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NASA NTRS2024

Integrated Simulations of the Sabatier and Carbon Vapor Deposition Reactor to Understand Its Impacts to Operations and Performance

The carbon vapor deposition (CVD) reactor is a technology developed by Honeywell Aerospace to convert methane, at high temperatures, into hydrogen and solid carbon. This element is coupled with a Sabatier reactor to support a closed-loop environmental control and life support system with the aim of achieving nearly complete oxygen recovery (> 95%). Initial open-loop, brassboard CVD reactor tests and simulations have shown the CVD’s ability to achieve moderately high methane conversion and high hydrogen selectivity. However, in an integrated system, additional deficiencies are expected due to recycling of unreacted or extraneous species from the Sabatier reactor (e.g., carbon dioxide, hydrogen, water) and CVD reactor (e.g., hydrocarbons, methane, etc.). Sabatier and CVD reactor models were integrated and simulated to predict potential impacts to individual reactors’ and the overall system’s performance. The simulations showed that increasing the recycle of the CVD effluent hydrogen combined with decreasing the system inlet hydrogen flow rate (i.e., drawing a stoichiometric flow rate from an electrolyzer) can lead to an oxygen recovery of > 95%. However, system integration comes at a detriment to the individual reactors. The simulations show the initial conversion from the integrated system (Sabatier = 87% and CVD = 59%) to be lower than the standalone systems (Sabatier = 91% and CVD = 69%). Furthermore, transient simulations show substrate densification, leading to worsening methane conversion coupled with increasing acetylene production, which is commensurate with soot formation. Simulations predict a shortening of the maintenance interval (i.e., time until CVD methane conversion drops below 50%) in the integrated system, which would increase the consumable substrate mass. These analyses highlight the importance of long-duration, integrated tests to corroborate these findings as well as suggest potential modifications (e.g., intermediate gas separations) to improve performance.

Air Revitalization↗

DOE OSTI2016

All-SiC Inductively Coupled Charger with Integrated Plug-in and Boost Functionalities for PEV Applications

So far, vehicular power electronics integration is limited to the integration of on-board battery chargers (OBC) into the traction drive system and sometimes to the accessory dc/dc converters in plug-in electric vehicles (PEV). These integration approaches do not provide isolation from the grid although it is an important feature that is required for user interface systems that have grid connections. This is therefore a major limitation that needs to be addressed along with the integrated functionality. Furthermore, there is no previous study that proposes the integration of wireless charger with the other on-board components. This study features a unique way of combining the wired and wireless charging functionalities with vehicle side boost converter integration and maintaining the isolation to provide the best solution to the plug-in electric vehicle users. The new topology is additionally compared with commercially available OBC systems from manufacturers.

boost converter↗

DOE OSTI2021

Technical and economic feasibility of an integrated ethanol and anthocyanin coproduction process using purple corn stover

The coproduction of high-value anthocyanin extract in the cellulosic ethanol process would diversify the co-product market, increase revenue, and potentially improve the economics of the process. The high anthocyanin concentration in the cob and structural carbohydrates in residual stover make purple corn stover an attractive source for anthocyanin and ethanol coproduction. In this study, we aimed to develop simulation models for processes integrating ethanol production and anthocyanin extraction using purple corn stover, to evaluate their techno-economic feasibility, and to compare their performance with the conventional ethanol production process using corn stover. The annual ethanol production for plants processing 2000 MT dry feedstock / day was 148.6 million L/year for the integrated processes compared with 222.6 million L/year for the conventional process. Anthocyanin production in the modified processes using dilute acid-based and water-based anthocyanin extraction processes was 1779 and 1099 MT/year, respectively. Capital investments for the integrated processes ($\$448.1$ to $\$443.8$ million) were higher than the conventional process ($\$371.9$ million). Due to high revenue from anthocyanin extract, the ethanol production cost for the integrated process using acid-based anthocyanin extraction ($\$0.36$/L) was 34.5% lower than conventional ethanol production ($\$0.55$/L). The ethanol production cost for the integrated process using water-based anthocyanin extraction ($\$0.68$/L) was higher than conventional ethanol production due to low ethanol and anthocyanin yields. The minimum ethanol selling price for the integrated process using acid-based anthocyanin extraction ($\$0.65$/L) was also lower than the conventional process ($\$0.72$/L), indicating an improvement in economic performance.

