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DOE OSTI2017

A model for simulating adaptive, dynamic flows on networks: Application to petroleum infrastructure

Simulation models can greatly improve decisions meant to control the consequences of disruptions to critical infrastructures. We describe a dynamic flow model on networks purposed to inform analyses by those concerned about consequences of disruptions to infrastructures and to help policy makers design robust mitigations. We conceptualize the adaptive responses of infrastructure networks to perturbations as market transactions and business decisions of operators. We approximate commodity flows in these networks by a diffusion equation, with nonlinearities introduced to model capacity limits. To illustrate the behavior and scalability of the model, we show its application first on two simple networks, then on petroleum infrastructure in the United States, where we analyze the effects of a hypothesized earthquake.

02 PETROLEUM↗

DOE OSTI2020

Multi-Game Modeling for Counter-Smuggling

International trade provides an avenue for terrorists to smuggle illicit materials into a target country. Policymakers need models and decision support tools that are both reliable and germane to inform their responses to this. Game theoretic approaches have been used in the analysis of counterterrorism strategies, but the models involved have often been small and abstracted. To address this need, we have developed a multi-game model to account for both security-related and economic aspects of counter-smuggling interdiction efforts. Additionally, we use different games to represent different types of interactions, and these games are then coupled to each other to form an integrated model. In this paper, we demonstrate the model's capabilities on a representative system of ports (both foreign and domestic), trade routes, and commodities. We specifically investigate the impacts of changes in screening policies at domestic ports, detection device capabilities, shipping subsidies, and worldwide corruption levels. In these studies, we find that economic factors play a large role in the interdiction task and provide correspondingly important tools for deterrence.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

Increased nitrogen use efficiency in crop production can provide economic and environmental benefits

Potential economic and environmental benefits of increasing nitrogen-use efficiency (NUE) are widely recognized but scarcely quantified. This study quantifies the effects of increased NUE on 1) the national agricultural economy using a simulation model of US agriculture and 2) regional water quality effects using a biogeochemical model for the Arkansas-White-Red river basin. Here, national economic effects are reported for NUE improvement scenarios of 10%, 20%, 50%, and 100%, whereas regional water quality effects are estimated for a 20% NUE improvement scenario in the Arkansas-White-Red river basin. Simulating a 20% increase in NUE in row crops is shown to reduce N requirements by 1.4 million tonnes y-1 and increase farmer net profits by 1.6% ($743 million) per year by 2026 over the baseline simulation for the same period. For each 10% increase in NUE, annual farm revenues for commodity crops increased over the baseline by approximately $350 million per year by 2026. Changes in crop prices and land-use relative to the baseline were less than 2%. This suggests a net benefit even though fertilizer cost savings can result in increased cultivation of land, i.e., ‘Jevon's paradox’. Results from the biogeochemical model of the Arkansas-White-Red river basin suggest that a 20% increase in NUE corresponds to a 5.72% reduction in nitrate loadings to freshwaters, with higher reductions in agricultural watersheds. The value of these reductions was estimated as $43 ha-1, for a total of $15.3 to 136.7 million yr-1 in avoided water treatment costs. After estimating the social value of increased NUE, we conclude with a discussion of potential strategies to increase efficiency and the research needed to achieve this goal. These include perennialization of the agricultural landscape, genetic crop improvement, targeted fertilizer application, and manipulation of the plant-root microbiome.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Autonomous alloy composition optimization using molecular dynamics guided by a large language model

Here, we present an autonomous materials discovery framework that couples a large language model (LLM) with molecular dynamics (MD) simulations to optimize Fe–Cr–Mn alloy compositions for tensile strength. Starting from six distinct compositions, the LLM operated as an intelligent agent, iteratively proposing changes based on prior simulation results and constraints. Over 50 iterations per case, the LLM adaptively explored the composition space, identifying high-strength regions, not easily accessible by conventional methods. The highest strength, 18.7 GPa, was achieved with Fe 71 Cr 25 Mn 4 composition, identified from a Fe 75 Cr 20 Mn 5 starting point. The LLM autonomously adjusted its strategy in real time, demonstrating closed-loop decision-making using commodity hardware. This approach showcases the potential of LLMs as scientific co-pilots, capable of accelerating materials discovery and generalizable to other domains like biology and drug design.

