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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 163 records · Page 9

Thermo-hydraulic steam pipe models for district heating simulations: Simplifications to balance accuracy and simulation speed

Steam piping networks are essential for optimizing performance in industrial processes and district heating systems. However, dynamic models that balance thermo-hydraulic accuracy with computational efficiency remain limited. In response, this paper presents a new discretized steam pipe model based on the plug flow approach, capturing key thermo-hydraulic behaviors while simplifying steam phase change processes. Implemented in Modelica, the model accurately calculates temperature and pressure distributions along steam pipelines. To improve computational efficiency for district-scale simulations, five model simplifications are introduced: lumped thermo-hydraulic functions, empirical correlations, fluid state approximations, steady-state dynamics and inclusion of flow derivatives. These simplified models achieve 85%-98% accuracy in predicting pressure drop and condensation losses, including dynamic condensate behavior during pipe warm-up—a factor often overlooked in existing models. The models support diverse network configurations, scaling effectively to systems with multiple distribution pipes and connected building loads. Discrete models provide detailed insights but exhibit a cubic increase in simulation time as the network scales by N connected building O(N 2.42 ). In contrast, lumped models simulate 10–28 times faster than discrete, offering quadratic scaling of simulation time O(N 1.73 ). However, they still require 6 times more computation time than a lossless network, highlighting the inherent computational challenges of modeling compressible fluid flow. In conclusion, the steady-state lumped variant, with its near-linear scalability in computational time O(N 1.01 ), emerges as an efficient solution for preliminary design evaluations and extensive parametric studies.

15 GEOTHERMAL ENERGY↗

A review of neutronics and thermal hydraulics–based screening methods applied to accelerated nuclear fuel qualification

This paper reviews the state-of-the-art engineering approach for using thermal hydraulic (TH) and neutronics modeling and simulation (M&S) tools to perform rapid screening studies of novel nuclear fuel concepts within the context of accelerated fuel qualification. Global research efforts have introduced nuclear fuel and material concepts that mark a significant departure from traditional reactor materials. The number of new technologies being considered for development for light water reactors and advanced reactor types has created the need for an accelerated fuel qualification procedure. A key component of this procedure is the rapid identification of the most promising fuel concepts using computational screening studies. Advanced TH and neutronic M&S tools should be leveraged to efficiently determine whether the reactor performance and safety characteristics of a given concept warrant additional studies or whether the concept requires modification or elimination. This paper reviews best practices for performing these TH and neutronics screening studies at various stages during a fuel concept's progression through the qualification procedure. The motivation behind standardizing this approach is to minimize time and resources spent on qualification activities for fuel concepts that could be quickly refined or eliminated from consideration based on their reactor physics and TH characteristics. Adoption of this screening procedure—which focuses primarily on nuclear fuels but may be applicable to other reactor materials—will also help accelerate new material qualification by generating boundary conditions crucial to fuel performance evaluations and highlighting needed areas of separate effects experimentation. This article reviews the motivation behind the introduction of novel nuclear fuel concepts, provides incentive for utilizing TH- and neutronics-based screening studies, describes the screening approach and methodology, and includes discussion on how to interpret screening results to provide recommendations for the continued development of a given concept.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Fuel-air mixing in motored CFR engine at research octane number (RON) relevant condition

This paper presents a three-dimensional (3-D) computational fluid dynamics (CFD) study of a motored cooperative fuel research (CFR) engine at research octane number (RON) relevant condition. The boundary conditions for 3-D simulations were generated with a one-dimensional GT-Power model. For the first time in literature, a carburetor was added to a virtual CFR engine model with 3-D CFD. Therefore, the proposed setup can simulate the fuel and thermal stratifications inside the engine cylinder with realistic detail. The transient simulations in this work were performed within the Reynolds-averaged Navier-Stokes (RANS) framework with a Realizable k-ε turbulence model. Major conclusions from the present work are: (1) The in-cylinder flow of the CFR engine is swirl-dominated due to the existence of the intake valve shroud. (2) There is a significant amount of liquid droplets entering the cylinder during the intake stroke. The maximum instantaneous amount of liquid for 50% PRF 87 (containing 87% iso-octane and 13% n-heptane (v/v)) and 50% ethanol mixture is indicated to be around 26% of total injected fuel mass. (3) The heat of vaporization (HoV) of the fuel is responsible for creating both temperature and charge stratification inside the cylinder.