09 BIOMASS FUELS↗

DOE OSTI2018

Elliptic polylogarithms and iterated integrals on elliptic curves. Part I: general formalism

We introduce a class of iterated integrals, defined through a set of linearly independent integration kernels on elliptic curves. As a direct generalization of multiple polylogarithms, we construct our set of integration kernels ensuring that they have at most simple poles, implying that the iterated integrals have at most logarithmic singularities. We study the properties of our iterated integrals and their relationship to the multiple elliptic polylogarithms from the mathematics literature. On the one hand, we find that our iterated integrals span essentially the same space of functions as the multiple elliptic polylogarithms. On the other, our formulation allows for a more direct use to solve a large variety of problems in high-energy physics. As a result, we demonstrate the use of our functions in the evaluation of the Laurent expansion of some hypergeometric functions for values of the indices close to half integers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Impact of PACS-EMR Integration on Radiologist Usage of the EMR

The purpose of this study was to objectively quantify the impact of implementing picture archiving and communication system-electronic medical record (PACS-EMR) integration on the time required to access data in the EMR and the frequency with which data are accessed by radiologists. Time to access a clinic note in the EMR was measured before and after integration with a stopwatch and compared by t test. An IRB-approved, HIPAA-compliant retrospective review of EMR access data from security audit logs was conducted for a 14-month period spanning the integration. Correlation of these data with report signatures identified the studies in which the radiologist accessed the EMR to obtain additional clinical data. Proportions of studies with EMR access were plotted and compared before and after integration using a chi-square test. Time to access the EMR decreased from 52 to 6 s (p < 0.001). Proportion of studies with EMR access increased from 36.7% (10,175/27,773) to 44.9% (10,843/24,153) after integration (p < 0.001). Integrating PACS and the EMR substantially decreases the time to access the EMR and is associated with a significant increase in the proportion of studies for which radiologists obtain additional clinical data.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

An efficient method to integrate polynomials over polytopes and curved solids

Here in this paper, we present an efficient approach to compute the integral of monomials and polynomials over polyhedra and regions defined by parametric curved boundary surfaces. We use Euler's theorem for homogeneous functions in combination with Stokes's theorem to reduce the integration of a monomial over a three-dimensional solid to its boundary. If the solid is a polytope, through a recursive application of these theorems, the integral is further reduced to just the evaluation of the monomial and its derivatives at the vertices of the polytope. The present approach is simpler than existing techniques that rely on repeated use of the divergence theorem, which require the antiderivative of the monomials and the projection of these functions onto hyperplanes. For convex and nonconvex polytopes, our approach does not introduce any approximation for the integration of monomials. For curved solid regions bounded by surfaces that admit a parameterization, the same approach yields simplified formulas to compute the integral of any homogeneous function, including monomials. For surfaces parameterized by polynomial surfaces (such as Bezier surface triangles and B-spline patches), the method yields machine-precision accuracy for the volumetric integration of monomials with an appropriate quadrature rule. Numerical examples over regions bounded by polynomial surfaces and rational surfaces are presented to establish the accuracy and efficiency of the method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Tools for integrating environmental objectives into policy and practice: What works where?

An abundance of approaches, strategies, and instruments – in short: tools – have been developed that intend to stimulate or facilitate the integration of a variety of environmental objectives into development planning, national or regional sectoral policies, international agreements, business strategies, etc. These tools include legally mandatory procedures, such as Environmental Impact Assessment and Strategic Environmental Assessment; more voluntary tools such as environmental indicators developed by scientists and planning tools; green budgeting, etc. A relatively underexplored question is what integration tool fits what particular purposes and contexts, in short: “what works where?”. This paper intends to contribute to answering this question, by first providing conceptual clarity about what integration entails, by suggesting and illustrating a classification of integration tools, and finally by summarising some of the lessons learned about how and why integration tools are (not) used and with what outcomes, particularly in terms of promoting the integration of environmental objectives.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Multi-actor involvement for integrating ecosystem services in strategic environmental assessment of spatial plans

