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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

New Directions for Chemical Engineering

Over the past century, the work of chemical engineers has helped transform societies and the lives of individuals, from the synthetic fertilizers that helped feed the world to the development of novel materials used in fuels, electronics, medical devices, and other products. Chemical engineers' ability to apply systems-level thinking from molecular to manufacturing scales uniquely positions them to address today’s most pressing problems, including climate change and the overuse of resources by a growing population. New Directions for Chemical Engineering details a vision to guide chemical engineering research, innovation, and education over the next few decades. This report calls for new investments in U.S. chemical engineering and the interdisciplinary, cross-sector collaborations necessary to advance the societal goals of transitioning to a low-carbon energy system, ensuring our production and use of food and water is sustainable, developing medical advances and engineering solutions to health equity, and manufacturing with less waste and pollution. The report also calls for changes in chemical engineering education to ensure the next generation of chemical engineers is more diverse and equipped with the skills necessary to address the challenges ahead.

National Academies of Sciences, Engineering, and M↗
DOE OSTI2021

Data Science in Chemical Engineering: Applications to Molecular Science

Chemical engineering is being rapidly transformed by the tools of data science. On the horizon, artificial intelligence (AI) applications will impact a huge swath of our work, ranging from the discovery and design of new molecules to operations and manufacturing and many areas in between. Early adoption of data science, machine learning, and early examples of AI in chemical engineering has been rich with examples of molecular data science—the application tools for molecular discovery and property optimization at the atomic scale. Here, we summarize key advances in this nascent subfield while introducing molecular data science for a broad chemical engineering readership. We introduce the field through the concept of a molecular data science life cycle and discuss relevant aspects of five distinct phases of this process: creation of curated data sets, molecular representations, data-driven property prediction, generation of new molecules, and feasibility and synthesizability considerations.

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

Controlled Growth and Chemical Engineering of FeSe‐Based Superconducting Films

Abstract Chemical engineering tailors functional materials to meet the demands of physical and chemical properties, accelerating materials discovery and design in a multidisciplinary field. However, stereotyped synthetic paradigms in physical and chemical approaches obstruct the effective integration of multiple advantages of respective materials exploration methods. Solid state reaction is often considered separately with wet chemistry synthesis route, such as film growth using physical vapor deposition and hydrothermal methods. Here, the controlled growth of FeSe thin films by physical deposition techniques followed by the chemical engineering to create heterogenous interface in FeSe films via a solution‐based environment is demonstrated. The two‐step route allows an expanded crystal structure and enhanced superconducting transition temperature from 3.6 to 38 K, providing a new strategy to design functional hybrid materials.

Huang, Yulong↗
DOE OSTI2025

Janus Superiority of Membranes in Chemical Engineering and Beyond

Janus configurations, characterized by their inherent asymmetry, enable directional mass transfer in membrane materials that drive novel and energy-efficient chemical processes. This Janus superiority spans applications from nanoscale molecular and ionic transport to macro-scale separation systems with asymmetric spatial architectures. This review provides an analysis of the material foundations including design principles, structure regulation, and scalability challenges underlying Janus membranes. Here, we explore the physics that governs their unique behavior and examine their diverse applications across chemical engineering, including phase transfer, and molecular or ionic transport. Through a multiscale perspective, we provide a comprehensive understanding of the impact of Janus superiority in advancing chemical engineering technologies. Finally, we discuss the hurdles in translating theoretical advances into practical applications and propose promising avenues for future research to harness the full potential of Janus membranes and systems in addressing global challenges related to energy, sustainability, and beyond.

Yang, Hao‐Cheng [Zhejiang University, Hangzhou (Ch↗
DOE OSTI2020

Special Issue from the Advances in Fossil Energy R&D topical sessions held at the 2019 American Institute of Chemical Engineers Annual Fall Meeting

This special issue entitled “Catalysis for Energy Related Activities” represents a collection of research works presented during the Advances in Fossil Energy R&D topical sessions at the 2019 American Institute of Chemical Engineers (AIChE) Annual Meeting in Orlando, Florida November 10–15, 2019.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Selected Chemical Engineering Applications in Nuclear-Waste Processing at the Savannah River Site

