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Results for “flow chemistry”

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 sources NASA NTRS DOE OSTI

NASA NTRS1991

Effect of non-equilibrium flow chemistry and surface catalysis on surface heating to AFE

The effect of nonequilibrium flow chemistry on the surface temperature distribution over the forebody heat shield on the Aeroassisted Flight Experiment (AFE) vehicle was investigated using a reacting boundary-layer code. Computations were performed by using boundary-layer-edge properties determined from global iterations between the boundary-layer code and flow field solutions from a viscous shock layer (VSL) and a full Navier-Stokes solution. Surface temperature distribution over the AFE heat shield was calculated for two flight conditions during a nominal AFE trajectory. This study indicates that the surface temperature distribution is sensitive to the nonequilibrium chemistry in the shock layer. Heating distributions over the AFE forebody calculated using nonequilibrium edge properties were similar to values calculated using the VSL program.

Stewart, David A.↗

NASA NTRS1992

Effect of non-equilibrium flow chemistry on the heating distribution over the MESUR forebody during a Martian entry

Effect of flow field properties on the heating distribution over a 140 deg blunt cone was determined for a Martian atmosphere using Euler, Navier-Stokes (NS), viscous shock layer (VSL), and reacting boundary layer (BLIMPK) equations. The effect of gas kinetics on the flow field and the surface heating distribution were investigated. Gas models with nine species and nine reactions were implemented into the codes. Effects of surface catalysis on the heating distribution were studied using a surface kinetics model having five reactions.

Chen, Yih-Kang↗

NASA NTRS1990

A diagonal implicit scheme for computing flows with finite-rate chemistry

A new algorithm for solving steady, finite-rate chemistry, flow problems is presented. The new scheme eliminates the expense of inverting large block matrices that arise when species conservation equations are introduced. The source Jacobian matrix is replaced by a diagonal matrix which is tailored to account for the fastest reactions in the chemical system. A point-implicit procedure is discussed and then the algorithm is included into the LU-SGS scheme. Solutions are presented for hypervelocity reentry and Hydrogen-Oxygen combustion. For the LU-SGS scheme a CFL number in excess of 10,000 has been achieved.

Eberhardt, Scott↗

NASA NTRS1993

Stability of hypersonic boundary-layer flows with chemistry

The effects of nonequilibrium chemistry and three dimensionality on the stability characteristics of hypersonic flows are discussed. In two-dimensional (2-D) and axisymmetric flows, the inclusion of chemistry causes a shift of the second mode of Mack to lower frequencies. This is found to be due to the increase in size of the region of relative supersonic flow because of the lower speeds of sound in the relatively cooler boundary layers. Although this shift in frequency is present in both the equilibrium and nonequilibrium air results, the equilibrium approximation predicts modes which are not observed in the nonequilibrium calculations (for the flight conditions considered). These modes are superpositions of incoming and outgoing unstable disturbances which travel supersonically relative to the boundary-layer edge velocity. Such solutions are possible because of the finite shock stand-off distance. Their corresponding wall-normal profiles exhibit an oscillatory behavior in the inviscid region between the boundary-layer edge and the bow shock. For the examination of three-dimensional (3-D) effects, a rotating cone is used as a model of a swept wing. An increase of stagnation temperature is found to be only slightly stabilizing. The correlation of transition location (N = 9) with parameters describing the crossflow profile is discussed. Transition location does not correlate with the traditional crossflow Reynolds number. A new parameter that appears to correlate for boundary-layer flow was found. A verification with experiments on a yawed cone is provided.

Reed, Helen L.↗

DOE OSTI2026

Quantifying Energy Storage Density Utilization Trends in Redox Flow Battery Chemistries

The transition to new energy resources is driving the need for efficient energy storage. Redox flow batteries (RFBs) are a promising solution due to their flexible design and safer materials, particularly for long-duration storage applications. Despite these advantages, RFB technologies still have considerable room for growth in terms of utilizing all of their available energy storage density. Herein, we assess RFB energy storage density utilization trends for multiple chemistries by accounting for their unique thermodynamic limits, energy efficiencies, and charge capacity constraints. Of the RFBs chemistries analyzed, most still use less than 60% of their theoretical energy storage capacity. The conventional all-vanadium RFB was the closest to its thermodynamic limit available. Moreover, the volumetric footprint and electrolyte cost analyses demonstrate the real-world implications of these inefficiencies. This analysis further indicates that future studies would benefit from clearer reporting of two key quantities: discharge efficiency, which is more directly tied to practically recoverable energy density than round-trip energy efficiency, and state-of-charge or capacity-utilization limits, which govern access to theoretical storage capacity. More consistent reporting of these factors would improve the accuracy and comparability of energy storage utilization analyses across RFB chemistries.

