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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Integrating Cyber-Informed Engineering into Process Automation

As organizations increasingly automate their core missions and essential functions to address business risks and enhance efficiency, process automation becomes pivotal. This shift, involving minimal or no manual intervention, significantly impacts an organization's cyber-risk landscape. While automation drives efficiencies, it also introduces new cyber risks if not properly managed. Cyber-Informed Engineering (CIE) provides a proactive framework for managing these digital risks, enhancing cyber-resilience in process automation. This document supports organizations in applying CIE principles to mitigate the cyber risks associated with automation. The outlined approach can be independently implemented to improve any organization’s cyber-resilience, ensuring that the advantages of automation do not result in unaddressed or unmanaged digital risks. It serves as a starting point, offering considerations for integrating CIE principles and practices into organizational processes. CIE is presented as an iterative process, fostering continuous improvement and reinforcing the engineering and operational cultures to manage digital risks effectively. The document is structured as follows: Section 1 provides background on CIE and process automation, and their integration. Section 2 explores the twelve CIE principles in the context of process automation, highlighting key questions, engineering considerations, and implications for digital risk management. Section 3 synthesizes the findings and offers recommendations to advance resilience by design.

42 - ENGINEERING↗
DOE OSTI2020

American Nuclear Society Winter Meeting – Chemistry Tutorial

What is a Process Engineer?; What is a typical uranium flow sheet (e.g. process flow diagram)?; Process Engineering Considerations; Common miscommunications; Common operational “upsets” (e.g. expected abnormal or off-normal events)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

2022 American Conference on Neutron Scattering (ACNS 2022)

The 11th American Conference on Neutron Scattering (ACNS 2022) will be held on June 5-9, 2022, in Boulder, CO. The Conference will provide essential information on the breadth and depth of current neutron-related research worldwide. Hosted by the Neutron Scattering Society of America, this year’s Conference will feature a combination of invited and contributed talks, poster sessions, and tutorials. Topics of the conference are: Advances in Neutron Facilities, Instrumentation and Software: Developments in sources, instrumentation, sample environments and control software. Hard Condensed Matter: Magnetism, correlated metals, quantum/topological materials, superconductors, ferroelectrics, multiferroics, glasses, and disorder phenomena. Submissions outlining examples of neutron scattering in industrial and engineering applications involving hard condensed matter systems are also encouraged. Soft Matter: Neutron studies of soft materials and related fields including in situ and in operando studies. Polymers, surfactants, emulsions, gels, nanoparticles, colloidal suspensions and more. Submissions of computational studies or applications of machine learning beneficial to neutron scattering experiments, as well as examples of neutron scattering in industrial and engineering applications are strongly encouraged. Biology, Biophysics and Biotechnology: Neutron studies of biological and biologically relevant systems. Proteins, bio membranes, biological assemblies, natural materials, nucleic acids, drug-delivery platforms and biomedical systems. Submissions of computational studies or applications of machine learning beneficial to biological neutron scattering experiments, as well as examples of neutron scattering in applied research involving biological systems, are strongly encouraged. Materials Chemistry and Energy: Neutron-based studies of functional materials and materials for energy applications. Examples include porous materials such as metal organic frameworks (MOFs), zeolites; phosphors; novel pigments; electrolytes; catalysts; ionic conductors/cathode materials; photovoltaic materials (hybrid perovskites); thermoelectrics; magnetocalorics/electrocalorics. Structural Materials and Engineering: Neutron scattering studies of materials and engineering processes including structural materials, concrete and metals, as well as engineering processes including combustion, corrosion, additive manufacturing, and others. Neutron Physics: Fundamental physical studies of the neutron and related areas. Emerging Applications in Neutron Scattering: Machine Learning and Data Science: Advances in computing power have contributed to rapidly evolving machine learning and data science fields that can be leveraged to the benefit of the neutron scattering community. The purpose of this session is to highlight recent advances in machine learning and data science and to serve as the foundation of a parallel data and computation track highlighting computation advances and applications in neutron scattering throughout the conference.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Process-informed adsorbent design guidelines for direct air capture

