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DOE OSTI2016

An Overview of P450 Enzymes: Opportunity and Challenges in Industrial Applications

Cytochrome P450 enzymes (P450s) containing a heme-iron center, are biocatalysts from all kingdoms, involvedin a large variety of reactions. Their potential in catalyzing a broad range of substrates makes perfect candidates for biotechnology applications and the production of high-value compounds. Biocatalytic reactions performed by P450s have a great interest in the pharmaceutical industry, fine chemicals, cosmetics, and for bioremediation procedures. However, the complex nature of this protein is still a major hurdle in the prospect of using their promising ability for expanding the number of industrial applications. Multiple approaches of protein engineering are currently conducted to improve activity, stability and/or substrate specificity for a given reaction. Furthermore, in combination with the appropriate biocatalyst, a suitable bioengineering process is a key step in the implementation of P450s at the industrial scale.

09 BIOMASS FUELS↗

NASA NTRS2011

Kennedy Space Center - "America's Gateway to Space"

KSC fits into the overall NASA vision and mission by moving forward so that what we do and learn will benefit all here on Earth. In January of last year, KSC revised its Mission and Vision statements to articulate our identity as we align with this new direction the Agency is heading. Currently KSC is endeavoring to form partnerships with industry, , Government, and academia, utilizing institutional assets and technical capabilities to support current and future m!issions. With a goal of safe, low-cost, and readily available access to space, KSC seeks to leverage emerging industries to initiate development of a new space launch system, oversee the development of a multipurpose crew vehicle, and assist with the efficient and timely evolution of commercial crew transportation capabilities. At the same time, KSC is pursuing modernizing the Center's infrastructure and creating a multi-user launch complex with increased onsite processing and integration capabilities.

Petro, Janet↗

DOE OSTI2016

Automated Work Package: Initial Wireless Communication Platform Design, Development, and Evaluation

The Department of Energy’s Light Water Reactor Sustainability Program is developing the scientific basis to ensure long-term reliability, productivity, safety, and security of the nuclear power industry in the United States. The Instrumentation, Information, and Control (II&C) pathway of the program aims to increase the role of advanced II&C technologies to achieve this objective. One of the pathway efforts at Idaho National Laboratory (INL) is to improve the work packages execution process by replacing the expensive, inefficient, bulky, complex, and error-prone paper-based work orders with automated work packages (AWPs). An AWP is an automated and dynamic presentation of the work package designed to guide the user through the work process. It is loaded on a mobile device, such as a tablet, and is capable of communicating with plant equipment and systems to acquire plant and procedure states. The AWP replaces those functions where a computer is more efficient and reliable than a human. To enable the automatic acquisition of plant data, it is necessary to design and develop a prototype platform for data exchange between the field instruments and the AWP mobile devices. The development of the platform aims to reveal issues and solutions generalizable to large-scale implementation of a similar system. Topics such as bandwidth, robustness, response time, interference, and security are usually associated with wireless communication. These concerns, along with other requirements, are listed in an earlier INL report. Specifically, the targeted issues and performance aspects in this work are relevant to the communication infrastructure from the perspective of promptness, robustness, expandability, and interoperability with different technologies.

Automated Work Packages↗

DOE OSTI2016

Pathways for Disposal of Commercially-Generated Tritiated Waste

From a waste disposal standpoint, tritium is a major challenge. Because it behaves like hydrogen, tritium exchanges readily with hydrogen in the ground water and moves easily through the ground. Land disposal sites must control the tritium activity and mobility of incoming wastes to protect human health and the environment. Consequently, disposal of tritiated low-level wastes is highly regulated and disposal options are limited. The United States has had eight operating commercial facilities licensed for low-level radioactive waste disposal, only four of which are currently receiving waste. Each of these is licensed and regulated by its state. Only two of these sites accept waste from states outside of their specified regional compact. For waste streams that cannot be disposed directly at one of the four active commercial low-level waste disposal facilities, processing facilities offer various forms of tritiated low-level waste processing and treatment, and then transport and dispose of the residuals at a disposal facility. These processing facilities may remove and recycle tritium, reduce waste volume, solidify liquid waste, remove hazardous constituents, or perform a number of additional treatments. Waste brokers also offer many low-level and mixed waste management and transportation services. These services can be especially helpful for small-quantity tritiated-waste generators, such as universities, research institutions, medical facilities, and some industries. The information contained in this report covers general capabilities and requirements for the various disposal/processing facilities and brokerage companies, but is not considered exhaustive. Typically, each facility has extensive waste acceptance criteria and will require a generator to thoroughly characterize their wastes. Then a contractual agreement between the waste generator and the disposal/processing/broker entity must be in place before waste is accepted. Costs for tritiated waste transportation, processing and disposal vary based a number of factors. In many cases, wastes with very low radioactivity are priced primarily based on weight or volume. For higher activities, costs are based on both volume and activity, with the activity-based charges usually being much larger than volume-based charges. Other factors affecting cost include location, waste classification and form, other hazards in the waste, etc. Costs may be based on general guidelines used by an individual disposal or processing site, but final costs are established by specific contract with each generator. For this report, seven hypothetical waste streams intended to represent commercially-generated tritiated waste were defined in order to calculate comparative costs. Ballpark costs for disposition of these hypothetical waste streams were calculated. These costs ranged from thousands to millions of dollars. Due to the complexity of the cost-determining factors mentioned above, the costs calculated in this report should be understood to represent very rough cost estimates for the various hypothetical wastes. Actual costs could be higher or could be lower due to quantity discounts or other factors.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