Integrating an ecosystem services (ES) approach into Strategic Environmental Assessment (SEA) of spatial plans potentially enhances the consideration of the value of nature in decision making and policy processes. However, there is increasing concern about the institutional context and a lack of a common understanding of SEA and ecosystem services for adopting them as an integrated framework. This paper addresses this concern by analysing the current understanding and network relations in a multi-actor arrangement as a first step towards a successful integration of ES in SEA and spatial planning. Our analysis focuses on a case study in Chile, where we administered a questionnaire survey to some of the main actors involved in the spatial planning process. The questionnaire focused on issues such as network relations among actors and on conceptual understanding, perceptions and challenges for integrating ES in SEA and spatial planning, knowledge on methodological approaches, and the connections and gaps in the science-policy interface. Our findings suggest that a common understanding of SEA and especially of ES in a context of multiple actors is still at an initial stage in Chile. Additionally, the lack of institutional guidelines and methodological support is considered the main challenge for integration. We conclude that preconditions exist in Chile for integrating ES in SEA for spatial planning, but they strongly depend on appropriate governance schemes that promote a close science-policy interaction, as well as collaborative work and learning. - Highlights: • Linking ecosystem services in SEA is an effective framework for sustainability. • Multi-actor understanding and networks in ecosystem services and SEA were analyzed. • Understanding of SEA and especially of ES is still in an initial stage in Chile. • A lack of institutional guidelines is one of the key challenges for this link.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Association between sperm DNA integrity and seminal plasma antioxidant levels in health workers occupationally exposed to ionizing radiation

There is a paucity of data regarding the association between occupational radiation exposure and risk to human fertility. Recently, we provided the first evidence on altered sperm functional characteristics, DNA damage and hypermethylation in radiation health workers. However, there is no report elucidating the association between seminal plasma antioxidants and sperm chromatin integrity in occupationally exposed subjects. Here, we assessed the seminal plasma antioxidants and lipid peroxidation level in 83 men who were occupationally exposed to ionizing radiation and then correlated with the sperm chromatin integrity. Flow cytometry based sperm chromatin integrity assay revealed a significant decline in αt value in the exposed group in comparison to the non-exposed group (P<0.0001). Similarly, both total and reduced glutathione levels and total antioxidant capacity in the seminal plasma were significantly higher in exposed group than the non-exposed group (P<0.01, 0.001 and 0.0001, respectively). However, superoxide dismutase level and malondialdehyde level, which is an indicator of lipid peroxidation in the seminal plasma, did not differ significantly between two groups. The total antioxidant capacity (TAC) and GSH level exhibited a positive correlation with sperm DNA integrity in exposed subjects. To conclude, this study distinctly shows that altered sperm chromatin integrity in radiation health workers is associated with increase in seminal plasma antioxidant level. Further, the increased seminal plasma GSH and TAC could be an adaptive measure to tackle the oxidative stress to protect genetic and functional sperm deformities in radiation health workers. - Highlights: • Seminal plasma antioxidants were measured in men occupationally exposed to radiation. • Sperm chromatin integrity was significantly affected in the exposed group. • Glutathione and total antioxidant capacity was significantly higher in exposed group. • Sperm DNA damage in exposed subjects affected seminal plasma antioxidant level.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

An information diffusion technique to assess integrated hazard risks

An integrated risk is a scene in the future associated with some adverse incident caused by multiple hazards. An integrated probability risk is the expected value of disaster. Due to the difficulty of assessing an integrated probability risk with a small sample, weighting methods and copulas are employed to avoid this obstacle. To resolve the problem, in this paper, we develop the information diffusion technique to construct a joint probability distribution and a vulnerability surface. Then, an integrated risk can be directly assessed by using a small sample. A case of an integrated risk caused by flood and earthquake is given to show how the suggested technique is used to assess the integrated risk of annual property loss.

58 GEOSCIENCES↗

DOE OSTI2023

Boosting the performances of protonic solid oxide fuel cells for co-production of propylene and electricity from propane by integrating thermo- and electro- catalysis

Protonic solid oxide fuel cells (p-SOFC) integrated with clean thermal energy sources are promising platforms for decarbonized chemical production in addition to power generation, such as on-purpose propylene production from propane dehydrogenation (PDH). The catalytic performance of the conventional nickel-cermet-based anode materials in p-SOFC for propane conversion is restrained by their low active surface area and proneness to coking. In this work, by integration of a highly efficient industry-relevant thermal catalyst PtGa/ZSM-5 for PDH reaction, we demonstrate that both the electrochemical and catalytic performance of the propane-fueled p-SOFC can be effectively enhanced. The PtGa catalyst integrated p-SOFC exhibits a peak power density of 93 mW cm -2 at 600°C, which is greater by about 100% and 50% than that without catalyst or with a perovskite-based (Pr 0.3 Sr 0.7 ) 0.9 Ni 0.1 Ti 0.9 O 3 (PSNT) catalyst layer, respectively. The PDH activity and olefin selectivity of the PtGa catalyst is also significantly higher than that of the PSNT catalyst. In addition, much improved coke tolerance and propylene selectivity (over 90%) compared to the catalyst-free Ni-cermet anode materials were achieved by integrating the industrial catalyst layer. The propane conversion can be further improved by an applied current density, whereas the olefin selectivity is almost unaltered. The excellent performance of the PtGa catalyst integrated p-SOFC is attributed to the high surface area, intrinsically high catalytic activity, selectivity, and anti-coking properties of the catalytic layer for propane conversion. In conclusion, this work provides a general approach and a case study for boosting the performances of p-SOFCs in chemical production by integrating thermo- and electro- catalysis.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2019

