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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Emergent Behavior at the Calcite–Water Interface during Reactive Transport in a Simple Microfluidic Channel

Geochemical reactive transport processes in natural mineral-fluid systems may produce a wide array of emergent phenomena that are difficult to predict from basic principles and to reproduce in model systems. In this study, we present experimental results obtained from a simple microfluidic system with which we explored the consequences of reacting the calcite (104) cleavage surface with an acidic Pb-bearing solution (pH = 3.5, [Pb] total = 5 mM) as a function of flow rate. This system is relevant to passive remediation systems for Pb-rich acid mine drainage. We observed periodic banding in the amounts of Pb sorption at flow velocities ≥ 926 μm s -1 , where the band spacing was spatially correlated with the amount of calcite dissolution and the development of micropyramidal topography on the calcite (104) surface. The equivalent coverage of Pb deposited in these Pb-rich bands was at least several monolayers per unit cell, yet there was no evidence for precipitation of any secondary Pb phase implying incorporation of Pb within the near-surface calcite lattice. We also observed spatial variations in nucleation and growth of euhedral secondary Pb-carbonate minerals hydrocerusite and cerussite at flow rates ≤ 278 μm s -1 ,. These findings demonstrate potential for exploiting the rich phenomenology afforded by the interplay among transport phenomena and chemical kinetics in experimental systems designed to yield deeper insights into geochemical self-organization.

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

HCOOH Decomposition on Sub-Nanometer Pd 6 Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First Principles

The catalytic properties of a hexagonal boron nitride- (h-BN) supported Pd 6 sub-nanometer cluster in the context of formic acid (HCOOH) decomposition were studied by means of periodic Density Functional Theory (DFT) calculations. The effect of support defectivity – boron (h-B v N) and nitrogen (h-BN v ) monovacancies – on the competition between the formate (HCOO)- and carboxyl (COOH)-mediated decomposition pathways was analyzed. Defects are responsible for charge-transfer leading to a positively or negatively charged cluster, and open new reactive channels in which vacancy-mediated dehydrogenation pathways can occur. Pd 6 cluster reconstructions, induced by the adsorption of reaction intermediates and by the presence of monovacancies in the support, greatly stabilize the formation of CO from COOH, which could drastically decrease the selectivity towards hydrogen production. Here, a simplified descriptor-based analysis, based on selected thermochemical quantities calculated on charged cluster models, suggests that Pd 6 sub-nanometer clusters supported on pristine h-BN and h-BN v can be more selective than Pd 6 supported on defective h-B v N towards HCOOH dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Selective Chemical Looping Combustion of Terminal Alkynes in Mixtures with Alkenes

The selective combustion of terminal alkynes in mixtures with alkenes is demonstrated during anaerobic reduction half-cycles on bulk bismuth oxide (Bi 2 O 3 ) as an approach to remove alkynes, which act as inhibitors in olefin polymerization. Bi 2 O 3 combusts phenylacetylene in styrene, 3-methylphenylacetylene in 3-methylstyrene, propyne in propylene, 1-hexyne in 1-hexene, and 1-octyne in 1-octene, with alkyne combustion selectivities exceeding 96%. Near unity reaction orders for hydrocarbon consumption during reduction half-cycles are consistent with combustion pathways initiated by rate-determining initial C–H activation, which drive selective alkyne combustion through intrinsic differences in the first-order rate constants for alkyne and alkene combustion rather than preferential adsorption of alkynes on Bi 2 O 3 surfaces. Computational assessments of initial C–H activation pathways for alkynes and alkenes on (010) α-Bi 2 O 3 surfaces using density functional theory illustrate that heterolytic transition states which form proton-carbanion pairs on Bi–O sites kinetically favor the activation of alkynes rather than alkenes due to differences in C–H bond acidity, and the barrier for heterolytic C–H activation is dictated in part by the sum of the molecular deprotonation energy and the energy to bind an R – carbanion to a Bi site in its transition-state geometry. Finally, these heterolytic reactivity channels during selective chemical looping combustion present novel routes for purifying olefin gas streams containing alkyne impurities.

