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DOE OSTI2024

High Fidelity Simulations of Air-Cooled Reactor Cavity Cooling System

High Temperature Gas Reactor (HTGR) designs incorporate passive safety systems (e.g., the Reactor Cavity Cooling System [RCCS]) that utilize natural principles to manage heat dissipation from the reactor pressure vessel (RPV) during accidents or routine shutdowns. The industry community is experiencing a pressing need for advanced simulation tools that can accurately assess the performance of these types of systems. In the literature, a knowledge gap exists concerning high-fidelity data for the RCCS, and this gap is one of the areas of focus of the present study. This research focuses on a specific RCCS designed for General Atomics' Modular High-Temperature Gas Reactor (GA-MHTGR). Experimental studies on a scaled version (can be seen in Figure 1) of the air-cooled RCCS used in GA-MHTGR were conducted by the University of Wisconsin-Madison (UW-Madison). This work contributes to a broader initiative aimed at establishing a numerical benchmark based on the UW-Madison experiments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗

DOE OSTI2023

Switching of Hybrid Improper Ferroelectricity in Oxide Double Perovskites

In ABO 3 -type perovskite oxides with Pnma symmetry, rotation (Q R+ , a 0 a 0 c + ) and tilt (Q T , a – a – c 0 ) of BO 6 octahedra are the two primary order parameters. These order parameters establish an inherent trilinear coupling with anti-ferroelectric A-site displacement (Q AFE ) to form the low-symmetry phase. The symmetry is further lowered in double perovskite oxides (DPOs) due to A/A' cation ordering. It in turn makes these systems polar via hybrid improper ferroelectric mechanism, primarily driven by Q R+ and Q T . Naturally, it has been believed that functionalities such as polarization can also be switched by tuning these primary order parameters. However, mystery around finding switching mechanism still remains. Our study based on density functional theory calculations combined with finite-temperature molecular dynamics simulations shows that the polarization switching is a two-step process, driven by out-of-phase rotation (Q R– , a 0 a 0 c – when Q T = 0 or, a – a – b – when Q T ≠ 0). A series of polar DPOs such as KLnFeOsO 6 [Ln = Sm, Gd, Dy, Tm (lanthanides) and Y (rare earth)], all belonging to P2 1 symmetry, are considered in this investigation. The polarization switching P ($\overrightarrow{P}$) occurs at a very high temperature of ~1150 K through a phase transition, from a polar (P2 1 ) phase with $\overrightarrow{P}$(+) to $\overrightarrow{P}$(-) via a non-polar P4/n phase. The switching itself is metastable in nature. The switching (both polarization and spin state) is only observed for a very short period of time (~23 ps) that poses limitation on using such a mechanism in memory device realization. We demonstrate a concurrent heating–cooling procedure to overcome such shortcoming. In conclusion, simulations conducted at 600 K further imply that long lasting switching can be achieved, at least for 1.2 ns for 600 K, and ideally for an infinite time, if the material is heated just above the T c followed by rapid cooling to a temperature below T c .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Simulating Magnetic Reconnection in ‘Two Ribbon’ Type Solar Flares

Magnetic reconnection is an astrophysical process where neighboring magnetic field lines, facing anti-parallel, are reconfigured. This reconfiguration results in built up magnetic energy being explosively released as it is being converted to plasma kinetic and thermal energies. There are various kinds of simulations used to simulation reconnection; our work begins with Athena++, a magnetohydrodynamic (MHD) simulation code typically used for astrophysical problems, and a reconnection specific code file. The resistive MHD equations are solved with Riemann solvers. There was an initial test run without modifying the code to understand the dynamics of the simulation. We expand on the original reconnection problem file by implementing a radiative cooling term specific to the corona. The radiative cooling is theorized to have an effect on solar coronal plasma and magnetic reconnection dynamics. The cooling term will be tested with various parameters and compared to the case without cooling to study these dynamics. The condensation found in only the with cooling case emphasizes the importance of implementing this feature and will be later tested with a thermal conduction term. We want to determine the parameter regime where non-equilibrium cooling will be important for the reconnection dynamics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Progress Towards the Validation of a new RELAP5-3D model of the High Temperature Test Facility

