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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Correlation of rocket propulsion fuel properties with chemical composition using comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry followed by partial least squares regression analysis

There is an increased need to more fully assess and control the composition of kerosene based rocket propulsion fuels, namely RP-1 and RP-2. In particular, it is crucial to be able to make better quantitative connections between the following three attributes: (a) fuel performance, (b) fuel properties (flash point, density, kinematic viscosity, net heat of combustion, hydrogen content, etc) and (c) the chemical composition of a given fuel (i.e., specific chemical compounds and compound classes present as a result of feedstock blending and processing). Indeed, recent efforts in predicting fuel performance through modeling put greater emphasis on detailed and accurate fuel properties and fuel compositional information. In this regard, advanced distillation curve (ADC) metrology provides improved data relative to classical boiling point and volatility curve techniques. Using ADC metrology, data obtained from RP-1 and RP-2 fuels provides compositional variation information that is directly relevant to predictive modeling of fuel performance. Often, in such studies, one-dimensional gas chromatography (GC) combined with mass spectrometry (MS) is typically employed to provide chemical composition information. Building on approaches using GC-MS, but to glean substantially more chemical composition information from these complex fuels, we have recently studied the use of comprehensive two dimensional gas chromatography combined with time-of-flight mass spectrometry (GC × GC - TOFMS) to provide chemical composition data that is significantly richer than that provided by GC-MS methods. In this report, by applying multivariate data analysis techniques, referred to as chemometrics, we are able to readily model (correlate) the chemical compositional information from RP-1 and RP-2 fuels provided using GC × GC - TOFMS, to the fuel property information such as that provided by the ADC method and other specification properties. We anticipate that this new chemical analysis strategy will have broad implications for the development of high fidelity composition-property models, leading to an optimized approach to fuel formulation and specification for advanced engine cycles.

fuel↗
DOE OSTI2025

Crosslinked polymeric ionic liquid stationary phases incorporating a combination of silver(I) and copper(II) ions for olefin separations by gas chromatography

The development of efficient and selective olefin separation technologies is a critical challenge within the chemical industry given the high energy demands of conventional cryogenic distillation methods. To address this, the study explores the effectiveness of polymeric ionic liquid (PIL) stationary phases in gas chromatography (GC) that incorporate both silver(I) ([Ag + ]) and copper(II) ([Cu 2+ ]) ions for enhanced olefin separation via π-complexation interactions. Further, the effects of both non-crosslinked and crosslinked PIL stationary phases containing varying ratios of [Ag⁺] and [Cu²⁺] ions were systematically investigated to evaluate their impact on the separation of olefins from paraffins and structurally similar olefins. Retention measurements using a broad range of olefinic probes revealed that [Ag⁺] ions provided stronger and more consistent π-complexation in PIL-based stationary phases, while [Cu²⁺] ions preferentially enhance olefin retention in crosslinked systems. Furthermore, thermal stability studies showed that [Ag + ]-containing PIL stationary phases maintain stable olefin separation efficiency over prolonged exposure under elevated temperatures, while crosslinked PIL stationary phases containing [Cu 2+ ] ions exhibited stronger retention due to increased surface adsorption. These findings provide insight into the tunability of metal–olefin interactions using PIL-based stationary phases and suggest design strategies for achieving thermally stable and highly selective chromatographic separations of unsaturated hydrocarbons.

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

Self-supervised learning of spatiotemporal thermal signatures in additive manufacturing using reduced order physics models and transformers

Microstructure control via additive manufacturing has enormous potential as manufacturers, materials scientists, and designers alike seek to exploit novel fabrication technologies to improve component performance. Recent works have demonstrated the feasibility of producing materials with controlled microstructures across various length scales. However, the experimental approach towards exploring the process-structure space can be laborious and costly. This is particularly true if also considering scan pattern optimization which is well suited for processes such as powder bed fusion electron beam melting. In this work we propose an approach for encoding additive manufacturing layer-wise thermal response signatures using self-supervised representation learning. Thermal simulations from a reduced order model are utilized to estimate the spatiotemporal response during printing. A machine learning framework, using video-transformers, is utilized to efficiently distill spatiotemporal patterns into a compact latent space representation. This latent state representation encodes the relevant physics which is then utilized to establish a data-driven process-structure model for an additively manufactured Ni-based superalloy. In conclusion, the proposed methodology could potentially be used towards in-situ process monitoring, scan pattern experimental design, and component qualification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A simple and practical process modeling methodology for pressure swing adsorption