battery energy storage↗

DOE OSTI2025

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗

NASA NTRS2016

Non-OH Chemistry in Oxidation Flow Reactors for the Study of Atmospheric Chemistry Systematically Examined by Modeling

Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D), O(3P), and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to relative humidity (RH) and external OH reactivity (OHRext), as both non-OH reactants and OH scale roughly proportional to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D), O(3P), and O3 have relative contributions to VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. Under pathological OFR conditions of low RH and/or high OHRext, the importance of non-OH reactants is enhanced because OH is suppressed. Some biogenics can have substantial destructions by O3, and photolysis at non-tropospheric wavelengths (185 and 254 nm) may also play a significant role in the degradation of some aromatics under pathological conditions. Working under low O2 with the OFR185 mode allows OH to completely dominate over O3 reactions even for the biogenic species most reactive with O3. Non-tropospheric VOC photolysis may have been a problem in some laboratory and source studies, but can be avoided or lessened in future studies by diluting source emissions and working at lower precursor concentrations in lab studies, and by humidification. SOA photolysis is shown to be insignificant for most functional groups, except for nitrates and especially aromatics, which may be photolyzed at high UV flux settings. Our work further establishes the OFR's usefulness as a tool to study atmospheric chemistry and enables better experiment design and interpretation, as well as improved future reactor design.

Peng, Zhe↗

NASA NTRS2016

Non-OH Chemistry in Oxidation Flow Reactors for the Study of Atmospheric Chemistry Systematically Examined by Modeling

Peng, Zhe↗

DOE OSTI2025

Production of high-performance biodegradable polyurethane products made from algae precursors

We successfully developed and scaled the production of high-performance, fully biodegradable thermoplastic polyurethanes (TPUs) derived from algae-based precursors. By employing innovative flow chemistry and chemo-enzymatic methodologies, the research team produced materials with up to 100% bio-based content that match or exceed the mechanical properties of traditional petroleum-based plastics. These algae-derived TPUs were proven to be fully home-compostable, achieving over 90% decomposition within 110 to 120 days while demonstrating practical advantages such as reduced solvent requirements in fabric coating applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Workflow for evaluating enzyme immobilization and performance for continuous flow manufacturing

Enzymes have shown promise in various industries due to their functional specificity, catalytic efficiency, and environmental sustainability. These biological catalysts can be a pivotal component of manufacturing pipelines like continuous flow chemistry. For this, there exists a need to robustly immobilize enzymes on solid supports and assess the effects of the solid supports on catalytic performance and stability. Here, we use an industrially relevant model enzyme, C. ensiformis (Jack bean) urease, to demonstrate immobilization and assess performance in the context of continuous flow manufacturing. Various immobilization strategies were screened focusing on immobilization efficiency, protocol simplicity, and urease biocatalyst kinetics. Based on this, CDI-agarose and NHS-agarose resins were identified as the best-performing immobilization strategies for urease. CDI-agarose-urease and NHS-agarose-urease were then scaled up and applied to a large-scale continuous flow reactor to evaluate product yields, operational stability, and long-term stability. These experiments identified differences in stability and performance depending on the immobilization method tested. This highlights the importance of screening immobilization methods and subsequent enzyme performance for each candidate biocatalyst used in manufacturing to promote optimal performance and stability. As such, this work provides a framework for evaluating enzyme biocatalyst immobilization approaches to improve performance and enable transition into industrial processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

High-throughput reaction discovery for Cs–Pb–Br nanocrystal synthesis

High-throughput reaction discovery is necessary to understand complex reaction spaces for inorganic nanocrystal synthesis. Here, we implemented a high-throughput continuous flow millifluidic reactor to perform reaction discovery for Cs–Pb–Br nanocrystal synthesis using a ligand assisted reprecipitation (LARP)-type approach. 3D-printed flow resistors enable the screening of up to 16 different mixing ratios within a single 90 s run, allowing for >270 different precursor concentration ratios to be quickly tested to explore the phase space that results in CsPbBr 3 , Cs 4 PbBr 6 , a biphasic mixture, or no product. To construct a full phase map from these high-throughput experiments, a neural network was trained and validated to predict the product composition (~500 000 points in precursor concentration space). The phase map predicts product composition/phase as a function of Cs–Pb–Br feed ratio. As a result, this approach demonstrates how high-throughput flow chemistry can be used in tandem with machine learning to rapidly explore nanocrystal reaction spaces in flow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