The Savannah River Site has been successfully processing and immobilizing nuclear waste since 1996. However, recent developments in both the scientific understanding of chemical principles and the engineering of immobilizing nuclear-waste systems demand a review of the state of the art. These recent advances have significance to other locations that immobilize nuclear waste. Here, the subject matter of this review may find special applicability to chemical engineers interested in hazardous chemical processes (such as processing toxic and radioactive nuclear waste) and to those in the nuclear industry curious about current research in nuclear-waste processing at a site that has eclipsed the quarter-century mark of large-scale (136 million L total) nuclear-waste processing.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Comment on “Thermodynamic Models for the (HClO 4 + NaClO 4 ){aq} and (HBr + NaBr){aq} Systems at 298.15 K and 0.1 MPa” Authored by Oakes, C. S., Ward, A. L., Chugunov, N. Journal of Chemical & Engineering Data , 68 , 2554–2562

Oakes et al. (2023) published a review article in this journal. In that paper, Oakes et al. (2023) developed thermodynamic models to describe electrolyte solutions for HClO 4 –NaClO 4 –H 2 O and HBr–NaBr–H 2 O systems, based on literature data. In their paper, previously published work from researchers in the field was criticized; some of it is ours. Here, in this brief Comment, we first comment on their models, and then we briefly provide a technical response to that criticism.

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

Abstract for CRADA between National Energy Technology Laboratory and American Institute of Chemical Engineers dba RAPID Manufacturing Institute

NETL and RAPID Manufacturing will develop advanced electromagnetic (EM) reactors and catalysts to produce light olefins from alternative feedstocks using CO2 soft oxidation. Light olefins are the building blocks for many plastic products, in addition to synthetic fibers, rubbers, and polymers. This project has the potential to produce high-value light olefins from alternative feedstocks with reduced energy consumption (50-70%), carbon intensity (50-70%), and production cost (15-25%) compared to the traditional olefin production processes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Direct Air Capture of CO 2 Using Solvents

Large-scale deployment of negative emissions technologies (NETs) that permanently remove CO 2 from the atmosphere is now considered essential for limiting the global temperature increase to less than 2°C by the end of this century. One promising NET is direct air capture (DAC), a technology that employs engineered chemical processes to remove atmospheric carbon dioxide, potentially at the scale of billions of metric tons per year. This review highlights one of the two main approaches to DAC based on aqueous solvents. The discussion focuses on different aspects of DAC with solvents, starting with the fundamental chemistry that includes the chemical species and reactions involved and the thermodynamics and kinetics of CO 2 binding and release. Chemical engineering aspects are also discussed, including air–liquid contactor design, process development, and technoeconomic assessments to estimate the cost of the DAC technologies. Various solvents employed in DAC are reviewed, from aqueous alkaline solutions (NaOH, KOH) to aqueous amines, amino acids, and peptides, along with different solvent regeneration methods, from the traditional thermal swinging to the more exploratory carbonate crystallization with guanidines or electrochemical methods.

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

Analytical Modeling of Biomass Transport and Feeding Systems

The processing of biomass solids in a biorefinery consists of pretreatment, enzyme hydrolysis / concurrent fermentation of sugars to ethanol, product recovery, and drying. Sustainable operation requires a front end that transforms wet solids into a pumpable slurry. Otherwise the biorefinery will suffer unscheduled shut-downs and inefficient operation due to solids that obstruct pumps and other equipment and resist mixing in a bioreactor. Downtime in pioneer biorefineries due to interruptions from materials handling problems has been 50% or more, leading to unsustainable manufacturing processes. This work addresses new technology, predictive computational models, and definition of operational conditions that result in formation of slurries of corn stover at up to 300 g/L using low enzyme loadings (1 to 3 FPU cellulase/g) before the biomass (corn stover) enters the pretreatment step. A team of researchers from Purdue University, Idaho National Laboratory (INL), Forest Concepts, AdvanceBio, Argonne National Laboratory, and DOE BETO have combined their knowledge in agricultural and biological engineering, bioprocess engineering, mechanical engineering, chemical engineering, agricultural economics, materials engineering and enzyme and microbial technology to address the challenge of making lignocellulose flow. This team effort has resulted in the development and validation of conditions that employ low levels of commercial enzyme in an agitated bioreactor to which corn stover pellets are added resulting in formation of slurries at high solids loadings, before pretreatment. This approach overcomes challenges caused by handling of dry, particulate biomass materials at the front end of the biorefinery. The subsequent materials handling issues cause obstruction at pumps, pipes and valves. Formation of high loadings slurries with low yield stress, as reported here, significantly decreases the potential for process interruption and enhances plant operability. Key advances in the knowledge of how slurry formation occurs is reported here and in recently published journal papers. We found that pellets are needed to achieve high solids loading, and that commercial enzymes are effective in forming slurries of corn stover particles from pellets that have not been pretreated. Our work has resulted in models that predict solids behavior for formation of compressed solids and pellets that in turn facilitate slurries made of high concentrations of corn stover particles. A computational model was developed that gives mechanistic insights into properties of particles and mixing process that gives the slurry rheology needed to facilitate pumping. Hence, the corn stover may be pumped into a pretreatment reactor in place of auguring in solids against high pressure which is a root cause of interruptions at the front end of a biorefinery. Subsequent mixing in enzyme and microbial bioreactors results in conversion of lignocellulose to sugars in a biorefinery in agitated bioreactors, with flows in and out of the vessels being less likely to be interrupted due to plugging or materials handling problems. The obtained data coupled to process models, techno-economic assessment (TEA) and Life Cycle Analysis (LCA) were used to assess whether this approach is practical. These results are based on a foundation of laboratory characterization and pilot runs. The NREL biochemical sugar model was utilized to carry out techno-economic analysis of enzyme catalyzed liquefaction followed by enzyme hydrolysis. The minimum sugar selling price was between 17.5 and 18.3 ¢/pound or about the same as calculated by the NREL model for dilute acid pretreatment followed by enzyme hydrolysis. Life cycle analysis (LCA) based on Argonne’s Greet Model showed the enzyme catalyzed route had the lowest greenhouse gas emissions of the three combinations studied (i.e., enzyme, enzyme mimetic, and enzyme + mimetic combined). GHG emissions for enzyme-based corn stover liquefaction step, alone, were about 21 g CO 2 -equivalent/kg of liquefied slurry. We believe this approach will further enhance operability of a pioneer biorefinery, and bring large-scale conversion of lignocellulosic biomass to low carbon footprint biofuels closer to implementation.