Autonomy↗

DOE OSTI2013

New insights into mycotoxin mixtures: The toxicity of low doses of Type B trichothecenes on intestinal epithelial cells is synergistic

Deoxynivalenol (DON) is the most prevalent trichothecene mycotoxin in crops in Europe and North America. DON is often present with other type B trichothecenes such as 3-acetyldeoxynivalenol (3-ADON), 15-acetyldeoxynivalenol (15-ADON), nivalenol (NIV) and fusarenon-X (FX). Although the cytotoxicity of individual mycotoxins has been widely studied, data on the toxicity of mycotoxin mixtures are limited. The aim of this study was to assess interactions caused by co-exposure to Type B trichothecenes on intestinal epithelial cells. Proliferating Caco-2 cells were exposed to increasing doses of Type B trichothecenes, alone or in binary or ternary mixtures. The MTT test and neutral red uptake, respectively linked to mitochondrial and lysosomal functions, were used to measure intestinal epithelial cytotoxicity. The five tested mycotoxins had a dose-dependent effect on proliferating enterocytes and could be classified in increasing order of toxicity: 3-ADON < 15-ADON ≈ DON < NIV ≪ FX. Binary or ternary mixtures also showed a dose-dependent effect. At low concentrations (cytotoxic effect between 10 and 30–40%), mycotoxin combinations were synergistic; however DON–NIV–FX mixture showed antagonism. At higher concentrations (cytotoxic effect around 50%), the combinations had an additive or nearly additive effect. These results indicate that the simultaneous presence of low doses of mycotoxins in food commodities and diet may be more toxic than predicted from the mycotoxins alone. Considering the frequent co-occurrence of trichothecenes in the diet and the concentrations of toxins to which consumers are exposed, this synergy should be taken into account. - Highlights: • We assessed the individual and combined cytotoxicity of five trichothecenes. • The tested concentrations correspond to the French consumer exposure levels. • The type of interaction in combined cytotoxicity varied with the effect level. • Low doses of Type B trichothecenes induced synergistic cytotoxicity. • Ternary combination DON–NIV–FX showed antagonism.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Nivalenol induces oxidative stress and increases deoxynivalenol pro-oxidant effect in intestinal epithelial cells

Mycotoxins are secondary fungal metabolites often found as contaminants in almost all agricultural commodities worldwide, and the consumption of food or feed contaminated by mycotoxins represents a major risk for human and animal health. Reactive oxygen species are normal products of cellular metabolism. However, disproportionate generation of reactive oxygen species poses a serious problem to bodily homeostasis and causes oxidative tissue damage. In this study we analyzed the effect of two trichothecenes mycotoxins: nivalenol and deoxynivalenol, alone and in combination, on oxidative stress in the non-tumorigenic intestinal epithelial cell line IEC-6. Our results indicate the pro-oxidant nivalenol effect in IEC-6, the stronger pro-oxidant effect of nivalenol when compared to deoxynivalenol and, interestingly, that nivalenol increases deoxynivalenol pro-oxidative effects. Mechanistic studies indicate that the observed effects were mediated by NADPH oxidase, calcium homeostasis alteration, NF-kB and Nrf2 pathways activation and by iNOS and nitrotyrosine formation. The toxicological interaction by nivalenol and deoxynivalenol reported in this study in IEC-6, points out the importance of the toxic effect of these mycotoxins, mostly in combination, further highlighting the risk assessment process of these toxins that are of growing concern. - Highlights: • Nivalenol induces oxidative stress in intestinal epithelial cells (IECs). • Nivalenol increases deoxynivalenol pro-oxidant effects in IECs. • Nivalenol and deoxynivalenol trigger antioxidant response IECs. • These results indicate the importance of mycotoxins co-contamination.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Bisphenol A impairs the memory function and glutamatergic homeostasis in a sex-dependent manner in mice: Beneficial effects of diphenyl diselenide