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

Probing reaction channels via reinforcement learning

Abstract Chemical reactions are dynamical processes involving the correlated reorganization of atomic configurations, driving the conversion of an initial reactant into a result product. By virtue of the metastability of both the reactants and products, chemical reactions are rare events, proceeding fleetingly. Reaction pathways can be modelled probabilistically by using the notion of reactive density in the phase space of the molecular system. Such density is related to a function known as the committor function, which describes the likelihood of a configuration evolving to one of the nearby metastable regions. In theory, the committor function can be obtained by solving the backward Kolmogorov equation (BKE), which is a partial differential equation (PDE) defined in the full dimensional phase space. However, using traditional methods to solve this problem is not practical for high dimensional systems. In this work, we propose a reinforcement learning based method to identify important configurations that connect reactant and product states along chemical reaction paths. By shooting multiple trajectories from these configurations, we can generate an ensemble of states that concentrate on the transition path ensemble. This configuration ensemble can be effectively employed in a neural network-based PDE solver to obtain an approximation solution of a restricted BKE, even when the dimension of the problem is very high. The resulting solution provides an approximation for the committor function that encodes mechanistic information for the reaction, paving a new way for understanding of complex chemical reactions and evaluation of reaction rates.

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

The Li + CaF → Ca + LiF chemical reaction under cold conditions

The calcium monofluoride (CaF) molecule has emerged as a promising candidate for precision measurements, quantum simulation, and ultracold chemistry experiments. Inelastic and reactive collisions of laser cooled CaF molecules in optical tweezers have recently been reported and collisions of cold Li atoms with CaF are of current experimental interest. In this paper, we report ab initio electronic structure and full-dimensional quantum dynamical calculations of the Li + CaF → LiF + Ca chemical reaction. The electronic structure calculations are performed using the internally contracted multi-reference configuration-interaction method with Davidson correction (MRCI + Q). An analytic fit of the interaction energies is obtained using a many-body expansion method. Furthermore, a coupled-channel quantum reactive scattering approach implemented in hyperspherical coordinates is adopted for the scattering calculations under cold conditions. Results show that the Li + CaF reaction populates several low-lying vibrational levels and many rotational levels of the product LiF molecule and that the reaction is inefficient in the 1–100 mK regime allowing sympathetic cooling of CaF by collisions with cold Li atoms.

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

Constructive Quantum Interference in Photochemical Reactions

Interferences emerge when multiple pathways coexist together, leading toward the same result. Here, we report a theoretical study for a reaction scheme that leads to constructive quantum interference in a photoassociation (PA) reaction of a 87 Rb Bose–Einstein condensate where the reactant spin state is prepared in a coherent superposition of multiple bare spin states. This is achieved by changing the reactive scattering channel in the PA reaction. As the origin of coherent control comes from the spin part of the wavefunction, we show that it is sufficient to use radio frequency (RF) coupling to achieve the superposition state. We simulate the RF coupling on a quantum processor (IBMQ Lima), and our results show that interferences can be used as a resource for the coherent control of photochemical reactions. The approach is general and can be employed to study a wide spectrum of chemical reactions in the ultracold regime.

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

Improving the feasibility of economical proton-boron-11 fusion via alpha channeling with a hybrid fast and thermal proton scheme

The proton-boron-11 (p-B11) fusion reaction is much harder to harness for commercial power than the easiest fusion reaction, namely, the deuterium and tritium (DT) reaction. The p-B11 reaction requires much higher temperatures, and, even at those higher temperatures, the cross section is much smaller. However, as opposed to tritium, the reactants are both abundant and nonradioactive. It is also an aneutronic reaction, thus avoiding radioactivity-inducing neutrons. Economical fusion can only result, however, if the plasma is nearly ignited; in other words if the fusion power is at least nearly equal to the power lost due to radiation and thermal conduction. Because the required temperatures are so high, ignition is thought barely possible for p-B11, with fusion power exceeding the bremsstrahlung power by only around 3%. We show that there is a high upside to changing the natural flow of power in the reactor, putting more power into protons, and less into the electrons. This redirection can be done using waves, which tap the alpha particle power and redirect it into protons through alpha channeling. Using a simple power balance model, we show that such channeling could reduce the required energy confinement time for ignition by a factor of 2.6 when energy is channeled into thermal protons, and a factor of 6.9 when channeled into fast protons near the peak of the reactivity. Furthermore, alpha channeling could dramatically improve the feasibility of economical p-B11 fusion energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets

A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. However, to fully utilize the microdroplets for accelerating chemical reactions requires a fundamental understanding of how microdroplet chemistry differs from that of a homogeneous phase. Here, in this work, we provide our perspective on recent progress to this end, both experimentally and theoretically. We begin by reviewing the many ways in which microdroplets can be prepared, creating water/hydrophobic interfaces that have been frequently implicated in microdroplet reactivity due to preferential surface adsorption of solutes, persistent electric fields, and their acidity or basicity. These features of the interface interplay with specific mechanisms proposed for microdroplet reactivity, including partial solvation, possible gas phase channels, and the presence of highly reactive intermediates. We especially highlight the role of droplet charge and associated electric fields, which appears to be key to understanding how certain reactions, like the formation of hydrogen peroxide and reduced transition metal complexes, are thermodynamically possible in microdroplets. Lastly, we emphasize opportunities for theoretical advances and suggest experiments that would greatly enhance our understanding of this fascinating subject.

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

Full‐dimensional coupled‐channel statistical approach to atom‐triatom systems and applications to H/D + O 3 reaction

Abstract The statistical quantum model (SQM), which assumes that the reactivity is controlled by entrance/exit channel quantum capture probabilities, is well suited for chemical reactions with a long‐lived intermediate complex. In this work, a time‐independent coupled‐channel implementation of the SQM approach is developed for atom‐triatom systems in full dimensionality. As SQM treats the capture dynamics quantum mechanically, it is capable of handling quantum effects such as tunneling. A detailed study of the H/D + O 3 capture dynamics was performed by applying the newly developed SQM method on an accurate global potential energy surface. Agreement with previous ring polymer molecular dynamics (RPMD) results on the same potential energy surface is excellent except for very low temperatures. The SQM results are also in reasonably good agreement with available experimental rate coefficients. The strong H/D kinetic isotope effect underscores the dominant role of quantum tunneling under an entrance channel barrier at low temperatures.

Yang, Dongzheng↗
DOE OSTI2021

Analysis of Approximations in Modeling of BWR Bundle Void Distributions

In boiling water reactors, complex heterogeneous bundle designs, control blades adjacent to the corner of bundles, and the presence of boiling can lead to complex internal void distributions. A few approximations exist to model these void distributions. They could be modeled using a 1D axial solver in which each axial node is assumed to be at an average void, or each pin cell could be modeled with its own void concentration. In the latter case, the void could be discretized in pin-centered or coolant-centered channels. The goal of this project was to quantify the effect of using the different approximations for modeling internal void distributions on neutronics calculations. Using 3D void distributions calculated with CTF, Monte Carlo Neutral Particle (MCNP) transport code models were created for GE-9 and GE-14 lattices. For each model, the internal void distribution from CTF at a given axial node was selected, and a lattice calculation was carried out with MCNP. Comparisons between models using a lattice-averaged void, or using a void distribution in coolant-centered channels, showed large differences in reactivity which in some cases were well above 1,000 pcm, and it also showed differences in normalized fission rates greater than 20%. It was also found that using a lattice average void can lead to a significant difference in the estimation of the worth of a control blade. The differences found when comparing results from models using pin-centered and coolant-centered channels were up to 200 pcm in reactivity and up to 1.4% in the normalized fission rates. In addition to these two sets of comparisons, MCNP models were set up so that each subchannel had a saturated liquid component around the fuel pins and a saturated vapor component in the center to approximate annular flow. In comparison to the models using coolant-centered subchannels, up to 1–3% differences in normalized fission rates could be found.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Effects of Dissolution Regimes on Flow Channelization and Solute Transport in 3D Fracture Networks: Insights From Graph‐Based Reactive Transport Modeling