Direct air capture using solid adsorbents is a proven technology critical to reducing our net greenhouse gas emissions to zero and beyond. Currently, academic research into the technology mainly focuses on the development of new adsorbents. However, there is a discord between the adsorbent design and process performance. Many materials scientists focus on maximising metrics such as the CO 2 capacity of their adsorbent. Here, we combine detailed process modelling, machine learning, and extensive global sensitivity analysis, which entails varying all of the model parameters together, on a direct air capture process to show that the dry CO 2 adsorption capacity does not influence process performance for an amine-functionalised adsorbent operating in a temperature vacuum swing adsorption (TVSA) process, while it is important in a steam-assisted TVSA (S-TVSA) process. In fact, adsorption kinetics, density, and thermal conductivity are all critical attributes to obtaining a low energy penalty and reduced costs. The analysis also highlights the importance of heat transfer, directing process engineers to (alternative) adsorber designs that maximise this. By an in-depth evaluation of how process performance indicators are affected by materials properties and process operating parameters, this work provides guidance to both material scientists and process engineers towards the design of a “unicorn adsorbent” and intensified DAC processes. This will improve the performance of solid adsorbent direct air capture and help drive down the costs of this vital technology to avert the worst impacts of climate change.

42 ENGINEERING↗
DOE OSTI2022

High-level co-production of 3-hydroxypropionic acid and 1,3-propanediol from glycerol: Metabolic engineering and process optimization

3-Hydroxypropionic acid (3-HP) and 1,3-propanediol (1,3-PDO) are value-added chemicals with versatile applications in the chemical, pharmaceutical, and food industries. Nevertheless, sustainable production of 3-HP and 1,3-PDO is often limited by the lack of efficient strains and suitable fermentation configurations. We report attempts have been made to improve the co-production of both metabolites through metabolic engineering of Escherichia coli and process optimization. First, the 3-HP and 1,3-PDO co-biosynthetic pathways were recruited and optimized in E. coli, followed by coupling the pathways to the transhydrogenase-mediated cofactor regeneration systems that increased cofactor availability and product synthesis. Next, pathway rebalancing and block of by-product formation significantly improved 3-HP and 1,3-PDO net titer. Subsequently, glycerol flux toward 3-HP and 1,3-PDO synthesis was maximized by removing metabolic repression and fine-tuning the glycerol oxidation pathway. Lastly, the combined fermentation process optimization and two-stage pH-controlled fed-batch fermentation co-produced 140.50 g/L 3-HP and 1,3-PDO, with 0.85 mol/mol net yield.

1,3-propanediol↗
DOE OSTI2023

3D Modeling of Safety-Related Upgrade Pilot Project

Constellation Energy and the United States Department of Energy (DOE) have established a public/private partnership to implement a pilot digital upgrade to replace legacy analog, safety-related reactor protection and emergency safety feature actuation systems (RPS/ESFAS) with modern digital systems. This effort is occurring at Constellation’s Limerick Generating Station. This project is being performed in accordance with industry processes that have been adapted to better support digital upgrades. These processes include IP-ENG-001, Standard Design Process, NISP-EN-04, Standard Digital Engineering Process and Electric Power Research Institute Report 3002011816, Digital Engineering Guide. The Light Water Reactor Sustainability (LWRS) Program at the Idaho National Laboratory (INL) has been supporting this effort. Latest INL HFE efforts in support of this project have focused on definition and implementation of the Human Factors Engineering (HFE) Program in support of Constellation design and related licensing efforts. This paper will present the development of the HFE 3D modeling execution of the Main Control Room safety upgrades. New equipment and modifications are planned for upgrading the new safety systems. 3D modeling allows for visualization of the new equipment and modifications to be shared with engineering and design teams for evaluation and review. Anthropometric considerations such as sight lines and functional reach can be evaluated directly using the 3D model. This effort has helped to provide visualizations for additional review with operations personnel and project stakeholders.