Abstract Raw natural gas is a complex mixture comprising methane, ethane, other hydrocarbons, hydrogen sulfide, carbon dioxide, nitrogen, and water. For sour gas fields, selective and energy‐efficient removal of H 2 S is one of the crucial challenges facing the natural‐gas industry. Separation using nanoporous materials, such as zeolites, can be an alternative to energy‐intensive amine‐based absorption processes. Herein, the adsorption of binary H 2 S/CH 4 and H 2 S/C 2 H 6 mixtures in the all‐silica forms of 386 zeolitic frameworks is investigated using Monte Carlo simulations. Adsorption of a five‐component mixture is utilized to evaluate the performance of the 16 most promising materials under close‐to‐real conditions. It is found that depending on the fractions of CH 4 , C 2 H 6 , and CO 2 , different sorbents allow for optimal H 2 S removal and hydrocarbon recovery.

Shah, Mansi S.↗

DOE OSTI2016

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

Shah, Mansi S.↗

DOE OSTI2026

Reaction Optimization for Enzymatic Deconstruction of Industrially Relevant Nylon Composites

Plastics such as polyamides (PAs) possess unique physicochemical properties that make them indispensable in modern society. However, their energy‐intensive production and challenging end‐of‐life management highlight the urgent need for efficient recycling or remanufacturing solutions. Enzymatic depolymerization offers a promising route toward circular recycling, yet remains constrained by limited enzyme characterization, lack of validation under industrially relevant conditions and substrates, and overall performance. Here, we optimized the reaction conditions for three recently discovered nylon‐degrading enzymes. One of them, Nyl12, achieved product titers with PA6 and PA66 that exceed previously reported values, without enzyme engineering or substrate pretreatment. We further demonstrated the scalability of the process and its application to complex PA‐based materials used in microelectronic components. Analysis of substrate features, including surface area and particle size, revealed key parameters governing enzymatic activity and provided a framework for future pretreatment and process optimization efforts. In combination, these efforts provide a new benchmark for enzymatic nylon recycling.

nylon↗

DOE OSTI2021

Performance of concrete under accelerated physical salt attack and carbonation

Conventional testing of physical salt attack (PSA) on concrete does not consider concomitant factors that may exist in service and alter the mechanisms and kinetics of PSA. This study adopted a combined testing approach where concrete was concurrently investigated under accelerated PSA and carbonation, simulating elements serving in heavy traffic and industrial zones, while implementing ambient conditions similar to that in geographic locations with previous cases of PSA. Based on the tested mixture design parameters [water-to-binder ratio, cement type, and supplementary cementitious materials], potential performance improvement and risks were identified. Thermal, mineralogical, and microscopy analyses elucidated the co-occurrence of complex degradation processes in concrete subjected to accelerated PSA and carbonation, which were distinctive from that induced by the single-factor PSA exposure. The synoptic results from this study may informatively improve guidance on mixture design of concrete when dual exposure to PSA and carbonation is expected in the field.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Forest residue harvest optimization: spanning the bridge between plant biology and biorefinery performance