Although many dynamic models exist for the design and simulation of pressure swing adsorption (PSA) processes, these models involve the solution of a complex system of coupled partial differential equations. Process engineers need a simple, practical, and yet robust short-cut model that helps decide whether to implement a PSA system in a process flowsheet. This work presents a “virtual” moving bed modeling methodology that considers only mass and energy balances and adsorption isotherms to describe the cyclic steady state behavior of PSA systems. Similar to tray efficiencies in distillation calculations, adsorption efficiencies are further introduced to account for system “non-ideality.” Finally, a lab-scale air separation system is used to illustrate the application of this modeling methodology.

42 ENGINEERING↗
DOE OSTI2024

A numerical method for simulating variable density flows in membrane desalination systems

Here, we present a novel method for simulating unsteady, variable density, fluid flows in membrane desalination systems. By assuming the density varies only with concentration and temperature, the scheme decouples the solution of the governing equations into two sequential blocks. The first solves the governing equations for the temperature and concentration fields, which are used to compute all thermophysical properties. The second block solves the conservation of mass and momentum equations for the velocity and pressure. We show that this is computationally more efficient than schemes that iterate over the full coupled equations in one block. We verify that the method achieves second-order spatial-temporal accuracy, and we use the method to investigate buoyancy-driven convection in a desalination process called vacuum membrane distillation. Specifically, we show that with gravity properly oriented, variations in temperature and concentration can trigger a double-diffusive instability that enhances mixing and improves water recovery. We also show that the instability can be strengthened by providing external heating.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Characterization of coal extracts and their performances as binder for new carbon-based structural units

Coal production and usage have been declining in the past decade due to the transition to renewable energies, environmental regulations to reduce environmental pollution due to direct coal combustion from coal-fired power stations, and administrative policies. This downturn has created tremendous challenges for the coal industry, and many states rely on revenue from coal mining. Developing new valorization routes with high coal demand is essential and using coal-derived materials to make engineered products does offer an eco-friendly, attractive, and value-added use. This paper presents a brief introduction to the extraction process to derive coal deposits, extracts, and residuals (CDERs) and a comprehensive characterization analysis to determine the suitability of CDERs as binders to produce an innovative construction material named the carbon-based structural unit (CSU). CDERs are used to prepare the CSU with or without using mesophase pitch (MP) as binders and selected CDERs are heat-treated and pressure-heat-treated to improve their binding capabilities. The performances of the CSU specimens are evaluated based on compressive strength, density, and thermal conductivity. The CSU specimens mixed with distilled residue (DR) to pyrolysis char (PC) ratio of 1:2 achieve a compressive strength of 54.85 MPa, which is higher than the compressive strength of 30 MPa of normal concrete. The CSU specimens with deposit (De) and tetralin insoluble (TI) require the addition of MP to obtain compressive strengths greater than 30 MPa. Furthermore, these CSU specimens possess a relatively low density of about 1 g/cm 3 and low thermal conductivity of less than 0.25 W/m.K.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Stress corrosion cracking of several solution heat-treated Mg–X alloys

Here we studied the stress corrosion cracking (SCC) behaviour of solution heat-treated as-cast Mg0.1Zr, Mg1Mn, Mg0.1Sr, Mg0.3Si, Mg5Sn, Mg5Zn and Mg0.3Ca in distilled water (DW) using the linearly increasing stress test (LIST). SCC susceptibility was related to the stress rate for all the Mg–X alloys except for Mg0.1Sr. At ~7.0 × 10 ₋4 MPa s ₋1 , Mg0.3Si and Mg5Sn were immune to SCC; Mg0.1Zr, Mg1Mn and Mg0.1Sr suffered medium SCC; Mg5Zn and Mg0.3Ca suffered relatively more serious SCC. At ~7.0 × 10 ₋5 MPa s ₋1 , Mg5Zn and Mg0.3Ca suffered the most serious transgranular SCC, whilst the other Mg–X alloys suffered medium SCC.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Stress corrosion cracking of several hot-rolled binary Mg-X alloys