33 ADVANCED PROPULSION SYSTEMS↗

Ultrahigh thermal conductivity in three-dimensional covalent organic frameworks

Covalent organic frameworks (COFs) are a new, growing class of crystalline polymers with exceptional characteristics such as low density, mechanical strength, and flexibility. Taking three-dimensional (3D) COF-300 derivatives as an example, we apply molecular dynamics simulations to show that ultrahigh thermal conductivity (>15 W/(mK)) is achieved at a pore size of d = 0.63 nm. This is the first observation of such an outstanding intrinsic thermal conductivity of a 3D polymer in all directions. Further temperature-dependent thermal conductivity calculations and X-ray diffraction (XRD) patterns highlight the importance of maintaining microscopic order for a large thermal conductivity. We also demonstrate that the tunability and anisotropy in COFs provide sufficient room to engineer and obtain desired thermal conductivity. These findings provide a fundamental understanding of structure-thermal conductivity relation in COFs and shine a light on high-thermal-conductivity COFs for thermal management applications.

36 MATERIALS SCIENCE↗

Effects of Port Angle on Scavenging of an Opposed Piston Two-Stroke Engine

Opposed-piston 2-stroke (OP-2S) engines have the potential to achieve higher thermal efficiency than a typical diesel engine. However, the uniflow scavenging process is difficult to control over a wide range of speeds and loads. Scavenging performance is highly sensitive to pressure dynamics, port timings, and port design. This study proposes an analysis of the effects of port vane angle on the scavenging performance of an opposed-piston 2-stroke engine via simulation. A CFD model of a three-cylinder opposed-piston 2-stroke was developed and validated against experimental data collected by Achates Power Inc. One of the three cylinders was then isolated in a new model and simulated using cycle-averaged and cylinder-averaged initial/ boundary conditions. This isolated cylinder model was used to efficiently sweep port angles from 12 degrees to 29 degrees at different pressure ratios. Results indicate that scavenging performance is correlated with the bulk swirl ratio generated by these port angles. Scavenging performance is also sensitive to the pressure ratio across the engine. It was concluded that, for a given pressure ratio, the smallest port angle produces the best scavenging; however, previous work indicates lower bulk swirl ratio during combustion can have an impact on emissions formation.

33 ADVANCED PROPULSION SYSTEMS↗

Mu2e Target Thermal Test Project

The Mu2e experiment requires a production target capable of operating under extreme thermal conditions caused by an 8 GeV proton beam. This project’s objective supports the development of the Mu2e Production Target by testing the Stickman model’s thermal behavior. To test this, Angel Flores Luviano has assisted Jonathan Williams in progressing this project by contributing to the development of a Radiative Cooling Test Fixture (RCTF) that will be used to evaluate the thermal behavior of the new production target model. Engineering calculations were performed to analyze thermal performance and pressure drop within the cold well and water cooling circuit, and determine optimal sizing for key components of the water system. An engineering note was made to document the calculations. CAD models of the water circuit piping, thermocouple mount, and radiator chimney were developed, and prototype test rig components were fabricated using 3D printing. Future work will focus on conti nued RCTF development which includes control system integration, heater hardware design, and interfaces that can be scaled up to increase thermal capacity.