3D Modeling↗
DOE OSTI2021

Process Systems Engineering Perspective on the Design of Materials and Molecules

This paper aims to provide an overview of the current state of the art in molecule and material design and a perspective on open questions. First, we discuss the interplay between process design and the design of molecules and materials and then present the basic trade-offs and interdependencies that need to be considered in this integrated design problem. Second, we introduce methods and open questions in the area of processing materials, with special emphasis placed on heterogeneous catalysts due to their importance in the chemical industry. Finally, we discuss materials for photovoltaic cells as one example of a chemical product that is likely to help supply sustainable energy and address climate change concerns. This information presented here is based on presentations and discussions during the FIPSE-4 meeting in June 2018 (https://www.fi-in-pse.org/fipse-4- 2018).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Optimization of Membrane-based Carbon Capture using Dimensional Analysis, CFD and Process System Engineering

Carbon capture is a promising option to mitigate CO2 emissions from existing coal-fired power plants, cement and steel industries, and petrochemical complexes. Among the available technologies, membrane-based carbon capture presents the lowest energy consumption, operating costs, and carbon footprint. In addition, membrane processes have important operational flexibil-ity and response times. On the other hand, the major challenges to widespread application of this technology are related to reducing capital costs and improving membrane stability and durability.To upscale the technology into stacked flat sheet configurations, high fidelity computational fluid dynamics (CFD) that describes the separation process accurately are required. High fidelity simulations have been shown to be effective in studying the complex transport phenomena in membrane systems. In addition, obtaining high CO2 recovery percentages and product purity requires a multi-stage membrane process, where the optimal network configuration of the membrane modules must be studied in a systematic way. In order to address the design problem at process scale, we formulate a superstructure for the membrane-based carbon capture, including up to three separation stages. In the formulation of the optimization problem, we include reduced models, based on rigorous CFD simulations of the membrane modules. Numerical results indicate that the optimal design includes three membrane stages, and the capture cost is 45.4 $/t-CO2.

Pedrozo, Hector A.↗
DOE OSTI2024

A Study of the Transition to Turbulence in a Bed of 67 Spherical Pebbles

Packed beds are commonly found in many engineering systems and have been widely studied for decades. A relatively new packed bed system is the Pebble Bed Reactor, a type of generation-IV nuclear reactor. Unlike many of the packed beds encountered in chemical and process engineering applications, Pebble Bed Reactors are larger and operate at significantly higher Reynolds numbers. As a result of these differences, there is a very limited amount of information on the detailed flow physics that exist in these complex geometries. This work seeks to contribute to a growing database of flow data for Pebble Bed Reactor systems by performing Direct Numerical Simulations of the flow in an experimental bed of 67 pebbles for a range of conditions. Simulations are performed at a Prandtl number of 0.66 and Reynolds numbers from 300–600. These Reynolds numbers are chosen to gain additional knowledge on the spatial development of turbulence in these systems. Analysis of the Turbulent Kinetic Energy, turbulence anisotropy, and Turbulent Heat Flux is performed. Results demonstrate significant development of the TKE across the tested range of Reynolds numbers. Examination of both the TKE and THF reveal that development first occurs near the center of the bed and propagates radially as the flow moves further into the bed. Notable regions of negative production of turbulent kinetic energy are observed in regions where flow accelerates around pebble contact points. Furthermore, these regions are found to coincide with regions of 1-component turbulence.Kindly check and confirm, all authors email id is correctly identified.These are correct

Direct numberical simulation↗
DOE OSTI2026

Microchannel-based Membrane-less Extraction of Li from Unconventional Lithium Sources & the Separation of REE