The stress corrosion cracking (SCC) of hot-rolled Mg0.1Zr, Mg0.1Sr, Mg1Mn, Mg0.3Si, Mg5Sn, Mg0.7La, Mg0.9Ce, Mg0.6Nd, Mg6Al, Mg5Gd and Mg0.3Ca in distilled water (DW) was studied using the linearly increasing stress test (LIST). Hot-rolled Mg1Mn and Mg0.7La had some SCC susceptibility in DW. All the other hot-rolled Mg-X alloys had little SCC susceptibility in DW. There was no obvious difference of the fractography between the specimens tested in air and in DW. Here, the increase of SCC resistance by hot-rolling was related to improvement of the microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of disturbances on MED-TVC plant characteristics: Dynamic modeling and simulation

This study describes a detailed steady-state analysis and transient operation of a multi-effect desalination plant with a thermal vapor compressor unit (MED-TVC). The model developed is based on solving the basic conservation equations of mass, energy, and salt. It can predict steady-state operation and transient behavior when the plant is subject to abrupt changes in the main input parameters including motive steam flow rate (m ms ), cooling seawater flow rate (m cw ) and cooling seawater temperature (T cw ). These sudden changes simulate the conditions a MED-TVC plant may be exposed to. Both the steady-state and dynamic aspects of the model are validated against published experimental data. Monitoring the variation of four state variables (vapor temperature, brine level, brine and vapor flow rates) in each effect shows that disturbances in the motive steam flow rate and the cooling seawater temperature have a significant effect on the plant performance. On the other hand, the disturbance in the cooling seawater mass flow rate has only a moderate effect. For all applied disturbances, the change in the brine level is the slowest compared to the changes in vapor temperature, and brine and vapor flow rates. Furthermore, the effect of changing seawater salinity shows a slight effect on the total distillate production and the specific heat transfer area.

42 ENGINEERING↗
DOE OSTI2021

Energy efficient supercritical water desalination using a high-temperature heat pump: A zero liquid discharge desalination

Supercritical water desalination (SCWD) is zero liquid discharge technology that can potentially control the solubility of different electrolytes. However, SCWD is an energy-intensive process and requires high-quality thermal heat (> 450 °C). This study proposes the integration of a high-temperature heat pump to reduce the SCWD energy requirement. The integrated system energy consumption improves by 36% for 3.5% feed concentration and 14% for 20% feed, and the distillate cost reduces by 15% and 10%. Another benefit of the proposed integration is the system can be operated using only electricity as a heat source, as is the case with commonly used high-recovery thermal desalination technology. The integrated SCWD-heat pump system shows superior performance compared to the commercially used brine concentrator and crystallizer system. It is approximately 20% more energy-efficient for 25% feed concentration and 8% cheaper. Hence, the integrated SCWD-heat pump has the potential to outperform the pre-existing high-recovery desalination technology.

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

Advancements in conventional and 3D printed feed spacers in membrane modules

Plate & frame and spiral-wound modules are used for gas separation, pervaporation, reverse osmosis, nanofiltration, ultrafiltration, microfiltration, electro-dialysis, electro-deionization, membrane distillation and forward osmosis membrane processes. Feed channel spacers are an integral part of both module types – providing mechanical support for a cross-flow channel through the module and, in most cases, promoting mixing to enhance mass transfer to reduce concentration polarization and fouling. However, enhanced mass transfer comes at a cost of increased hydraulic pressure losses and stagnant zones wherever a spacer filament touches a membrane surface. Further, these stagnant zones exacerbate membrane fouling and make cleaning more difficult. Efforts to improve feed spacer performance largely focus on adjusting the chemistry or geometry of the spacer to mitigate these challenges. Additive manufacturing (i.e. 3D printing) offers new degrees of freedom in feed spacer design and production, which opens up a new area of research in membrane technology. This review critically assesses the peer-reviewed literature on conventional net- or mesh-style feed spacers in addition to various novel spacer geometries and chemistries produced via 3D printing. We further review and evaluate conventional spacer manufacturing methods and discuss advantages and disadvantages of 3D printed spacers.