A High Angle of Attack Inviscid Shuttle Orbiter Computation

An accurate description of the aerothermal environment is required to minimize the weight of the Thermal Protection System required on the leeside of winged reentry vehicles. The inability of ground-test facilities to reproduce the high enthalpy, separated flow present during reentry flight conditions, coupled with the prohibitive expense of flight tests, leads to the use of an analytical method - namely Computational Fluid Dynamics (CFD) - to describe the flow. While the ultimate goal of this work is to accurately predict the leeside flow and its associated thermal environment, an essential and reasonable first step towards that goal is a comparison of pressure predictions by a code with wind-tunnel data. Until such CFD pressure predictions agree with wind-tunnel test cases, there is little hope of accurately predicting the thermal environment at flight conditions. Thus, the objective of this study is to compare the pressure distributions predicted by inviscid, perfect gas CFD to Shuttle Orbiter wind-tunnel data and to address any significant issues encountered during the computation. While flight data is available for the Shuttle Orbiter, a wind-tunnel case is chosen for this study to allow a tractable problem for preliminary investigation. A wind-tunnel case allows the perfect gas assumption for the flow chemistry. This provides a significant computational savings over a several species finite-rate chemistry model which would be necessary if high-temperature effects present at flight conditions were to be included. In addition, by concentrating on the surface pressures, the analysis need only consider inviscid flow for general evaluation of the code capability. This further reduces the computational expense due to the absence of viscous terms and the associated decrease in the number of points required for the computational grid. Previous computational efforts (such as STEIN and HALIS) have been directed toward the windward surface quantities, primarily due to restrictions in treating either the winged geometry or its associated subsonic regions at high angle of attack. The code used for this study, the LAURA (Langley Aerothermodynamic Upwind Relaxation Algorithm) code of Gnoffo, represents a state-of-the-art code for computing the flow over complex configurations at hypersonic speeds. In the study, the LAURA code is applied to a wind-tunnel condition to initiate the assessment of the code's ability to predict the flow over a relatively complex hypersonic vehicle at high angles of attack. This presentation is used to highlight the pertinent results of a more detailed investigation of the inviscid calculation over the Shuttle Orbiter with the LAURA code.

William L. Kleb↗

NASA NTRS1993

Reynolds number influences in aeronautics

Reynolds number, a measure of the ratio of inertia to viscous forces, is a fundamental similarity parameter for fluid flows and therefore, would be expected to have a major influence in aerodynamics and aeronautics. Reynolds number influences are generally large, but monatomic, for attached laminar (continuum) flow; however, laminar flows are easily separated, inducing even stronger, non-monatomic, Reynolds number sensitivities. Probably the strongest Reynolds number influences occur in connection with transitional flow behavior. Transition can take place over a tremendous Reynolds number range, from the order of 20 x 10(exp 3) for 2-D free shear layers up to the order of 100 x 10(exp 6) for hypersonic boundary layers. This variability in transition behavior is especially important for complex configurations where various vehicle and flow field elements can undergo transition at various Reynolds numbers, causing often surprising changes in aerodynamics characteristics over wide ranges in Reynolds number. This is further compounded by the vast parameterization associated with transition, in that any parameter which influences mean viscous flow development (e.g., pressure gradient, flow curvature, wall temperature, Mach number, sweep, roughness, flow chemistry, shock interactions, etc.), and incident disturbance fields (acoustics, vorticity, particulates, temperature spottiness, even electro static discharges) can alter transition locations to first order. The usual method of dealing with the transition problem is to trip the flow in the generally lower Reynolds number wind tunnel to simulate the flight turbulent behavior. However, this is not wholly satisfactory as it results in incorrectly scaled viscous region thicknesses and cannot be utilized at all for applications such as turbine blades and helicopter rotors, nacelles, leading edge and nose regions, and High Altitude Long Endurance and hypersonic airbreathers where the transitional flow is an innately critical portion of the problem.

Bushnell, Dennis M.↗

DOE OSTI2025

Photoredox Catalysis with Spin Magnetic Field Effects: A Scheme for Chiral Resolution

Quantities that break both mirror symmetry and time-reversal symmetry, such as the orbital angular momentum, are known to connect molecular chirality with an applied magnetic field. This concept has led to observations such as magneto-chiral dichroism and chirality-induced spin selectivity (CISS). However, being small, these effects often require additional amplification procedures such as flow chemistry to achieve bulk enantioseparation. In this work, we demonstrate how the magnetic field effect on photogenerated radical pairs, which also breaks time-reversal symmetry, can be harnessed for enantiopurification. Fundamental to this process is the collective decay of the singlet and triplet radical-pair states made possible by an applied magnetic field. Because opposite enantiomers exhibit spin-orbit coupling matrix elements of opposite signs, the singlet and triplet decay channels interfere constructively in one enantiomer. Meanwhile, molecules of the other enantiomer are funnelled into the first enantiomer through excited-state chirality inversion, achieving (dynamic kinetic) chiral resolution. Using an axially chiral binaphthyl derivative and a borane photosensitizer as prototype, we predict an appreciable enantiomeric excess (e.e.) of 90% to be possible at steady state, attained within hundreds of milliseconds when irradiated by a laser. Importantly, our analytical results showcase regimes of perfect enantioselectivity (100% e.e.), accessible by further chemical optimization of the photosensitizer for which general strategies are discussed. Altogether, this work illustrates a so-far untapped but powerful control knob for photoredox catalysis based on spin chemistry principles.