This final report provides an overview of the Project's entire duration, covering July 1, 2021 to December 31, 2023. It primarily focuses on the achievements, technological developments, and unique challenges the team faced while working on separating and extracting Lithium from produced waters. The project's primary aim was to create an integrated, high-throughput, membrane-less, and modular microfluidic platform that could extract Lithium from unconventional sources. We have successfully met all goals and milestones envisioned in the SOPO document. The most critical primary milestones, including the Go-No-Go milestone (refer to the Gantt chart in the Appendices), were successfully accomplished. We demonstrated phase separation (>90%) and extraction (>85%) performance in the MPSE using synthetic, and representative produced water composition feed at 50 ml/min total flow through MPSE 36. We have also performed a parametric study of the MPSE operations, beyond the scope of SOPO, exploring operating conditions of current and broader interest. The extended investigation of operational parameters is concurrent with our efforts to seek further development of the MPSE technology beyond the scope of the Project. Along these lines of development, we have made efforts to be responsive to DOE calls for technological developments of other types of resources (beyond PW) for the recovery of Critical Materials and higher TRL development (beyond TRL 4). During the work on this Project, we developed and implemented three innovative technical approaches that emerged from our efforts to successfully meet the Project milestones. The innovative & original technical approaches developed and implemented in this Project are now the contributions to process engineering that could be clearly credited to the Project. First, Convergent Design Approach is a comprehensive feedforward & feedback loop of four design phases: i) design for functionality, ii) design for manufacturing, iii) design for sustainability, and iv) design for market. Next was Process Intensification. A major aim of this Project was to create an innovative phase separation & extraction microscale-based technology for Li separation – thus the words microchannel-based in the Project title. A microscale-based technology is intrinsically in the center of the Process Intensification domain as defined by its unique principles. Therefore, Process Intensification was implicitly envisioned in the Project’s SOPO. Lastly, Time Scale Analysis is a novel tool for discovering the needs and directions of Process Intensification implementations in any process technology. This Project is fully credited for developing and implementing the three novel technical approaches mentioned above. These are general contributions to process engineering that emerged from this Project. Beyond the original SOPO scope, the OSU-U.Pitt research group utilized a Convergent Design methodology, integrating first-principles mathematical modeling with experimental validation on the Minimum Development Vehicle. By creating these Digital Twins, the team rapidly assessed manufacturing iterations to support TEA analysis. This framework further enabled the development of advanced Surface Modification Techniques, where hydrophobic and oleophobic coating strategies were optimized via Digital Twin tools and validated through rigorous 100-hour longevity testing. TEA Analysis: The closing efforts of this Project were focused on the TEA analysis. TEA analysis had two primary functions: i) enabling critical assessments of design variations withing 10 the Concurrent Design Approach, thus enabling evolution of the MPSE design to reach faster- better-cheaper alternatives; and ii) to create a bridge between the accomplishments of this Project and future projects of higher TRL, beyond TRL 6 level. It is important to note that the TEA model created in the Project stirred the technological solutions for the recovery of critical materials toward a vision of a very profitable modular plant that has unique zero-waste water discharge signature. More importantly, thanks to our experimental performance data and conservative assumptions, the TEA model predicts minimal technological and investment risks. Low cost of a modular unit of a nominal capacity of [1000 tons of Li 2 CO 3 /year] positions the MPSE based technology within the reach of community investors, thus offering a paradigm shift in the development of critical technologies. The project successfully navigated two primary challenges: solvent selection and manufacturing adaptation. Restricted by the SOPO to existing literature for lithium recovery, the team identified a critical need for a "material excellence program" to develop next-generation solvents, eventually concluding with a preliminary investigation into promising Ionic Liquids (ILs). Simultaneously, COVID-19 supply chain disruptions forced a pivot from traditional manufacturing to advanced additive methods at ATAMI-OSU. By transitioning from stainless steel to 3D-printed polymer substrates, the team achieved a transformative three-order-of- magnitude reduction in manufacturing costs and compressed prototyping timelines from several months to just two days. The MPSE technology offers significant energy, environmental, and economic advantages by overcoming the traditional bottlenecks of phase-separation hardware and contactor size. Unlike conventional mixer-settlers or membrane-based systems, MPSE operates without moving parts or fouling-prone membranes, achieving robust performance even with challenging, viscous, or particulate-heavy feeds. Key performance metrics include an energy intensity reduction of 5–50x (3–40 kJ/m 3 ) compared to incumbent technologies and a dramatic reduction of processing time to under 60 seconds, which drastically reduces the physical plant footprint. These technical efficiencies translate into superior economic outcomes; for a 100 t/year Li 2 CO 3 facility, implementing MPSE is projected to nearly halve contactor CAPEX (from $\$$6.08M to $\$$3.01M) and significantly increase the project's Net Present Value (NPV), derisking new investment and enabling distributed critical-mineral processing configurations. The commercialization of MPSE technology is being spearheaded by Vigsur Dynamics Inc., which has adopted a structured, parallel approach to technical and business development since its formation in January 2026. Following extensive customer discovery and engagement with the Oregon State University accelerator, Vigsur Dynamics is working to establish a business model that transitions from pilot demonstrations to modular hardware sales, ultimately aiming for a "build-own-operate" service strategy. Current technical milestones—including 100 hours of continuous operation, superior energy efficiency, and successful 6-unit modular scale-up— provide a foundation for this transition. Backed by ongoing IP licensing and a growing network of industrial and venture advisors, the company is actively de-risking the platform to replace conventional mixer-settler systems in the critical minerals market.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Vapor Deposition Process for Engineering of Dispersed PEMFC ORR Pt/NbO x /C Catalysts