Luviano, Angel Flores [Unlisted]↗

Hierarchical multi-time-scale predictive thermal management and fuel optimization for heavy-duty compression ignition engines

For heavy-duty diesel engines, NO X emissions reduction is strongly constrained by fuel efficiency. This paper presents a hierarchical model predictive controller (H-MPC) for coordinated control of tailpipe NO X emissions and fuel consumption. The H-MPC uses the separation of slow and fast dynamics that exist in the engine and its aftertreatment system. The controller is synthesized with an architecture in which a high-level MPC uses a longer prediction horizon compared to the low-level predictive controller which tracks the high-level controller command and manages the thermal dynamics of the aftertreatment system. Engine load preview enables the high-level controller to estimate the desired catalyst temperature ahead of time and addresses the selective catalytic reduction (SCR) slow thermal dynamics. Calculated by the high-level controller, the intake manifold pressure, and the start of injection (SOI) crank angle is used as reference trajectories in the low-level controller that regulates fast dynamical behaviors such as engine out NO X emissions. Hardware-in-the-loop (HIL) validation of this integrated H-MPC on a rapid prototype controller shows that when the SCR catalyst temperature is above light-off temperature (warmed-up condition), the engine operation is shifted to operate with the best fuel economy since the warmed-up SCR can efficiently reduce the engine-out NO X emissions. Results indicate that up to 0.8% benefit in cycle averaged BSFC along with a 13% reduction in tailpipe NO X compared to a stock engine calibration can be achieved with the coordinated engine and aftertreatment system through H-MPC.

Engineering↗

Impact of Thermal Barrier Coatings on Intake and Exhaust Valves in a Spark Ignition Engine

Spark ignition knock is highly sensitive to changes in intake air temperature. Hot surface temperatures due to ceramic thermal barrier coatings increase knock propensity by elevating the incoming air temperature, thus mitigating the positive impacts of low heat transfer losses by requiring spark retard to avoid knock. Low thermal inertia coatings (i.e. Temperature swing coatings) have been proposed as a means of reducing or eliminating the open cycle charge heating penalty of traditional TBCs through a combination of low thermal conductivity and low volumetric heat capacity materials. However, in order to achieve a meaningful gain in efficiency, a significant fraction of the combustion chamber must be coated. In this study, a coated piston and intake and exhaust valves with coated combustion faces, backsides, and stems are installed in a single-cylinder research engine to evaluate the effect of high coated fractions of the combustion chamber in a knock-sensitive architecture. Spark timing sweeps demonstrated a small, but notable increase in net thermal efficiency compared to the coated piston by itself. Here, a staged valve removal demonstrated that the coated intake valve prevents heat transfer to the incoming air, reducing knock propensity compared to the coated exhaust valve individually.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Simulations of SITI Cookoff Experiments Carried Out with Different Lots of PBX 9502

A pressure dependent cookoff model for PBX 9502 was developed by Hobbs’ et. al. PBX 9502 is composed of 95% by mass triaminotrinitrobenzene (TATB) and a 5% by mass chlorotrifluoroethylene/vinylidine fluoride binder. The objective in this study is to implement this cookoff model in Aria to simulate Sandia Instrumented Thermal Ignition (SITI) experiments that were carried out with different manufacturing lots of PBX 9502. The SITI design consists of solid cylinders (1" diameter × 1" height) of insensitive high explosive (IHE) confined by a cylindrical aluminum case. An electric heater is wrapped around the lateral surface of the case. This heater produces a temperature heating ramp on the outer surface of the case. Internal thermocouples measure the IHE temperature rise from the center to locations close to the IHE-aluminum interface. The energetic material is heated until thermal ignition occurs. Pressure is measured with a static pressure transducer installed on top of the confinement case. Two–dimensional axisymmetric heat conduction finite element models were implemented to simulate these experiments using four options of the PBX 9502 cookoff model. In addition, the predictive ability of this thermal decomposition model is evaluated using Latin Hypercube Sampling (LHS) techniques.