Taylor states in stellarators: A fast high-order boundary integral solver

We present a boundary integral equation solver for computing Taylor relaxed states in non-axisymmetric solid and shell-like toroidal geometries. The computation of Taylor states in these geometries is a key element for the calculation of stepped pressure stellarator equilibria. The integral representation of the magnetic field in this work is based on the generalized Debye source formulation, and results in a well-conditioned second-kind boundary integral equation. The integral equation solver is based on a spectral discretization of the geometry and unknowns, and the computation of the associated weakly-singular integrals is performed with high-order quadrature based on a partition of unity. The resulting scheme for applying the integral operator is then coupled with an iterative solver and suitable preconditioners. Several numerical examples are provided to demonstrate the accuracy and efficiency of our method, and a direct comparison with the leading code in the field is reported.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

On the classification of weakly integral modular categories

In this paper we classify all modular categories of dimension 4m, where m is an odd square-free integer, and all rank 6 and rank 7 weakly integral modular categories. This completes the classification of weakly integral modular categories through rank 7. In particular, our results imply that all integral modular categories of rank at most 7 are pointed (that is, every simple object has dimension 1). All the non-integral (but weakly integral) modular categories of ranks 6 and 7 have dimension 4m, with m an odd square free integer, so their classification is an application of our main result. The classification of rank 7 integral modular categories is facilitated by an analysis of the two group actions on modular categories: the Galois group of the field generated by the entries of the S-matrix and the group of invertible isomorphism classes of objects. We derive some valuable arithmetic consequences from these actions.

modular categories↗

DOE OSTI2017

Development of a high efficiency integration system and promoter library for rapid modification of Pseudomonas putida KT2440

Pseudomonas putida strains are highly robust bacteria known for their ability to efficiently utilize a variety of carbon sources, including aliphatic and aromatic hydrocarbons. Recently, P. putida has been engineered to valorize the lignin stream of a lignocellulosic biomass pretreatment process. Nonetheless, when compared to platform organisms such as Escherichia coli, the toolkit for engineering P. putida is underdeveloped. Heterologous gene expression in particular is problematic. Plasmid instability and copy number variance provide challenges for replicative plasmids, while use of homologous recombination for insertion of DNA into the chromosome is slow and laborious. Furthermore, heterologous expression efforts to date typically rely on overexpression of exogenous pathways using a handful of poorly characterized promoters. In order to improve the P. putida toolkit, we developed a rapid genome integration system using the site-specific recombinase from bacteriophage Bxb1 to enable rapid, high efficiency integration of DNA into the P. putida chromosome. We also developed a library of synthetic promoters with various UP elements, -35 sequences, and -10 sequences, as well as different ribosomal binding sites. We tested these promoters using a fluorescent reporter gene, mNeonGreen, to characterize the strength of each promoter, and identified UP-element-promoter-ribosomal binding sites combinations capable of driving a ~150-fold range of protein expression levels. One additional integrating vector was developed that confers more robust kanamycin resistance when integrated at single copy into the chromosome. This genome integration and reporter systems are extensible for testing other genetic parts, such as examining terminator strength, and will allow rapid integration of heterologous pathways for metabolic engineering.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Medium-temperature phase change material integration in domestic heat pump water heaters for improved thermal energy storage

In this review, we examine state-of-the-art developments in integrating phase change materials (PCMs) for thermal energy storage (TES) in domestic heat pump water heaters (HPWHs). The component design optimization and control optimization of HPWHs and TES are reviewed for insight into improving the thermal capacity and efficiency of a PCM-integrated HPWH. The state-of-the-art review is categorized by the stage of development of the PCM for deployment in HPWHs. To select appropriate PCMs for HPWHs, a six-factor down-selection process is used to determine the best material(s) for integration in HPWHs with appropriate heat exchanger design. Ultimately, food-grade PCMs appear to be the best candidate for integration of TES in domestic HPWHs because they are nontoxic, highly cyclable, and have heat transfer properties accommodable to water heating when integrated in a manner to overcome the thermal conductivity limitations of the material. A key parameter of water heating performance is thermal heating power of the PCM component, which is not often reported. Many studies report significant improvement in capacity and efficiency. Furthermore, many performance metrics are identified from the literature to quantify the system performance, but agreement across studies is not found. Unified energy factor and first hour rating performance tests are required for commercially available HPWHs, and these performance metrics could homogenize the literature. Ultimately, we find that select PCMs are ready for deployment with HPWHs for performance improvement, and component design and control optimizations are new avenues of research and development required for a commercially viable PCM-integrated HPWH system.