Bisphenol A (BPA) is a compound integrated in commodities, which consequently increases the human exposure to this toxicant. The deleterious effects of BPA exposure during periods of brain development have been documented mainly concerning the impairment in memory functions. Diphenyl diselenide (PhSe){sub 2}, an organoselenium compound, shows protective/restorative effects against memory deficits in experimental models. Thus, this study investigated the effects of (PhSe){sub 2} on the memory impairments induced by BPA exposure to male and female mice and the possible involvement of glutamatergic system in these effects. Three-week-old male and female Swiss mice received BPA (5 mg/kg), intragastrically, from 21st to 60th postnatal day. After, the animals were intragastrically treated with (PhSe){sub 2} (1 mg/kg) during seven days. The mice performed the behavioral memory tests and the [{sup 3}H] glutamate uptake and NMDA receptor subunits (2A and 2B) analyses were carried out in the hippocampus and cerebral cortex of mice. The results demonstrated that the BPA exposure induced impairment of object recognition memory in both sexes. However, it caused impairments in spatial memory in female and in the passive avoidance memory in male mice. Besides, BPA caused a decrease in the [{sup 3}H] glutamate uptake and NMDA receptor subunit levels in the cortical and hippocampal regions depending on the sex. Treatment with (PhSe){sub 2} reversed in a sex-independent manner the behavioral impairments and molecular alterations. In conclusion, BPA had a negative effect in different memory types as well as in the glutamatergic parameters in a sex-dependent manner and (PhSe){sub 2} treatment was effective against these alterations. - Highlights: • BPA exposure induced memory impairment in a sex dependent manner in mice. • (PhSe){sub 2} reversed memory impairments caused by BPA exposure in mice. • (PhSe){sub 2} modulated hippocampal and cortical [{sup 3}H]glutamate uptake in mice. • (PhSe){sub 2} restored the hippocampal and cortical NMDA receptor subunits levels.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Redesigning large-scale multimodal transit networks with shared autonomous mobility services

Here, this study addresses a large-scale multimodal transit network design problem, with Shared Autonomous Mobility Services (SAMS) as both transit feeders and an origin-to-destination mode. The framework captures spatial demand and modal characteristics, considers intermodal transfers and express services, determines transit infrastructure investment and path flows, and generates transit routes. A system-optimal multimodal transit network is designed with minimum total door-to-door generalized costs of users and operators, satisfying transit origin-destination demand within a pre-set infrastructure budget. Firstly, the geography, demand, and modes in each zone are characterized with continuous approximation. The decisions of network link investment and multimodal path flows in zonal connection optimization are formulated as a minimum-cost multi-commodity network flow (MCNF) problem and solved efficiently with a mixed-integer linear programming (MILP) solver. Subsequently, the route generation problem is solved by expanding the MCNF formulation to minimize intramodal transfers. The model is illustrated through a set of experiments with the Chicago network comprised of 50 zones and seven modes, under three scenarios. The computational results present savings in traveler journey time and operator cost demonstrating the potential benefits of collaboration between multimodal transit systems and SAMS.

Autonomous vehicles↗

DOE OSTI2025

Electrolyzers in focus: advances in CO 2 electrolyzer designs

Electrochemical CO 2 reduction (ECR) remains a viable method to reintegrate anthropogenic CO 2 into current energy infrastructures through its conversion into commodity chemicals. To facilitate the integration of ECR, electrochemical devices called electrolyzers must be implemented to overcome the inherent limitations that exist in current ECR experiments, namely kinetics and mass transport. In this review, we outline the current and advancing designs in ECR electrolyzers, with a focus on the following five electrochemical devices: membrane electrode assemblies (MEA), flow cell (FC), rotating disk electrode (RDE), rotating ring-disk electrode (RRDE), and rotating cylinder electrode (RCE). We highlight the tunable components of each electrolyzer with a forward outlook on the optimization and relevance of electrolyzer designs in upcoming ECR applications.