42 ENGINEERING↗

Heat Generation versus Heat Dissipation Maps for Batteries (Battery Safety Maps) [SWR-21-27]

NREL's Battery Safety Map (Heat Generation versus Heat Dissipation Maps for Batteries) generates a response surface that is grouped into regions where the battery is deemed safe from the propagation of thermal runaway, those where an engineering solution would render the battery safe, and finally instances where thermal runaway is inevitable. The demarcation for the different regions is provided by specifications or constraints imposed by the end user. NREL's Battery Safety Map is a user-defined subroutine that sweeps through a set of parameters describing the operating conditions and short-circuit scenarios for battery safety simulations. For each run, the electrochemical-thermal model implementing reaction kinetics and gas generation are run to evaluate the amount of heat generated. A thermal model then captures the amount of heat dissipation based on boundary conditions defined (e.g., forced convection, constant temperature at the surface, etc.). Based on the rate of heat transfer and the amount of heat generated, each run is classified into "safe," "mitigation possible," or "unsafe" zones. These categories are defined based on constraints or tolerance specifications provided by the end user.

Santhanagopalan, Shriram↗

Engineering and Application of a Thermostable MHETase for PET Depolymerization

Enzymatic hydrolysis of poly(ethylene terephthalate) (PET) releases mono(2-hydroxyethyl) terephthalate (MHET) as a major product, the accumulation of which can prolong reactor residence times and complicate downstream monomer separations. The use of a MHETase enzyme can enable MHET hydrolysis to the monomers, terephthalic acid and ethylene glycol, but industrial PETases typically operate at thermophilic temperatures and the well-known MHETase from Ideonella sakaiensis is a mesophilic enzyme, thus warranting the development of thermophilic MHETases. Here, we characterize thermostable MHET-active enzymes from a natural diversity screen by applying a hidden Markov model based on the previously reported, archaeal ferulic acid esterase, PET46. We identified enzymes with higher thermostability than PET46 and quantified their MHETase activity in reactions at 70 °C. The crystal structure of MHT077, the homologue with the highest MHETase activity and an apparent melting temperature (T m,app ) of 94.6 °C, informed site saturation mutagenesis in the active site and lid-domain interface. MHT077 exhibited a ∼100-fold slower unfolding rate at 65 °C than PET46, indicating substantially greater kinetic stability. In parallel, we applied evolution-informed design, a probabilistic model that leverages coevolutionary patterns in large multiple sequence alignments, to improve the activity and thermostability of five ferulic acid esterases. One design, EV-MHT043–5 was identified with a comparable thermostability (T m,app = 96.1 °C) and a 3-fold improvement in its MHETase activity relative to the wildtype enzyme, MHT043. Combination variants of beneficial mutations were screened and afforded a variant, MHT077 LFK , which reduced MHET accumulation in bioreactor experiments with postconsumer PET waste. Overall, this study expands the known MHET-hydrolyzing protein scaffolds available for enzymatic PET recycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microscale Imaging of Thermal Conductivity Suppression at Grain Boundaries

Abstract Grain‐boundary engineering is an effective strategy to tune the thermal conductivity of materials, leading to improved performance in thermoelectric, thermal‐barrier coatings, and thermal management applications. Despite the central importance to thermal transport, a clear understanding of how grain boundaries modulate the microscale heat flow is missing, owing to the scarcity of local investigations. Here, thermal imaging of individual grain boundaries is demonstrated in thermoelectric SnTe via spatially resolved frequency‐domain thermoreflectance. Measurements with microscale resolution reveal local suppressions in thermal conductivity at grain boundaries. Also, the grain‐boundary thermal resistance – extracted by employing a Gibbs excess approach – is found to be correlated with the grain‐boundary misorientation angle. Extracting thermal properties, including thermal boundary resistances, from microscale imaging can provide comprehensive understanding of how microstructure affects heat transport, crucially impacting the materials design of high‐performance thermal‐management and energy‐conversion devices.