Forestry residues have immense potential as alternative feedstocks to petroleum, yet their inherent complexity remains a major challenge to widespread use. Pairing the temporal rhythms of plant biology with biorefinery performance is critical to industrial-scale biorefinery development. Here, we provide the first report of a techno-economic analysis (TEA) and life cycle assessment (LCA) for a model integrated reductive catalytic fractionation (RCF)–molten salt hydrolysis process for forestry residues varying in tree part, species, and phenophase. All forestry residues resulted in net-negative greenhouse gas (GHG) emissions vs. comparable petroleum feedstocks, with GHG emissions potentially reduced >4.0× through composition-based feedstock selection (e.g., harvesting American beech bark in spring vs. summer). Moreover, American beech twigs/branchlets and bark in leafed and emergence phenophases, respectively, had 7.9× lower predicted phenolic minimum selling prices (MSPs) vs. other feedstocks and MSPs within the current global phenolic market range. Hemicellulose content and RCF yield emerged as key parameters impacting GHG emissions and biorefinery revenue, identifying hardwood twigs/branchlets in the leafed phenophase as optimal biofeedstocks. Biorefinery expenses were dominated by purchased equipment, raw materials, and utility costs, highlighting essential areas for future study. Notably, RCF reactor pressures drove 85–90% of equipment costs, but sensitivity analysis revealed that decreasing the pressure 20% could reduce the phenol MSP 4-fold. Structural carbohydrate dynamics were also investigated using a two-step acid hydrolysis method to resolve tissue- and species-level patterns in biomass composition throughout the year to enable harvest optimization based on TEA/LCA findings. Ultimately, elucidating the impact of biofeedstock dynamics on biorefinery performance enables harvest optimization, informed engineering design, and progress towards an expanded bioeconomy.

Shapiro, Alison J. [University of Delaware, Newark↗

DOE OSTI2016

Genetically encoded sensors enable real-time observation of metabolite production

Advances in biotechnology are enabling engineers to harness natural processes for the production of valuable new chemicals and materials. Cells engineered for chemical production act as renewable factories and redefine what is possible in industries as diverse as manufacturing, pharmaceuticals, and energy. Despite this potential, long and uncertain timelines for biobased product development hinder progress. Engineering cells for chemical production is challenging because the complexity of biology necessitates many attempted designs before an optimal combination of genetic elements or culture conditions is discovered. In this work, we develop a framework that allows design evaluation to be performed with fluorescence such that microbial chemical production can be monitored in real time without the need for sample preparation or laborious analytical techniques.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

High Temperature Thermal Barrier Coating Evaluation of Yttrium Aluminum Garnet for Gas Turbine Applications

The Solution Precursor Spray Process (SPPS) process has been shown to overcome the durability and property challenges of applying yttrium aluminum garnet (YAG) coating for high temperature thermal barrier coating (TBC) applications (1200°C+) but only limited testing has been performed in representative application environments. In this study, YAG coatings were developed to optimize microstructure and tailor properties for combustion components in an industrial gas turbine. Thermal conductivity, erosion resistance and furnace cycling durability were used to validate YAG properties against the standard yttria-stabilized zirconia coating (YSZ). Graded and multi-layered microstructures were applied to enhance performance while maintaining durability. Further YAG process development was required to replicate coating properties and optimize deposition on more complex fuel injector nozzle and combustion liner components. Rig testing of both components was performed and compared against the baseline YSZ coating validating the high temperature capability and lower thermal conductivity of the SPPS YAG coating. The components in both tests were cycled for a minimum of ten cycles with the fuel injector test targeting a higher operating temperature while the combustor liner operated at standard conditions. A development engine test is planned to further validate performance in a gas turbine engine of this promising material.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Enabling control co-design of the next generation of wind power plants

Abstract. Layout design and wake steering through wind plant control are important and complex components in the design and operation of modern wind power plants. They are currently optimized separately, but with more and more computational and experimental studies demonstrating the gains possible through wake steering, there is a growing need from industry and regulating bodies to combine the layout and control optimization in a co-design process. However, combining these two optimization problems is currently infeasible due to the excessive number of design variables and large solution space. In this article, we present a method that enables the coupled optimization of wind power plant layout and wake steering with no additional computational expense than a traditional layout optimization. We developed a geometric relationship between wind turbines to find an approximate optimal yaw angle, bypassing the need for either a nested or coupled wind plant control optimization. It also provides a significant and immediate improvement to wind power plant design by enabling the co-design of turbine layout and yaw control for wake steering. A small co-designed plant shown in this article produces 0.8 % more energy than its sequentially designed counterpart. This additional energy production comes with no additional infrastructure, turbine hardware, or control software; it is simply the outcome of optimizing the turbine layout and yaw control together, resulting in millions of dollars of additional revenue for the wind power plants of the future.