3D printing↗
DOE OSTI2025

Modeling of multi-component precipitation and crystallization for zero-liquid-discharge desalination

This study proposes novel ZLD treatment trains that integrate multi-component chemical precipitation and multi-effect evaporative crystallization for efficient brine management. The methodology emphasizes sustainability by integrating CO₂ for chemical precipitation and reducing environmental impact, exemplified with two case studies: produced water that includes industrial waste heat utilization by adopting the emerging vacuum air-gapped membrane distillation (VAGMD) technology, and brackish groundwater that is abundant in sulphate which undergoes treatment by low-salt-rejection reverse osmosis (LSRRO) with interstage chemical precipitation. Here, this study is the first of its kind to simultaneously account for reducing risk of mineral scaling and effective recovery of valuable solids when incorporating VAGMD and LSRRO in ZLD treatment trains. Using Reaktoro and WaterTAP, both Python-based, open-source platforms, we model the recovery of high-purity magnesium, calcium, and sodium salts while optimizing energy consumption and operational efficiency in proposed ZLD pathways for case studies of produced water and brackish desalination brine management. Validation with experimental and reference data confirms the reliability of the models used. In both case studies, the optimized ZLD process achieves recovery rates of 97%, 99%, and 90% for Mg, Ca, and Na, with purities exceeding 99%, and brine volume reduced to less than 4% of the initial feed flow.

3D CT scans↗
DOE OSTI2018

Performance modeling of MED-MVC systems: Exergy-economic analysis

In this study, exergy analysis of four different feed configurations of a multi-effect desalination with mechanical vapor compressor (MED-MVC) system is initially studied to identify the area of exergy destruction within system components and followed by an exergo-economic study. The feed configurations considered are forward feed (FF), backward feed (BF), parallel feed (PF) and parallel/cross feed (PCF). From the 1st law energy analysis, the PCF and FF configurations require less work to achieve equal distillate production compared to other two configurations. For instance, the specific power consumption (SPC) values are 30.1, 13.7, 23 and 13.9 kWh/m 3 for the BF, FF, PF and PCF configurations, respectively. Changing the feed arrangement from BF to FF and PF to PCF at a constant compression ratio, the total fixed cost for the MED-MVC plant can be reduced by ~30% and 17%, respectively.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

A research agenda for the science of actionable knowledge: Drawing from a review of the most misguided to the most enlightened claims in the science-policy interface literature

Linking science with action affords a prime opportunity to leverage greater societal impact from research and increase the use of evidence in decision-making. Success in these areas depends critically upon processes of producing and mobilizing knowledge, as well as supporting and making decisions. For decades, scholars have idealized and described these social processes in different ways, resulting in numerous assumptions that now variously guide engagements at the interface of science and society. We systematically catalog these assumptions based on prior research on the science-policy interface, and further distill them into a set of 26 claims. We then elicit expert perspectives (n = 16) about these claims to assess the extent to which they are accurate or merit further examination. Out of this process, we construct a research agenda to motivate future scientific research on actionable knowledge, prioritizing areas that experts identified as critical gaps in understanding of the science-society interface. The resulting agenda focuses on how to define success, support intermediaries, build trust, and evaluate the importance of consensus and its alternatives – all in the diverse contexts of science-society-decision-making interactions. We further raise questions about the centrality of knowledge in these interactions, discussing how a governance lens might be generative of efforts to support more equitable processes and outcomes. We offer these suggestions with hopes of furthering the science of actionable knowledge as a transdisciplinary area of inquiry.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Thermodynamic modeling of adsorption at the liquid-solid interface