36 MATERIALS SCIENCE↗

Reducing Methane Emissions with an Engine Fuel Reformer

Southwest Research Institute (SwRI) designed and demonstrated a compact, plasma-based fuel reformer designed to reduce methane leaks from natural-gas engines used in pipeline compression and industrial power applications. The system uses pulsed electrical discharges to convert a small portion of methane (CH4) into hydrogen (H2) and light hydrocarbons, promoting more complete combustion and reducing unburned methane in the exhaust. The reformer was evaluated through bench-scale testing, high-flow facility testing, and engine-integration testing on representative low-speed and high-speed natural-gas engines. Measured methane-leak reductions ranged from 1 to 27 percent, depending on engine type and operating condition, while reformer energy consumption remained below one percent of total engine output. Design refinements addressed thermal and electrical challenges, resulting in reliable operation with minimal impact on engine control systems. The project achieved all performance objectives within budget and schedule, produced a patentable pulsed-power system design, and established a scalable, energy-efficient pathway for mitigating methane leaks from existing natural-gas engine infrastructure.

03 NATURAL GAS↗

Heterovalent Substitution of K 2 SrP 2 O 7 :Cr 3+ to Achieve Anti-Thermal-Quenching Broadband Near-Infrared Luminescence

Broadband near-infrared (NIR) light sources based on phosphor-converted light-emitting diodes are highly desirable for biochemical analysis and medical diagnosis applications. However, thermal quenching remains a demanding challenge for developing efficient NIR phosphors. Herein, we report the enhancement of both quantum efficiency and thermal stability in Cr 3+ -activated K 2 SrP 2 O 7 phosphors through a heterovalent substitution strategy by replacing Sr 2+ with Al 3+ in K 2 Sr 1–x Al x P 2 O 7 (0.05 ≤ x ≤ 0.2) to obtain optimized broadband NIR emission. Structural modulation via Al 3+ substitution leads to the optimized composition, K 2 Sr 0.88 Al 0.1 P 2 O 7 :0.02Cr 3+ , which emits across a broad NIR range of 650–1100 nm peaking at 807 nm with a full width at half-maximum of ∼130 nm under 448 nm excitation. Remarkably, its emission intensity at 150 °C remains 120% of the initial value at room temperature, demonstrating a rare antithermal-quenching behavior. Temperature-dependent XRD studies further reveal that Al 3+ substitution effectively suppresses lattice expansion at elevated temperatures, indicating enhanced lattice stability under thermal excitation. Detailed structural and spectral analyses show that the substitution enhances local site symmetry, reduces electron–phonon coupling, increases thermally induced absorption probability, and fortifies energetic barriers against nonradiative transitions. These synergistic effects collectively endow this NIR phosphor with a superior thermal stability. Furthermore, NIR light-emitting diodes fabricated with this phosphor exhibit strong potential for applications in information identification, nondestructive detection, and night vision technologies. This study demonstrates a local structure engineering strategy for designing thermally robust Cr 3+ -activated NIR phosphors, offering valuable insights into material discovery and NIR spectroscopy device development.

Cr3+↗

Mu2e Production Target Thermal Test Project

The Mu2e experiment requires a production target that is capable of operating under extreme thermal conditions caused by an 8 GeV proton beam. This project’s objective supports the development of the Mu2e Pro- duction Target by testing the Stickman model’s thermal behavior. Angel Flores Luviano has assisted Jonathan Williams in progressing this project by contributing to the development of a Radiative Cooling Test Fixture (RCTF) that will be used to evaluate the thermal behavior of the new production target model. Engineering calculations were performed to an- alyze thermal performance and pressure drop within the cold well and wa- ter cooling circuit. These calculations also determined the optimal sizing for key components of the water system. An engineering note was made to document these calculations. CAD models of the water circuit piping, thermocouple mounting bars, and radiator chimney were developed, and prototype test rig components were fabricated using 3D printing. Future work will focus on continued RCTF development which includes control system integration, heater hardware design, and interfaces that can be scaled up to increase thermal capacity.

Flores Luviano, Angel Augusto [Unlisted, US]↗