Validation is a key step in the development of any type of systems model. As the next generation of reactors approaches, the need for codes that have been validated for these new types of systems continues to grow. An example of a prominent option is the Reactor Excursion Leak Analysis Program (RELAP5-3D), developed by Idaho National Laboratory. This code was developed for the purpose of systems level thermal-hydraulic modeling of light water reactors (LWRS) and postulated transients that can occur in LWRS.RELAP5-3D has been substantially validated against LWR data. Due to its long history as a reactor safety analysis tool, there has been an effort to adapt RELAP5-3D for the purposes of advanced reactor concepts such as prismatic high-temperature gas-cooled reactors (HTGRs). However, RELAP5-3D has not nearly been validated and verified for HTGRs to the degree of LWRs, warranting verification and validation opportunities with computational benchmarks and existing experimental facilities. Examples of such facilities include the modular high-temperature gas-cooled reactor (MHTGR) 350 and the high temperature engineering test reactor (HTTR) from Japan. The MHTGR 350 is a benchmark design concept for code-to-code verification purposes; therefore, it does not provide any experimental data for validation opportunities The HTTR provides useful multiphysics validation data but does not have the in-core instruments to generate thermal-hydraulic experimental data to help with RELAP5-3D validation. Consequently, a facility that could provide key in-core temperatures for thermal-hydraulic validation was still needed. The High Temperature Test Facility (HTTF) is an integral effects facility for HTGR thermal hydraulics developed and operated by Oregon State University. HTTF represents ¼ length scale of the General Atomics MHTGR and is rated for a total power of 2.2 MW. Axially, the core consists of an upper and lower reflector and 10 blocks, numbered from bottom to top (Block 1 is right above lower reflector). The core is heated via graphite resistive heater rods, with respective channels distributed throughout the core. The primary coolant is helium and heat can radiate out of the core to the reactor cavity cooling system (RCCS), which is cooled by water. The primary purpose of the facility is to investigate pressurized conduction cooldown (PCC) and depressurized conduction cooldown (DCC) transients, which are also referred to as the pressurized and depressurized loss of forced cooling respectively. Two experiments were chosen to perform the validation study with a RELAP5-3D model of HTTF. These experiments are PG-27 (PCC) and PG-29 (DCC). These were chosen based off of the quality of available experimental data before and during the experiment which led to their inclusion in the HTGR Thermal Hydraulics Benchmark.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Cooling and instabilities in colliding flows

ABSTRACT Collisional self-interactions occurring in protostellar jets give rise to strong shocks, the structure of which can be affected by radiative cooling within the flow. To study such colliding flows, we use the AstroBEAR AMR code to conduct hydrodynamic simulations in both one and three dimensions with a power-law cooling function. The characteristic length and time-scales for cooling are temperature dependent and thus may vary as shocked gas cools. When the cooling length decreases sufficiently and rapidly, the system becomes unstable to the radiative shock instability, which produces oscillations in the position of the shock front; these oscillations can be seen in both the one- and three-dimensional cases. Our simulations show no evidence of the density clumping characteristic of a thermal instability, even when the cooling function meets the expected criteria. In the three-dimensional case, the nonlinear thin shell instability (NTSI) is found to dominate when the cooling length is sufficiently small. When the flows are subjected to the radiative shock instability, oscillations in the size of the cooling region allow NTSI to occur at larger cooling lengths, though larger cooling lengths delay the onset of NTSI by increasing the oscillation period.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Improving chiller performance and energy efficiency in hydrogen station operation by tuning the auxiliary cooling

In a hydrogen station that operates with direct fueling through the use of a 700 bar boost compressor, the outlet hydrogen temperature can significantly increase, stressing the chiller system. Here, this paper evaluates improvements that can be made to the auxiliary cooling system integrated with the compressor. Both theoretical modeling and experiments were performed at Cal State LA Hydrogen Research and Fueling Facility. The findings suggest that adjusting the auxiliary closed-loop cooling system from 15 °C to 10 °C reduced the station energy consumption and decreased the demand on the station chiller that needed to provide –20 °C hydrogen at the hose. The overall energy consumption for a single fueling reduced by between 2.86 and 9.43% for the set of experiments conducted. After the temperature of the closed-loop cooling system was reduced by 5 °C, the boost compressor outlet temperature dropped from 46-50 °C–40 °C and consequently at the hose the hydrogen temperature declined by 3 °C. Results were scaled up with a forecast on the number of daily refueling events. With a low number of daily fuelings, the proposed set-up showed a minor influence on the overall station energy consumption. However, the benefits were more pronounced for a connector station with sales at 180 kg/day, where the energy efficiency improved by between 1.4 and 5.5%, and even more so for a higher capacity station at 360 kg/day, where the improvement was between 2.9 and 8%.