09 BIOMASS FUELS↗
DOE OSTI2022

High-throughput oxygen chemical potential engineering of perovskite oxides for chemical looping applications

Chemical looping (CL) represents a versatile, emerging strategy for sustainable chemical and energy conversion. Designing metal oxide oxygen carriers with suitable redox properties remains one of the most critical challenges to CL due to the considerably different thermodynamic property requirements for different applications. Here, taking SrFeO 3–δ as a base-structure, this study seeks to rationally substitute its A- and/or B-site cations to tailor the equilibrium oxygen partial pressure over 20 orders of magnitude. 2401 Sr x A 1–x Fe y B 1–y O 3–δ perovskite-phase structures were investigated using high-throughput density functional theory (DFT) and 227, 273 high-entropy perovskites were screened via machine learning (ML). This significantly expands the materials design space. While most of the compositions predicted are new and nonobvious, 19 previously reported oxygen carriers, with excellent redox properties, were correctly identified by the algorithm. Moreover, we experimentally demonstrated 15 new oxygen carriers with superior redox performance. These results support the effectiveness of the high-throughput approaches for accelerated materials discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Process intensification education contributes to sustainable development goals. Part 1

In 2015 all the United Nations (UN) member states adopted 17 sustainable development goals (UN-SDG) as part of the 2030 Agenda, which is a 15-year plan to meet ambitious targets to eradicate poverty, protect the environment, and improve the quality of life around the world. Although the global community has progressed, the pace of implementation must accelerate to reach the UN-SDG time-line. For this to happen, professionals, institutions, companies, governments and the general public must become cognizant of the challenges that our world faces and the potential technological solutions at hand, including those provided by chemical engineering. Process intensification (PI) is a recent engineering approach with demonstrated potential to significantly improve process efficiency and safety while reducing cost. It offers opportunities for attaining the UN-SDG goals in a cost-effective and timely manner. However, the pedagogical tools to educate undergraduate, graduate students, and professionals active in the field of PI lack clarity and focus. This paper sets out the state-of-the-art, main discussion points and guidelines for enhanced PI teaching, deliberated by experts in PI with either an academic or industrial background, as well as representatives from government and specialists in pedagogy gathered at the Lorentz Center (Leiden, The Netherlands) in June 2019 with the aim of uniting the efforts on education in PI and produce guidelines. In this Part 1, we discuss the societal and industrial needs for an educational strategy in the framework of PI. The terminology and background information on PI, as it relates to educational implementation in industry and academia, are provided as a preamble to Part 2, which presents practical examples that will help educating on Process Intensification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Chemical Heterointerface Engineering on Hybrid Electrode Materials for Electrochemical Energy Storage

