formic acid market is valued at 777.4 million USD in 2020 and is expected to reach 851.8 million USD by the end of 2026. A new major formic acid application is the use of formic acid as a key feedstock for the bioprocessing industry. It has the potential to grow tremendously if we can lower the cost of formic acid production compared with the current fossil-fuel one. Recently, Dioxide Materials has developed a technology that can directly convert CO 2 to pure formic acid with a three-compartment CO 2 electrolyzer. However, the electrolyzer performance needs further improvement for the technology to be commercially viable. The major objective of this project is to develop the electrolyzer technology to enable formic acid as a feedstock for the bioprocessing industry to be economically manufactured from flue gas from a coal fired pilot plant. In particular, the project is to understand how to run the electrolyzer for the conversion of CO 2 into formic acid using flue gas from a coal fired power plant as a source of CO 2 . The work will include characterizing how the performance of the electrolyzer changes with low CO 2 concentration and impurities, developing new cell designs that can still operate with feedstocks with low CO 2 concentrations, testing simulated flue gas in the electrolyzer system and developing filters to remove any impurities that arise.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Control of Carbon Allocation in Phenylpropanoid Metabolism

Understanding the molecular mechanisms by which carbon flux is partitioned in plants, and how flux through the phenylpropanoid pathway in particular is regulated and allocated to different branches of the pathway is essential for the eventual rational manipulation of phenylpropanoid flux for bioenergy applications. The phenylpropanoid pathway is responsible for the biosynthesis of a diverse array of metabolites essential for structural integrity, water transport, UV protection, and defense against herbivores and pathogens. The products of the phenylpropanoid pathway, all of which are derived from phenylalanine, range from complex, insoluble polymers such as lignin and suberin, to soluble flavonoids and hydroxycinnamate esters, to volatile compounds used to attract pollinators. By far the most abundant of these is the complex heteropolymer lignin, which accounts for a significant portion of the dry weight of not only woody plants, but also of crop residues. Decreasing or altering lignin structure to provide increased cell wall digestibility could greatly increase the cost effectiveness of converting cell wall polysaccharides to ethanol or second-generation biofuels. On the other hand, it is also possible that plants engineered to accumulate higher levels of lignin could provide improved feedstock for direct combustion and electricity generation as part of a diverse bioenergy portfolio. Consistent with the enormous commitment of energy and carbon it requires, the synthesis of lignin is under tight regulatory control. In order to influence transcription, gene-specific activators and repressors must interact with basal transcription factors and the rest of the core transcriptional machinery. In eukaryotes, this interaction is bridged by the large, multi-subunit complex known as Mediator. Despite the clear importance of Mediator throughout the eukaryotes, the complex has only recently been studied in plants. We have shown that a pair of Mediator subunits, MED5a and MED5b are required for normal regulation of phenylpropanoid pathway product accumulation. Plants lacking these proteins show increased accumulation of phenylpropanoids in multiple tissues indicating that normally they directly or indirectly repress expression of phenylpropanoid pathway genes. Furthermore, we have recently shown that MED5 plays a role in dwarfing in some low lignin plants and feedback between and within metabolic pathways of secondary metabolism in Arabidopsis. Taken together with the established roles of Mediator in transcriptional regulation, and of MED5a and MED5b in the repression of phenylpropanoid metabolism, these observations suggest that MED5a and MED5b are key components of an active, transcriptional process by which phenylpropanoid homeostasis is maintained in wild-type plants. Our research focused on expanding our understanding of the role of Mediator, as well as elucidating the mechanisms by which these proteins influence phenylpropanoid biosynthesis and how metabolite accumulation within the pathway and between metabolic pathways is essential for feedback regulatory control. This research will inform future bioengineering efforts aimed at altering carbon allocation and cell wall engineering by contributing to our understanding of the role of Mediator in regulating lignin biosynthesis, a pathway of plant metabolism that is important on a global scale.

09 BIOMASS FUELS↗