08 HYDROGEN↗

DOE OSTI2024

Pilgrim Hot Springs: GEOPHIRES Inputs and Outputs for Direct-Use Geothermal District Heating and Cooling

This dataset includes files for a techno-economic analysis conducted using the GEOPHIRES simulator to examine the feasibility of expanding a larger district heating site in a remote location: Pilgrim Hot Springs, Alaska. Files included here are GEOPHIRES inputs and outputs for five different scenarios with varying demand, cycle, and system design characteristics to analyze. Also included is the link to the GEOPHIRES GitHub, as well as a link to the dataset that contains the energy modelling used to determine the heating demand for the district. For a list of the differences between scenarios, see the included "Input Overview.txt" file. Fields included in the input files are: subsurface technical parameters, surface technical parameters, financial parameters, capital and O&M parameters, as well as simulation parameters. The output files are case reports that summarize all equipment, reservoir characteristics, costs, and heating profiles.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Thermal analysis of RHIC arc dipole magnet cold mass with EIC beam screen

The existing RHIC storage rings – including their superconducting magnet arcs – will be used for the hadron storage ring of the Electron-Ion Collider (EIC). The vacuum chamber of these magnets was not designed for the EIC hadron beams, with shorter bunches and of higher average current than the RHIC beams. With the current stainless steel beam pipe, the resistive-wall (RW) heating will exceed the dynamic heat load budget. Limiting the RW heating is important to prevent the superconducting magnets from quenching and to maintain a low screen temperature necessary to impede the rise of RW heating (higher resistance at higher temperature) as well as to achieve desired ultra-high vacuum. In addition, simulations predict the formation of electron cloud which would further contribute to the dynamic heat load and could compromise the quality and stability of the beam. To reduce the resistive-wall heating and suppress electron cloud, a beam screen will be installed in the vacuum chamber of the RHIC SC magnets. The screen will have a high RRR copper layer at its inner face – useful to reduce the resistive-wall impedance thanks to its high conductivity especially at cryogenic temperatures – and will be coated with a thin layer of amorphous carbon, a material with low secondary electron yield to suppress the formation of electron clouds. The baseline solution envisages a screen that will be cooled by thermal contact to the 4.55 K beam pipe. Detailed thermal analysis have been conducted in ANSYS 2020 for an arc dipole cold mass equipped with a beam screen in order to study the feasibility of a passively-cooled screen and guide its design. Temperature-dependent thermal conductivity properties of all materials in the operating (cryogenic) temperature range are considered. Suitable assumptions and simplifications are made to model the magnet coil and calculate its homogenized thermal conductivity. Sensitivity studies with respect to layer thicknesses and area of contact are carried out and results are presented.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Intersubband Relaxation in CdSe Colloidal Quantum Wells

The dynamics of intersubband relaxation are critical to quantum well technologies such as quantum cascade lasers and quantum well infrared photodetectors. In this work, intersubband relaxation in CdSe colloidal quantum wells, or nanoplatelets, is studied via pump-push-probe transient spectroscopy. An initial interband pump pulse is followed by a secondary infrared push excitation, resonant with intersubband absorption, which promotes electrons from the first conduction band of the quantum well to the second conduction band. A probe pulse monitors subsequent electron cooling to the band edge of the quantum well. Using this technique, intersubband relaxation is studied as a function of critical variables such as colloidal quantum well size and thickness, surface ligand chemistry, temperature, and excitation pulse intensity. Larger quantum well sizes, judicious selection of surface ligand chemistry (e.g., thiolates), low temperatures, and elevated push pulse fluences slow intersubband relaxation. However, compared to resonant intraband relaxation in colloidal quantum dots (up to hundreds of picoseconds), intersubband relaxation in colloidal quantum wells is rapid (<1 ps) under all examined conditions. These experiments indicate that rapid relaxation is driven by both LO phonon and surface scattering. The short time scale of relaxation observed in these materials may hinder intersubband technologies such as mid-infrared detectors, although such rapid relaxation may prove valuable in optical switching.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Evidence for equilibrium exciton condensation in monolayer WTe 2