25 ENERGY STORAGE↗

DOE OSTI2018

Student-Friendly Guide to Molecular Integrals

Preceding even the Hartree–Fock method, molecular integrals are the very foundation upon which quantum chemical molecular modeling depends. Discussions of molecular integrals are normally found only in advanced and technical texts or articles. The objective of the present article is to provide less experienced readers, or students in a physical/computational chemistry course, a thorough understanding of molecular integrals. Through a series of detailed Handouts, the student/reader can participate in the derivation of molecular integrals, and in turn implement them in computer code. Hartree–Fock theory is discussed in enough detail to motivate the molecular integrals and address such topics as the atomic orbital basis. An introduction to the programming language of choice, Python3, is provided, tailored toward developing the essential skills necessary for implementing molecular integrals. In conclusion, the article is intended to be useful not only to instructors of physical/computational chemistry, but also to any reader who has independently sought a primer on this elusive subject.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

An approach to developing an integrated pyroprocessing simulator

Pyroprocessing has been studied for a decade as one of the promising fuel recycling options in Korea. We have built a pyroprocessing integrated inactive demonstration facility (PRIDE) to assess the feasibility of integrated pyroprocessing technology and scale-up issues of the processing equipment. Even though such facility cannot be replaced with a real integrated facility using spent nuclear fuel (SF), many insights can be obtained in terms of the world's largest integrated pyroprocessing operation. In order to complement or overcome such limited test-based research, a pyroprocessing Modelling and simulation study began in 2011. The Korea Atomic Energy Research Institute (KAERI) suggested a Modelling architecture for the development of a multi-purpose pyroprocessing simulator consisting of three-tiered models: unit process, operation, and plant-level-model. The unit process model can be addressed using governing equations or empirical equations as a continuous system (CS). In contrast, the operation model describes the operational behaviors as a discrete event system (DES). The plant-level model is an integrated model of the unit process and an operation model with various analysis modules. An interface with different systems, the incorporation of different codes, a process-centered database design, and a dynamic material flow are discussed as necessary components for building a framework of the plant-level model. As a sample model that contains methods decoding the above engineering issues was thoroughly reviewed, the architecture for building the plant-level-model was verified. By analyzing a process and operation-combined model, we showed that the suggested approach is effective for comprehensively understanding an integrated dynamic material flow. This paper addressed the current status of the pyroprocessing Modelling and simulation activity at KAERI, and also predicted its path forward.

42 ENGINEERING↗

DOE OSTI2023

Self-consistent integrated modeling of combined hybrid discharge-laser produced plasma devices for extreme ultraviolet metrology

Discharge- and laser-produced plasma (DLPP) devices are being used as light sources for extreme ultraviolet (EUV) generation. A key challenge for both, DPP and LPP, is achieving sufficient brightness to support the throughput requirements of nanometrology tools. To simulate the environment of a hybrid DLPP device and optimize the EUV output, we have developed an integrated HEIGHTS-DLPP computer simulation package. The package integrates simulation of two evolving plasmas (DPP and LPP) and includes modeling of a set of integrated self-consistent processes: external power source and plasma energy balance, plasma resistive magnetohydrodynamics, plasma heat conduction, detailed radiation transport (RT), and laser absorption and refraction. We simulated and optimized DLPP devices using Xe gas as a target material. We synchronized the external circuit parameters, chamber gas parameters, and laser beam temporal and spatial profiles to achieve maximum EUV output. The full 3D Monte Carlo scheme was integrated for detailed RT and EUV output calculations in Xe using more than 3600 spectral groups. The modeling results are in good agreement with Julich Forschungszentrum experimental data. Theoretical models, developed and integrated into the HEIGHTS package, showed wide capabilities and flexibility. In conclusion, the models and package can be used for optimization of the experimental parameters and settings, investigation of DLPP devices with complex design, analyzing the impact of integrated spatial effects and working timeline arrangement on the final EUV output, and EUV source size, shape, and angular distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