CO2 reduction↗

DOE OSTI2026

Arctic shipping under global change: A case study of offshore oil exports

We explore impacts of sea ice thinning and evolutions in the energy sector on future use of the Northern Sea Route (NSR) versus the Suez Canal Route (SCR), using a case study of shipping oil extracted from the offshore Russian Arctic to China. We combine an integrated human-Earth system model with a shipping cost model to incorporate impacts on both oil production and shipping costs under internally consistent scenarios. We find that the NSR could become cost-competitive with the SCR as sea ice thickness declines, especially in an RCP8.5 scenario, due to decreasing fuel and icebreaker escort costs. In a global energy evolution scenario consistent with RCP2.6, high emissions costs on the longer SCR may outweigh the costs associated with thicker sea ice on the NSR. Our novel framework provides integrated projections of NSR shipping traffic driven by a specific commodity likely to be shipped through the Arctic.

Arctic↗

DOE OSTI2014

Characterization of Coffee ringspot virus-Lavras: A model for an emerging threat to coffee production and quality

The emergence of viruses in Coffee (Coffea arabica and Coffea canephora), the most widely traded agricultural commodity in the world, is of critical concern. The RNA1 (6552 nt) of Coffee ringspot virus is organized into five open reading frames (ORFs) capable of encoding the viral nucleocapsid (ORF1p), phosphoprotein (ORF2p), putative cell-to-cell movement protein (ORF3p), matrix protein (ORF4p) and glycoprotein (ORF5p). Each ORF is separated by a conserved intergenic junction. RNA2 (5945 nt), which completes the bipartite genome, encodes a single protein (ORF6p) with homology to RNA-dependent RNA polymerases. Phylogenetic analysis of L protein sequences firmly establishes CoRSV as a member of the recently proposed Dichorhavirus genus. Predictive algorithms, in planta protein expression, and a yeast-based nuclear import assay were used to determine the nucleophillic character of five CoRSV proteins. Finally, the temperature-dependent ability of CoRSV to establish systemic infections in an initially local lesion host was quantified. - Highlights: • We report genome sequence determination for Coffee ringspot virus (CoRSV). • CoRSV should be considered a member of the proposed Dichorhavirus genus. • We report temperature-dependent systemic infection of an initially local lesion host. • We report in planta protein and localization data for five CoRSV proteins. • In silico predictions of the CoRSV proteins were validated using in vivo assays.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

Experimental investigation of the quality characteristics of agricultural plastic wastes regarding their recycling and energy recovery potential

Highlights: Black-Right-Pointing-Pointer Definition of parameters characterising agricultural plastic waste (APW) quality. Black-Right-Pointing-Pointer Analysis of samples to determine APW quality for recycling or energy recovery. Black-Right-Pointing-Pointer Majority of APW samples from various countries have very good quality for recycling. Black-Right-Pointing-Pointer Upper limit of 50% w/w soil contamination in APW acceptable for energy recovery. Black-Right-Pointing-Pointer Chlorine and heavy metals content in APW below the lowest limit for energy recovery. - Abstract: A holistic environmentally sound waste management scheme that transforms agricultural plastic waste (APW) streams into labelled guaranteed quality commodities freely traded in open market has been developed by the European research project LabelAgriWaste. The APW quality is defined by the APW material requirements, translated to technical specifications, for recycling or energy recovery. The present work investigates the characteristics of the APW quality and the key factors affecting it from the introduction of the virgin product to the market to the APW stream reaching the disposer. Samples of APW from different countries were traced from their application to the field through their storage phase and transportation to the final destination. The test results showed that the majority of APW retained their mechanical properties after their use preserving a 'very good quality' for recycling in terms of degradation. The degree of soil contamination concerning the APW recycling and energy recovery potential fluctuates depending on the agricultural plastic category and application. The chlorine and heavy metal content of the tested APW materials was much lower than the maximum acceptable limits for their potential use in cement industries.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