Abstract The chemical heterointerfaces in hybrid electrode materials play an important role in overcoming the intrinsic drawbacks of individual materials and thus expedite the in‐depth development of electrochemical energy storage. Benefiting from the three enhancement effects of accelerating charge transport, increasing the number of storage sites, and reinforcing structural stability, the chemical heterointerfaces have attracted extensive interest and the electrochemical performances of hybrid electrode materials have been significantly optimized. In this review, recent advances regarding chemical heterointerface engineering in hybrid electrode materials are systematically summarized. Especially, the intrinsic behaviors of chemical heterointerfaces on hybrid electrode materials are refined based on built‐in electric field, van der Waals interaction, lattice mismatch and connection, electron cloud bias and chemical bond, and their combination. The strategies for introducing chemical heterointerfaces are classified into in situ local transformation, in situ growth, cosynthesis, and other strategy. The recent progress about the chemical heterointerfaces engineering specially focusing on metal‐ion batteries, supercapacitors, and Li–S batteries are introduced in detail. Furthermore, the classification and characterization of chemical heterointerfaces are briefly described. Finally, the emerging challenges and perspectives about future directions of chemical heterointerface engineering are proposed.

Li, Wenbin↗
DOE OSTI2021

Developing Multi-Gene CRISPRa/I Programs to Accelerate DBTL Cycles in ABF Hosts Engineered for Chemical Production (CRADA 468)

Bacterial metabolism is comprised of large and complex gene networks that can produce valuable chemical products. Sophisticated organism engineering efforts are required to optimize production of high-value compounds from these networks. In principle, synthetic multi-gene transcriptional programs could be constructed to reengineer these networks for efficient industrial chemical production. In practice, however, our incomplete ability to understand and model the underlying networks, combined with our limited ability to predictably control the expression of multiple genes makes achieving this goal difficult. To overcome these challenges, we will combine new CRISPR-Cas multi-gene expression programs with computational modeling, machine learning, and multi-omics data to enhance the efficacy of design-build-test-learn (DBTL) cycles. For industrially promising microorganisms in early stages of development, creating technologies for rapidly engineering complex multi-gene programs could be transformative for accelerating data- and model-driven strain design. New CRISPR-Cas tools allow programmable gene activation (CRISPRa) or repression (CRISPRi) at multiple genes simultaneously, using the catalytically inactive Cas9 protein (dCas9) with guide RNAs that recognize DNA targets through predictable Watson-Crick base pairing. To enable accelerated DBTL cycles, we will combine these technologies with advanced Agile BioFoundry (ABF) capabilities for multi-omics data collection and machine learning. We will demonstrate the immediate applicability of these tools by rapidly improving the production of an industrial aromatic in multiple ABF organisms. We recently identified and optimized new transcriptional activators that can be linked to programmable CRISPR-Cas DNA binding domains to activate gene expression in E. coli. We can now use these CRISPRa tools as generalizable trans-acting regulators for combinatorial multi-gene expression tuning that can be easily transferred to new pathways and networks without additional genome engineering. We anticipate these tools will also transfer to new hosts. We have recently found that CRISPRa systems developed in E. coli can be readily ported to Pseudomonas putida, suggesting that multi-gene CRISPRa/i programs for diverse ABF organisms may be within reach.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Xylose Assimilation for the Efficient Production of Biofuels and Chemicals by Engineered Saccharomyces cerevisiae

Microbial conversion of plant biomass into fuels and chemicals offers a practical solution to global concerns over limited natural resources, environmental pollution, and climate change. Pursuant to these goals, researchers have put tremendous efforts and resources towards engineering the yeast Saccharomyces cerevisiae to efficiently convert xylose, the second most abundant sugar in lignocellulosic biomass, into various fuels and chemicals. Here, we summarize recent advances in metabolic engineering of yeast to address bottlenecks on xylose assimilation, and to enable simultaneous co-utilization of xylose and other carbon sources in lignocellulosic hydrolysates. We also highlight distinct characteristics of xylose metabolism that can be harnessed to produce advanced biofuels and chemicals. Although many challenges remain, recent research investments have facilitated efficient fermentation of xylose and simultaneous co-consumption of xylose and glucose. In particular, understanding of xylose-induced metabolic rewiring in engineered yeast has encouraged use of xylose as a carbon source for producing various non-ethanol bioproducts. Furthermore, to boost the lignocellulosic biomass-based bioeconomy, much attention is expected to promote xylose-utilizing efficiency via reprogramming cellular regulatory networks, to attain robust co-fermentation of xylose and other cellulosic carbon sources under industrial conditions, and to exploit the advantageous traits of yeast xylose metabolism for producing diverse fuels and chemicals.

59 BASIC BIOLOGICAL SCIENCES↗