We present evidence that the two-dimensional bulk of monolayer WTe2 contains electrons and holes bound by Coulomb attraction—excitons—that spontaneously form in thermal equilibrium. On cooling from room temperature to 100 K, the conductivity develops a V-shaped dependence on electrostatic doping, while the chemical potential develops a step at the neutral point. These features are much sharper than is possible in an independent-electron picture, but they can be accounted for if electrons and holes interact strongly and are paired in equilibrium. Our calculations from first principles show that the exciton binding energy is larger than 100 meV and the radius as small as 4 nm, explaining their formation at high temperature and doping levels. Below 100 K, more strongly insulating behaviour is seen, suggesting that a charge-ordered state forms. The observed absence of charge density waves in this state is surprising within an excitonic insulator picture, but we show that it can be explained by the symmetries of the exciton wavefunction. Therefore, in addition to being a topological insulator, monolayer WTe2 exhibits strong correlations over a wide temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

PINCH POINT ANALYSIS OF GAS COOLERS IN TRANSCRITICAL R1336mzz(Z) HIGH-TEMPERATURE HEAT PUMPS

The majority of high-temperature heat pumps (HTHPs) operate subcritical vapor compression cycles, where the maximum sink temperature is limited by the critical temperature of refrigerants. In HTHPs with a sink temperature of ≥ 150°C, transcritical cycles overcome this limitation by rejecting heat in the supercritical regions of refrigerant. Supercritical refrigerants in gas coolers have a large temperature glide and substantial nonlinear variation in specific heat capacity vs. temperature. Closely matching the refrigerant glide temperature and the heat sink temperature profile greatly impacts the heat transfer characteristic of gas coolers and the overall performance of HTHPs. This study conducts a pinch point analysis for the gas cooling process of supercritical R1336mzz(Z) in HTHPs. A finite volume element model of a supercritical R1336mzz(Z) counterflow gas cooler is built and solved. This study evaluates the influences of operating conditions, including inlet and outlet of coolants, refrigerant evaporation temperature and superheat degree, pinch temperature difference, and heat rejection pressure, on the performance of HTHPs. The optimal discharge pressures in gas coolers are proposed for industrial spray dryers in providing drying air at 170°C−210°C. The results of the present study help design gas coolers in transcritical R1336mzz(Z) HTHPs.

Wang, Pengtao↗

DOE OSTI2025

Physics-Informed Neural Network (PINN) Prediction of Mixed Mass-Heat-Crystallization Limited Methane Hydrate Formation and Dissociation in Micro-Confinement

The creation and use of Physics-Informed Neural Networks (PINNs) for simulating the dynamics of methane hydrate formation and dissociation will be presented. The PINN framework's main benefit is its capacity to impose physical consistency with only a partial comprehension of the governing equations. This makes the algorithm especially useful for systems with little experimental evidence or a lack of theoretical knowledge. A strong basis for forecasting methane hydrate behavior over the verified operating ranges of 30.0-80.9 bar pressure and 1.0-4.0 K sub-cooling conditions is provided by the combination of conductive heat transfer equations and mixed mass-transfer–crystallization kinetics. PINNs were more accurate at predicting the mixed mass-heat-crystallization limited kinetics than conventional Artificial Neural Networks (ANNs), demonstrating remarkable predictive accuracy for methane hydrate production over the ANN model. The efficiency of incorporating physical limitations from first principles into machine learning frameworks for methane hydrate crystallizations is reinforced by these findings. For hydrate-related applications in energy generation, carbon sequestration, and climate modelling, our study establishes PINNs as a computational tool that is both scalable and efficient. The proven capacity to close the gap between conventional physics-based simulations and solely data-driven models creates new opportunities for expedited hydrate research and practical applications.

Hartman, Ryan L [NYU Tandon School of Engineering]↗

DOE OSTI2024

Equivalence Ratio Scans in a Rotating Detonation Engine

Published data for run times exceeding a few seconds in rotating detonation engines (RDEs) is rare, but long duration tests are necessary to understand both transient and persistent phenomena in RDE operation. Previous work has noted different detonation wave modes at different equivalence ratios. In the current study, multiple long-duration runs with constant air flow rate and variable equivalence ratio are conducted in a hydrogen-fueled, water-cooled RDE. Analysis of the capillary tube averaged pressure (CTAP) data reveals a strong correlation with equivalence ratio as well as a small time dependency due to transient thermal processes. Ion probe measurements are used to analyze detonation wave frequencies and modes, both of which are strongly dependent on the equivalence ratio. Mode transitions are observed to occur consistently as the equivalence ratio is traversed between 0.55 and 0.60. These transitions are also found to be a function of the direction of changing equivalence ratio (ascending or descending) and time.