Magnetic properties↗

DOE OSTI2026

Comparing Synthetic Routes and Thermal Characteristics of Alternate APO Variants

Low density, high-strength, temperature-resistant foams see widespread application in the aerospace and weapons fields due to their excellent qualities as structural supports. In these demanding environments, the most common formulation is a three-phase syntactic foam containing APOCure-601, BMI, and carbon or glass microballoons. Of these, APOCure-601 and BMI form the polymer resin amino-poly(oxadiazole) bismaleimide (APO-BMI), also known as Legacy APO or S-1,2-Ethyl-APO. In manufacturing this foam, the selective laser sintering (SLS) additive manufacturing technique is quickly gaining prominence, over more traditional injection molding since SLS allows for 3D printing of materials and reduces overall cost and waste production. That said, SLS also requires a narrow window between the melt and cure temperatures for a successful print. SLS printing of APO-BMI is therefore difficult since the compound possesses a broad window between its melting and curing temperatures, and also requires several post-cure steps or complete polymerization. This work explores synthesis optimization and thermal characteristics for variant Apo-BMI structures by observing the effect that alternative heteroatoms in the APO linkages, geometries 0f the BMI groups, and bridge structure identities impart on the resultant material. Synthetic methods for these altered structures were established in batch, with some others further converted to continuous flow chemistry, a method that produces materials in a continuous stream and is highly reproducible and readily scaled. Additionally, each structural change significantly altered the melt and cure properties for each APO variant, which is advantageous for SLS manufacturing.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1988

Fluid dynamic modeling and numerical simulation of low-density hypersonic flow

The concept of a viscous shock-layer and several related versions of continuum theories/methods are examined for their adequacy as a viable framework to study flow physics and aerothermodynamics of relevance to sustained hypersonic flights. Considering the flat plate at angle of attack, or the wedge, as a generic example for the major aerodynamic component of a hypersonic vehicle, the relative importance of the molecular-transport effects behind the shock (in the form of the 'shock slip') and the wall-slip effects are studied. In the flow regime where the shock-transition-zone thickness remains small compared to the shock radius of curvature, a quasi-one-dimensional shock structure under the Burnett/thirteen-moment approximation, as well as particulate/collisional models, can be consistently developed. The fully viscous version of the shock-layer model is shown to provide the crucial boundary condition downstream the shock in this case. The gas-kinetic basis of the continuum description for the flow behind the bow shock, and certain features affecting the non-equilibrium flow chemistry, are also discussed.

Cheng, H. K.↗

NASA NTRS1990

Suggested future directions in high-speed transition experimental research

Historical developments in the area of high-speed experimental transition research are outlined, and future directions in this area as determined by the panel membership are listed. The directions include measurement and modeling of initial disturbance fields, both in ground facilities and flight, for all modes; development of advanced high-speed instrumentation for disturbance field measurements, measurements of the details of receptivity in multitudinous flows; further development and use of high-speed quiet tunnels; stability and transition studies for multitudinous flows; detailed studies of the transitional region for boundary layers, free flows, vortices separated flows, corner flows, etc.; and studies of flow-chemistry effects on transition phenomena. Applied research such areas as the physics of perforated-surface suction stabilization and the resolution of anomalies in the existing high-speed database is also suggested.

Bushnell, Dennis↗

NASA NTRS2000

Aerothermodynamic Analysis of Stardust Sample Return Capsule with Coupled Radiation and Ablation

An aerothermodynamic analysis of the forebody aeroshell of the Stardust Sample Return Capsule is carried out by using the axisymmetric viscous shock-layer equations with and without fully coupled radiation and ablation. Formulation of the viscous shock-layer equations with shoulder radius as the length scale and implementation of the Vigneron pressure condition allow resolution of the flowfield over the shoulder. With a predominantly supersonic outflow over the shoulder, a globally iterated solution or viscous shock-layer equations can be obtained. The stagnation-point results are obtained along a specified trajectory, whereas detailed calculations along the body are provided at the peak-heating point. The equilibrium calculations with ablation injection are the focus of the present study because of the lack of a general chemical nonequilibrium analysis that accounts for both surface and flowfield effect. The equilibrium calculations also provide a simple way to conserve surface (and flowfield) elemental composition for the current small ablation injection rates, where the surface elemental composition is a mixture of freestream and ablator elements. Therefore, the coupled laminar and turbulent flow solutions with radiation and ablation are obtained by using the equilibrium flow chemistry, whereas a nonequilibrium chemistry model is used for solutions without ablation and turbulence. Various computed results are compared with those obtained by the other researchers.

Gupta, Roop N.↗