17 WIND ENERGY↗

NASA NTRS1988

Archetyping: A software generation and management methodology

Many knowledge based software generation methods have been proposed to improve software quality and programmer productivity. Several government and industry initiatives have focused on software reusability as one solution to these problems. DARTS (trademark), a General Dynamics proprietary symbolic processing technology, provides a unique solution to the reuse problem: archtyping. Archtyping is the embedding of high order language statements in text files. An advanced macroprocessor uses the text files to generate new versions of complex software systems. A DARTS program, the Software Generation and Configuration Management (SGCM) System automates the archtyping process and maintenance cycle. The DARTS technology is briefly discussed, archtyping is described, and the SGCM system is presented in detail.

Rothman, Hugh B.↗

NASA NTRS2012

Marshall Space Flight Center Materials and Processes Laboratory

Marshall?s Materials and Processes Laboratory has been a core capability for NASA for over fifty years. MSFC has a proven heritage and recognized expertise in materials and manufacturing that are essential to enable and sustain space exploration. Marshall provides a "systems-wise" capability for applied research, flight hardware development, and sustaining engineering. Our history of leadership and achievements in materials, manufacturing, and flight experiments includes Apollo, Skylab, Mir, Spacelab, Shuttle (Space Shuttle Main Engine, External Tank, Reusable Solid Rocket Motor, and Solid Rocket Booster), Hubble, Chandra, and the International Space Station. MSFC?s National Center for Advanced Manufacturing, NCAM, facilitates major M&P advanced manufacturing partnership activities with academia, industry and other local, state and federal government agencies. The Materials and Processes Laborato ry has principal competencies in metals, composites, ceramics, additive manufacturing, materials and process modeling and simulation, space environmental effects, non-destructive evaluation, and fracture and failure analysis provide products ranging from materials research in space to fully integrated solutions for large complex systems challenges. Marshall?s materials research, development and manufacturing capabilities assure that NASA and National missions have access to cutting-edge, cost-effective engineering design and production options that are frugal in using design margins and are verified as safe and reliable. These are all critical factors in both future mission success and affordability.

Tramel, Terri L.↗

DOE OSTI2020

A Survey of Multizone Airflow Simulation Software

H-Canyon simulates the building and process ventilation to ensure positive contamination control for any modifications as well as evaluating off-normal conditions. Simulations can also be used to identify air quality of personnel occupied areas. The models can be classified into two groups, single and multi-zone models. As the name states, a single zone model assumes that the building can be described by a single, well-mixed zone. Whereas large buildings have structures that must be described as multizone. Multizone airflow models deal with the difficulty of flows in a building by distinguishing the effects of internal flow restrictions. Several models have been developed that take internal partitions into account. CONTAM (currently used) is a multizone airflow program created by NIST to determine airflows including infiltration, exfiltration, wind pressures acting outside the building, buoyancy effects caused by the indoor and outdoor air temperature difference. COMIS is a multizone air infiltration, ventilation, and contaminant transport model that was developed at Lawrence Berkeley National Laboratory. COMIS deals with applied pressure distribution, airflow components, HVAC systems, schedules, and contaminant transport. EnergyPlus is designed by DOE. It supports flexible component level configuration of HVAC models and simulates sub-hourly time steps to control fast dynamic systems. The program features include providing accurate environmental performance data including energy consumption and carbon emissions, and reporting solar gains on surfaces. Heavent is used to model industrial ventilation systems to control airborne contaminants. It's designed based on the American Conference of Governmental Industrial Hygienists (ACGIH) Ventilation manual. DesignBuilder is the most recognized and advanced user interface to EnergyPlus. It gives access to all of the most frequently required simulation capabilities covering building fabric, thermal mass, glazing, shading renewables, and HVAC analysis. The objective of this study is to identify all relevant software available including commercially licensed, freely licensed, and open source, that can be used to simulate large, complex process facility ventilation systems. All discovered software tools are evaluated for salient features and compared to the software tool currently used to simulate the H-Canyon ventilation system. The design criteria of a ventilation system has two basic requirements: Supplying fresh air for the occupants and changing the air in the room sufficiently; therefore, the smells, fumes, and contaminants will be removed. In this study, first, whether the software simulates airflow (infiltration, natural ventilation, and interzonal) or considers them to be inputs is discussed. Second, if indoor contaminant levels are considered; and finally suggestions on how airflow analysis can be more appropriately accounted for when performing airflow simulation of a building. All of the airflow software reviewed for this study can account for constant infiltration and natural ventilation rates that are not affected by changes in indoor and outdoor conditions. Modelling infiltration in EnergyPlus or DesignBuilder are applicable for small buildings and not appropriate for larger buildings like the H-Canyon. The effect of wind on external pressures, infiltration, and natural and mechanical ventilation, can also be calculated using all of these software. These programs have control options to switch between natural to mechanical ventilation modes or both (hybrid). Interzonal airflow can be applied which means one zone can be specified to receive a fixed amount of air from another zone. The following ventilation modeling software is recommended for further testing: CONTAM, COMIS, Heavent. The next step in evaluating the software will consist of creating test facility simulations using evaluation copies of the software.