Boyette, Wesley R.↗

DOE OSTI2024

Equivalence Ratio Scans in a Rotating Detonation Engine

Boyette, Wesley R.↗

DOE OSTI2023

Methods of making lithium ion conducting sulfide glass

A lithium ion-conductive solid electrolyte including a freestanding inorganic vitreous sheet of sulfide-based lithium ion conducting glass is capable of high performance in a lithium metal battery. Such an electrolyte is also manufacturable, and readily adaptable for battery cell and cell component manufacture, in a cost-effective, scalable manner using an automated machine based system, apparatus and methods based on inline spectrophotometry to assess and inspect the quality of such vitreous solid electrolyte sheets and associated components. Suitable manufacturing methods can involve providing a sulfur precursor, providing a boron precursor material having lithium as a second constituent, combining the sulfur and boron precursor materials to form a precursor mixture, melting the mixture, and cooling the melt to form a solid lithium ion conducting glass. The glass may have a Li+ conductivity of at least 10 −5 S/cm. The boron precursor material may be synthesized by reducing boron oxide to boron metal by heating the boron oxide in direct contact with lithium metal.

Visco, Steven J.↗

DOE OSTI2020

Scoping Analysis of Sodium Cooled Fast Spectrum Test Reactor Cores

A team from the national laboratories conducted a study that assessed advanced reactor technology options and the irradiation needs of a broad group of stakeholders. This identified a gap in the fast neutron irradiation capability - the need for a test reactor that can deliver high neutron fluxes of fast neutrons. The study compared fast and thermal neutron irradiation technology options based on technology maturity and the ability to meet strategic objectives, along with pathways to deployment and tradeoffs in mission. It also provided a recommendation on specific technology options to address the current gap in fast neutron irradiation capabilities. In this context, a detailed scope of work was prepared that pertains to a trade study focusing on the core of a fast neutron spectrum test reactor. This report presents the main results obtained by a team of Argonne National Laboratory (ANL) and Idaho National Laboratory (INL) scientists. It aims at developing an overall understanding of how the various areas important to the design and successful operation of such a facility interact with one another. Developing a sense of the relevant sensitivities at a systems level creates an understanding of where and how margins may be available to improve performances (e.g., flux level, capacity factor, and thermal hydraulic limits). Emphasis is given to the reactor (core design options and safety) and its fuel cycle (fuel supply and fabrication, as well as spent fuel management).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Cooling performance of an active-passive hybrid composite phase change material (HcPCM) finned heat sink: Constant operating mode

Here, the present study explores a hybrid thermal management technology based on air cooling and hybrid composite phase change material (HcPCM) filled finned heat sink for cooling performance of lower to medium heat flux dissipating electronic devices. Two-dimensional numerical simulations are conducted to study the conjugate heat transfer effects of three types of finned heat sink: air-cooled finned heat sink, HcPCM-cooled finned heat sink, and hybrid (air-HcPCM) cooled finned heat sink. A heat sink with a constant volume faction of plate-fins is designed in all cases and simultaneous effects of hybrid nanoparticles and air are investigated to keep the heat sink temperature at safe operating conditions between 40–60°C. The effect of air is incorporated into the heat sink by applying the convective heat transfer coefficient of h c = 10–100W /m 2 .K which tends to create the natural convection and forced convection heat transfer characteristics. The heat flux is varied from 25–40kW /m 2 in the current study. The hybrid nanoparticles of carbon additives (GO and MWCNTs) are dispersed into the RT-35HC, used as a PCM, with a volume fraction of 0% to 6%. Transient simulations are carried out using COMSOL Multiphysics to solve the governing equations for PCM based conjugate heat transfer model. The results showed that forced convection heat transfer improved the cooling performance of the hybrid heat sink compared to natural convection heat transfer. The addition of nanoparticles further enhanced thermal enhancement and uniform melting distribution of PCM inside the finned heat sink. The h c between 30 to 50W/m 2 .K shows optimized values for forced convection heat transfer operating conditions. The volume fraction of 2% of GO+MWCNTs nanoparticles in recommended or optimum concentration for uniform melting of PCM inside the finned heat sink.

36 MATERIALS SCIENCE↗