Technical specifications for mechanical recycling of agricultural plastic waste

Highlights: • Technical specifications for agricultural plastic wastes (APWs) recycling proposed. • Specifications are the base for best economical and environmental APW valorisation. • Analysis of APW reveals inherent characteristics and constraints of APW streams. • Thorough survey on mechanical recycling processes and industry as it applies to APW. • Specifications for APW recycling tested, adjusted and verified through pilot trials. - Abstract: Technical specifications appropriate for the recycling of agricultural plastic wastes (APWs), widely accepted by the recycling industry were developed. The specifications establish quality standards to be met by the agricultural plastics producers, users and the agricultural plastic waste management chain. They constitute the base for the best economical and environmental valorisation of the APW. The analysis of the APW streams conducted across Europe in the framework of the European project “LabelAgriWaste” revealed the inherent characteristics of the APW streams and the inherent constraints (technical or economical) of the APW. The APW stream properties related to its recycling potential and measured during pilot trials are presented and a subsequent universally accepted simplified and expanded list of APW recycling technical specifications is proposed and justified. The list includes two sets of specifications, applied to two different quality categories of recyclable APW: one for pellet production process (“Quality I”) and another one for plastic profile production process (“Quality II”). Parameters that are taken into consideration in the specifications include the APW physical characteristics, contamination, composition and degradation. The proposed specifications are focused on polyethylene based APW that represents the vast majority of the APW stream. However, the specifications can be adjusted to cover also APW of different materials (e.g. PP or PVC) that are found in very small quantities in protected cultivations in Europe. The adoption of the proposed specifications could transform this waste stream into a labelled commodity traded freely in the market and will constitute the base for the best economical and environmental valorisation of the APW.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Process design tools and techno-economic analysis for capacitive deionization

Capacitive deionization (CDI) devices use cyclical electrosorption on porous electrode surfaces to achieve water desalination. Process modeling and design of CDI systems requires accurate treatment of the coupling among input electrical forcing, input flow rates, and system responses including salt removal dynamics, water recovery, energy storage, and dissipation. Techno-economic analyses of CDI further require a method to calculate and compare between a produced commodity (e.g. desalted water) versus capital and operational costs of the system. In this work, we demonstrate a new modeling and analysis tool for CDI developed as an installable Matlab program that allows direct numerical simulation of CDI dynamics and calculation of key performance and cost parameters. The program is provided for free and is used to run open-source Simulink models. The Simulink environment sends information to the program and allows for a drag and drop design space where users can connect CDI cells to relevant periphery blocks such as grid energy, battery, solar panel, waste disposal, and maintenance/labor cost streams. The program allows for simulation of arbitrary current forcing and arbitrary flow rate forcing of one or more CDI cells. We employ validated well-mixed reactor formulations together with a non-linear circuit model formulation that can accommodate a variety of electric double layer sub-models (e.g. for charge efficiency). The program includes a graphical user interface (GUI) to specify CDI plant parameters, specify operating conditions, run individual tests or parameter batch-mode simulations, and plot relevant results. The techno-economic models convert among dimensional streams of species (e.g. feed, desalted water, and brine), energy, and cost and enable a variety of economic estimates including levelized water costs.