With support from the Department of Energy, and in partnership with Oak Ridge National Laboratory, Exothermics, Northeastern University, the University of Michigan, and IRD Fuel Cells, Ford has led an effort to use physical vapor deposition (PVD) to produce oxygen reduction reaction (ORR) catalysts for proton exchange membrane fuel cells (PEMFCs). Conventional ORR catalysts are made by wet chemical processes, and experience loss of electrochemical surface area and activity over voltage cycling due to Pt dissolution and Pt particle coalescence. Not only was PVD processing researched as a means to reduce solvent waste and enhance reproducibility in catalyst manufacturing, but it was also perceived as a means to deposit preferential phases of niobium oxide onto the catalyst, which would then serve to prevent Pt particle movement and extend PEMFC lifetime.

08 HYDROGEN↗
DOE OSTI2021

Advancements Toward ASME Nuclear Code Case for Compact Heat Exchangers

Our research team proposes to advance the state of the ASME section III code (nuclear service) for Compact Heat Exchangers (CHX). This work will improve the technical state of CHXs and lay the foundation necessary for these heat exchangers to be certified for use in nuclear service. During the course of this work, we will advance the understanding of the performance, integrity, and lifetime of the CHXs for use in any industrial application, making their use more attractive and accessible to the industry. We will do this by developing qualification and inspection procedures that utilize Non-destructive evaluation (NDE) and advanced in-service inspection techniques, with insight from the industrial utility leader EPRI. We have enlisted colleagues at MPR Associates (MPR), an elite nuclear code consulting firm, who are experts on the ASME section III code and who, with input from members of the ASME section III committee, will direct the testing and help develop a series of documents that define the rules and regulations for use of the CHX. Colleagues at North Carolina State University (NCSU) and Oregon State University (OSU) will conduct extensive tensile, creep, and fatigue experiments on diffusion bonded samples (manufactured by US-based Vacuum Process engineering) along with modeling using the elastic perfectly plastic assumptions and comprehensive full inelastic finite element analysis (FEA). This work will allow analysis by design and confidence in the strength of different internal structures. To ensure industry acceptance and long term confidence, team members at the University of Wisconsin–Madison (UW), University of Michigan (UM), Georgia Tech (GT), and the University of Idaho (UI) will extensively test prototypic heat exchangers manufactured by US-based manufactures CompRex and Vacuum Process Engineering (VPE), a leader in the development of advanced CHX. This testing will include the use of various working fluids (salt, sodium, helium, and sCO2) to evaluate operational issues as well as structural integrity under the most severe conditions. Post-test analysis of the tested CHXs coupled with pre/in-service/post NDE (ultrasonic and radiography) led by the Electric Power Research Institute (EPRI) will be incorporated into the development of the rules and regulations for their use in nuclear service.

42 ENGINEERING↗
DOE OSTI2024

Recent Advances of PyROS: A Pyomo Solver for Nonconvex Two-Stage Robust Optimization in Process Systems Engineering

The document presents recent algorithmic and implementation advances of the two-stage robust optimization (RO) solver PyROS, and a benchmarking study which demonstrates the utility of PyROS for two-stage RO problems. The advances include extensions of the scope of PyROS to models with uncertain variable bounds, improvements to the initializations of the subproblems used by the underlying cutting set algorithm, and extensions of the uncertainty set interfaces. The benchmarking study is performed on a library of over 8,500 instances, with variations in the nonlinearities, degree-of-freedom partitioning, uncertainty sets, and polynomial decision rule approximations. An amine-based CO2 capture case study is presented to demonstrate the utility of PyROS for large-scale process models. Overall, the results highlight the effectiveness of PyROS for obtaining robust solutions to optimization problems with uncertain equality constraints.