Adsorptive separation techniques are significantly energy efficient in comparison to conventional thermal separation techniques such as distillation. Despite extensive research and development activities undertaken for mixed-gas adsorption, the use of adsorption techniques for the separation of multicomponent liquid mixtures is still limited. A major barrier is the lack of accurate adsorption thermodynamic models, which form the scientific foundation of process simulation of such systems, making the translation to industrial scale challenging. In this work, we have rigorously computed the surface excess of adsorption for six binary liquid mixtures on silica gel at 303 K using the frameworks of the generalized Langmuir isotherm (gL) and the adsorbed solution theory (AST). The six binary liquid mixtures were formed by the pair-wise combinations of four components: benzene, 1,2-dichloroethane, cyclohexane, and n-heptane. We have based our calculations by considering simultaneous equilibria of three phases: saturated vapor phase, bulk liquid phase, and adsorbed phase. Further, the composition of the corresponding saturated vapor phase was estimated by the Nonrandom Two-Liquid activity coefficient model and experimental vapor-liquid equilibria data. The activity coefficients of the adsorbed phase, the central issue of multicomponent adsorption thermodynamics, were calculated using the adsorption Nonrandom Two-Liquid activity coefficient model. Devoid of simplifying assumptions, gL and AST provide rigorous thermodynamic frameworks for adsorption equilibria of multicomponent liquid mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A formation water-based nutrient recipe for potentially increasing methane release from coal in situ

Biogasifying coal to methane represents an environmentally benign way to utilize the abundant and inexpensive coal resource. To increase methane yield from coal, numerous studies have investigated the approach of biostimulation through finding the best nutrient solutions to enhance microbial activities. Toward this end, however, almost all studies have adopted laboratory made medium that is tap water- or deionized and distilled water- based. As a matter of fact, this water is dramatically different from formation water in coal basins. Thus, in order to enhance methane release from coal in situ, this study aimed to design a formation water-based recipe. To accomplish this objective, the chemical and microbial compositions of the formation water collected from the San Juan basin were analyzed first. Equipped with this fundamental knowledge, a screening test was conducted to evaluate nine parameters to identify statistically significant ones affecting methane yield from coal. For those critical parameters, the optimal value for each was determined through response surface methodology. Finally, the predicted results by the models were verified by an experimental study adopting all optimum conditions. Here this study demonstrated that microbes capable of converting coal to methane were present at the San Juan basin and the developed recipe increased methane yield 24.3-fold compared to those without.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Fuel property impacts on gaseous and PM emissions from a multi-mode single-cylinder engine

The U.S. Department of Energy’s Co-Optima initiative has focused on improving fuel economy and vehicle performance while reducing emissions through the simultaneous development of emerging sustainable fuels with beneficial properties and advanced combustion strategies. A major thrust has been the development of advanced compression ignition (ACI) combustion strategies of gasoline range fuels in combination with spark-ignited (SI) combustion in a single engine capable of multi-mode operation to achieve high power density with enhanced part load efficiency. The aim of this study was to further the understanding of how emissions from both ACI and SI strategies operating on the same fuels in the same engine are impacted by different fuel properties. This investigation focused on particulate matter (PM) and gaseous hydrocarbon emissions from 6 different fuels across 3 different combustion modes on the same single-cylinder engine designed for multi-mode operation: SI combustion, partial fuel stratification (PFS), and spark-assisted compression ignition (SACI). In each of these modes, 3 different CA50 phasings were studied such that all 6 fuels could be studied at the same phasings. Three of the six different fuels used were specially formulated in a previous investigation to study the impact of fuel distillation and aromatic content while maintaining the research octane number (RON) and octane sensitivity. Additionally, neat isooctane and two ethanol containing fuels (RD5-87 and Co-Optima E30) were studied. Different fuel and phasing impacts on emissions were observed across the three combustion modes. Fuel properties were found to impact soot PM and particle number more than the CA50 phasing, while the phasing had more impact on NOx emissions. The NOx emissions were reduced in the PFS mode for all fuels compared to SI combustion, but the SACI combustion mode did not reduce NOx emissions. Although PFS produced low soot PM emissions like SI, total PM mass emissions were significantly higher due to large organic carbon (OC) PM mass contribution. Both PFS and SACI had greater particle number emission than SI operation with small nuclei mode particles dominating in PFS compared to large agglomeration particles in SACI.

42 ENGINEERING↗