42 ENGINEERING↗

DOE OSTI2024

Anhydrous volatile fatty acid extraction through omniphobic membranes by hydrophobic deep eutectic solvents: Mechanistic understanding and future perspective

Volatile fatty acids (VFAs) derived from arrested anaerobic digestion (AD) can be recovered as a valuable commodity for value-added synthesis. However, separating VFAs from digestate with complex constituents and a high-water content is an energy-prohibitive process. This study developed an innovative technology to overcome this barrier by integrating deep eutectic solvents (DESs) with an omniphobic membrane into a membrane contactor for efficient extraction of anhydrous VFAs with low energy consumption. Here, a kinetic model was developed to elucidate the mechanistic differences between this novel omniphobic membrane-enabled DES extraction and the previous hydrophobic membrane-enabled NaOH extraction. Experimental results and mechanistic modeling suggested that VFA extraction by the DES is a reversible adsorption process facilitating subsequent VFA separation via anhydrous distillation. High vapor pressure of shorter-chain VFAs and low Nernst distribution coefficients of longer-chain VFAs contributed to DES-driven extraction, which could enable continuous and in-situ recovery and conversion of VFAs from AD streams.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Editorial: Water-Energy Nexus: A new journal to address a global challenge

Idaho National Laboratory and Northwestern University What is the water energy nexus and why do we need a research journal dedicated to the subject? Complex systems have many interdependencies with both positive and negative feedback. The water-energy nexus, or WEN, is a complex system intercalating two of the largest systems that impact the human condition. Much of our present civilization stems from our need for water and energy. They are essential for food and agriculture. In fact, this area is increasingly being called FEWN or food-energy-water nexus. The largest consumptive use of water is for irrigating crops. They are essential for shelter and transportation. Virtually, every civilization grew on rivers or bays. In modern times, petroleum is the largest traded commodity, which is required for transportation and mobility. In this complex system, where does the interdependenciy or nexus develop?

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Opportunities for iron and steel industrial wastewater treatment and reuse in the United States

Concerns around water security in the United States have heightened the interest in industrial water treatment and reuse to improve water efficiency and operational reliability. Alongside nationwide efforts to expand industrial capacity, primary manufacturing sectors are adopting more resource-efficient technologies. This transition is expected to shift industrial water consumption patterns, driving the need for improved treatment and reuse practices. This study investigates opportunities for water use, treatment, and reuse in the iron and steel sector through a review of academic and industry literature and interviews with industry representatives. It identifies key challenges in water and wastewater management and outlines the conditions under which innovative treatment technologies could be deployed. Based on these insights, the study presents a practical water management action plan. Furthermore, it assesses water quality targets across different process operations, evaluates existing treatment technologies, and highlights challenges and opportunities for improvement relative to future performance expectations. Although water is often perceived as a low-cost commodity, industry feedback suggests that improvements in water use and treatment efficiency are typically prioritized only when they also reduce energy use, carbon emissions, or costs. This study advocates for a direct two-way partnership between industry and research audiences to bring their attention toward sustainable industrial water use, treatment, and reuse.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2017

Autonomous control of metabolic state by a quorum sensing (QS)-mediated regulator for bisabolene production in engineered E. coli

Inducible gene expression systems are widely used in microbial host strains for protein and commodity chemical production because of their extensive characterization and ease of use. However, some of these systems have disadvantages such as leaky expression, lack of dynamic control, and the prohibitively high costs of inducers associated with large-scale production. Quorum sensing (QS) systems in bacteria control gene expression in response to population density, and the LuxI/R system from Vibrio fischeri is a well-studied example. A QS system could be ideal for biofuel production strains as it is self-regulated and does not require the addition of inducer compounds, which reduce operational costs for inducer. In this study, a QS system was developed for inducer-free production of the biofuel compound bisabolene from engineered E. coli. Seven variants of the Sensor plasmid, which carry the luxI-luxR genes, and four variants of the Response plasmid, which carry bisabolene producing pathway genes under the control of the P luxI promoter, were designed for optimization of bisabolene production. Furthermore, a chromosome-integrated QS strain was engineered with the best combination of Sensor and Response plasmid and produced bisabolene at a titer of 1.1 g/L without addition of external inducers. This is a 44% improvement from our previous inducible system. The QS strain also displayed higher homogeneity in gene expression and isoprenoid production compared to an inducible-system strain.

09 BIOMASS FUELS↗