42 ENGINEERING↗

NASA NTRSDate not supplied

STMD-GCD Reactive Additive Manufacturing for Fourth Industrial Revolution Exploration Systems (RAMFIRE)

Elementum 3D, in partnership with NASA-MSFC under an ACO, seeks to help further increase launch performance and reduce launch and mission cost by advancing novel additively manufactured (AM) aluminum materials for large-scale complex rocket components and launch vehicle structures. The proposed outcome of this ACO is to advance large-scale directed energy deposition (DED) of highstrength aluminum alloys through process development, characterization, and testing.

RAMFIRE↗

DOE OSTI2016

Realization of the National Disposal Facility for Radioactive Waste in Bulgaria - 16611

Radioactive waste is generated in the Republic of Bulgaria from the operation and decommissioning of the country's nuclear power plants and from other sources in research, medical applications, and the industry. The need for building a National Disposal Facility (NDF) is recognized by the Bulgarian government and described and justified in its Environment Impact Assessment Decision. The Bulgarian State Enterprise for Radioactive Waste Management (SERAW) is endeavoring to build a near-surface repository for short-lived low- and intermediate-level radioactive waste (SL-LILW) to discharge its statutory responsibilities in waste management is. The European Union (EU) finances the establishment of the NDF through the Kozloduy International Decommissioning Support Fund (KIDSF). After an international tendering procedure, SERAW placed a contract for the development of the design of the NDF to the Consortium of Westinghouse Electric Spain S.A.R and DBE Technology GmbH of Germany, with ENRESA, the Spanish National Waste Management Agency providing technical review and support. Two Bulgarian companies participate also in the project as subcontractors - EQE Bulgaria and to a lesser extent KK-Project. The repository project official name is 'Technical Design and ISAR Preparation for the National Disposal Facility at Bulgaria', usually abbreviated as 'R-Project 5'. After obtaining SERAW's approval for the preferred repository conceptual design variant, the R Project 5 focused on developing the Technical Design on the one hand, and on preparing the Intermediate Safety Analysis Report (ISAR) to demonstrate the safety and suitability of the proposed NDF design on the other. These documents were handed over to the Bulgarian Nuclear Regulatory Authority (BNRA) as well as to the different authorities involved in the comprehensive licensing process required for nuclear facilities in the country. The corresponding permits have mostly been received or are expected for early 2016. In the last quarter of 2015 the procurement procedure for repository construction as turn-key project was started with the pre-qualification of possible constructors for the Phase I repository realization on a lump sum contract basis. Repository construction is now expected to start in 2016, with the start of waste disposal now scheduled for around 2020. With the realization of the Bulgarian National Disposal Facility an important milestone for waste disposal in the European Union is about to be achieved. This paper is a sequel of previously presented papers on the NDF construction, now including details of the complex licensing process that this disposal facility underwent, now in its final stages. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1996

Concurrent Probabilistic Simulation of High Temperature Composite Structural Response

A computational structural/material analysis and design tool which would meet industry's future demand for expedience and reduced cost is presented. This unique software 'GENOA' is dedicated to parallel and high speed analysis to perform probabilistic evaluation of high temperature composite response of aerospace systems. The development is based on detailed integration and modification of diverse fields of specialized analysis techniques and mathematical models to combine their latest innovative capabilities into a commercially viable software package. The technique is specifically designed to exploit the availability of processors to perform computationally intense probabilistic analysis assessing uncertainties in structural reliability analysis and composite micromechanics. The primary objectives which were achieved in performing the development were: (1) Utilization of the power of parallel processing and static/dynamic load balancing optimization to make the complex simulation of structure, material and processing of high temperature composite affordable; (2) Computational integration and synchronization of probabilistic mathematics, structural/material mechanics and parallel computing; (3) Implementation of an innovative multi-level domain decomposition technique to identify the inherent parallelism, and increasing convergence rates through high- and low-level processor assignment; (4) Creating the framework for Portable Paralleled architecture for the machine independent Multi Instruction Multi Data, (MIMD), Single Instruction Multi Data (SIMD), hybrid and distributed workstation type of computers; and (5) Market evaluation. The results of Phase-2 effort provides a good basis for continuation and warrants Phase-3 government, and industry partnership.

Abdi, Frank↗