Sherman, Jason↗
DOE OSTI2023

A complementarity-based vapor-liquid equilibrium formulation for equation-oriented simulation and optimization

Vapor-Liquid Equilibrium (VLE) is a cornerstone of computer aided process engineering (CAPE). Embedded within process system models, VLE calculations are inherently procedural with non-smooth behavior that frequently require discrete decisions. Traditionally, these features resist the incorporation of VLE within efficient, large-scale equation-oriented (EO) process simulation and optimization strategies. On the other hand, recent reformulation of VLE models through the incorporation of complementarity constraints has broadened its scope to deal seamlessly with phase transitions and even supercritical excursions in process simulation and optimization. In this study, we extend these VLE complementarity models to EO frameworks where procedural thermodynamic property libraries are still required. Here, we develop an efficient, non-intrusive, and intuitive “square-flash” equation system that has been implemented within the IDAES Integrated Platform (IDAES-IP). Further, the effectiveness of this modular approach is demonstrated on case studies for non-ideal flash calculations and distillation optimization with disappearing phases and supercritical transitions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Adaptive laboratory evolution and genetic engineering improved terephthalate utilization in Pseudomonas putida KT2440

Poly(ethylene terephthalate) (PET) is one of the most ubiquitous plastics and can be depolymerized through biological and chemo-catalytic routes to its constituent monomers, terephthalic acid (TPA) and ethylene glycol (EG). TPA and EG can be re-synthesized into PET for closed-loop recycling or microbially converted into higher-value products for open-loop recycling. Here, in this study, we expand on our previous efforts engineering and applying Pseudomonas putida KT2440 for PET conversion by employing adaptive laboratory evolution (ALE) to improve TPA catabolism. Three P. putida strains with varying degrees of metabolic engineering for EG catabolism underwent an automation-enabled ALE campaign on TPA, a TPA and EG mixture, and glucose as a control. ALE increased the growth rate on TPA and TPA-EG mixtures by 4.1- and 3.5-fold, respectively, in approximately 350 generations. Evolved isolates were collected at the midpoints and endpoints of 39 independent ALE experiments, and growth rates were increased by 0.15 and 0.20 h -1 on TPA and a TPA-EG, respectively, in the best performing isolates. Whole-genome re-sequencing identified multiple converged mutations, including loss-of-function mutations to global regulators gacS, gacA, and turA along with large duplication and intergenic deletion events that impacted the heterologously-expressed tphAB II catabolic genes. Reverse engineering of these targets confirmed causality, and a strain with all three regulators deleted and second copies of tphAB II and tpaK displayed improved TPA utilization compared to the base strain. Taken together, an iterative strain engineering process involving heterologous pathway engineering, ALE, whole genome sequencing, and genome editing identified five genetic interventions that improve P. putida growth on TPA, aimed at developing enhanced whole-cell biocatalysts for PET upcycling.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Recent Advances of PyROS: A Pyomo Solver for Nonconvex Two-Stage Robust Optimization in Process Systems Engineering

This poster highlights uncertainty and technical risk reduction capabilities in CCSI2, with a focus on robust optimization. It presents recent advances of the two-stage robust optimization (RO) solver PyROS and applications to advanced energy systems optimization. To demonstrate the computational performance and reliability of PyROS, a benchmarking study on a library of over 8,500 small-scale RO problems is presented. Further, PyROS is used to obtain robust system designs of a MEA-based CO2 absorber under uncertainty in the thermodynamic property models for a variety of CO2 capture rate threshold requirements. Overall, the results demonstrate that the PyROS solver, including recent extensions to multi-stage RO settings, provides a reliable avenue to optimize the design and operation of advanced energy systems subject to various sources of parametric uncertainty.

Sherman, Jason↗