We investigate how mineral dissolution reshapes flow pathways and solute transport in three‐dimensional discrete fracture networks using a computationally efficient graph‐based reactive transport model. The DFNs are inspired by field‐site observations of fractured carbonate and represent realistic connectivity and structural heterogeneity. Flow is simulated with the Reynolds equation, and dissolution follows first‐order kinetics with diffusive limitations captured through an effective mass‐transfer coefficient. By systematically varying two key dimensionless parameters, the effective Damköhler number (Da), governing reaction versus advection rates, and a transport parameter (Da), analogous to the Thiele modulus, distinct flow channelization regimes emerge: mildly channelized at low G, highly channelized at intermediate Da, and extreme wormhole formation at high Da and low G. Eulerian and Lagrangian analyses, including breakthrough curves, particle tortuosity, dispersivity, and flow channeling indicators quantitatively characterize the progression of dissolution‐driven network restructuring. Across all regimes, initial fracture heterogeneity persists. The results underscore how the interplay between this initial structure, advection, reaction, and diffusion critically shapes subsurface flow pathways, with implications for applications ranging from groundwater remediation to enhanced geothermal systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Metal fuel relocation experiments with pressure injection

A pool-type sodium-cooled fast reactor (SFR) using metal fuels has a number of inherent safety features that can support benign consequences for design basis accidents (DBAs). Even in postulated severe accident conditions, the core is designed to remain under sub-critical condition in a passive coolable geometry. In case of the postulated severe accidents in SFRs, fuel relocation in the core region along the coolant channel is an important negative reactivity feedback factor that lowers the reactor power level and consequently eliminates the possibility of recriticality. Therefore, understanding the relocation behavior of fuels and the coolability of the relocated fuels in the postulated severe accident is one of the most important factors in the safety assessment of SFRs. In the present study, the relocation behavior of the metal fuel in a pin bundle geometry was investigated by injecting the metal fuels into the coolant channels with pressure. The first metal fuel relocation with pressure injection (RPI-1) experiment showed that many of the metal fuels levitated to upper plenum. In case of RPI-2 experiment, the Real Time X-ray Video System (RTXVS) was constructed and used to obtain a real time X-ray video of the experiment. This real time X-ray video clearly showed the relocation behavior of the pressure injected metallic uranium in the sodium coolant channel. Through this video, it was confirmed that part of the fuel was dispersed downward and part of the fuel was dispersed upward, and the relocation behavior of the injected fuel proceeded simultaneously in the downward and upward directions. So, it can be concluded that in case of pressure injection of the metallic fuel, there is a possibility that the metallic fuel can be quickly removed from the core region, resulting in a negative reactivity feedback effect.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Synthesis, structure, and stability of a novel 2 H -azirine under pressure

We have synthesized 2,3-diphenyl-2H-azirine, a strained unsaturated heterocyclic compound, and examined its high-pressure behavior to above 10 GPa using diamond anvil cell techniques. Single crystal X-ray diffraction at ambient conditions reveals that the crystal structure is hexagonal and consists of interesting helices surrounding voids in the structure. A continuous shift of the Raman and infrared vibrational spectra with increasing pressure is observed, indicating that the molecular structure is preserved to at least 8 GPa at room temperature. High-pressure synchrotron powder X-ray diffraction shows that the hexagonal structure persists, with a smooth compression of the a and c parameters to 10 GPa. The structural stability under pressure is attributed to the reduction in void size within the helical framework despite the inherent strain and reactivity of the molecule. The channels in the structure could encapsulate small molecules for gas or energy storage applications.

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

Quartz Dissolution Effects on Flow Channelization and Transport Behavior in Three‐Dimensional Fracture Networks

We perform a set of reactive transport simulations in three-dimensional fracture networks to characterize the impact of geochemical reactions on flow channelization. Flow channelization, a frequently observed phenomenon in porous and fractured subsurface rock formations, results from the spatially variable hydraulic resistance offered by a geological structure. In addition to geo-structural features such as network connectivity, geometry, and hydraulic resistance, geochemical reactions, for example, dissolution and precipitation, can dynamically inhibit or enhance flow channelization. These geochemical processes can change the fracture permeability leading to increased flow channelization, which are localized connected regions of high volumetric flow rates that are seemingly ubiquitous in the subsurface. In our simulations, fractures partially filled with quartz are gradually dissolved until quasi-steady state conditions are obtained. We compare the flow field's initial unreacted and final dissolved states in terms of flow and transport observations. We observe that the dissolved fracture networks provide less resistance to flow and exhibit increased flow channelization when compared to their unreacted counterparts. However, there is substantial variability in the magnitude of these changes which implies that the channelization strongly depends on the network structure. In turn, we identify the interplay between the particular network structure and the impact of geochemical dissolution on flow channelization. The presented results indicate that geological systems that have been weathering or reactive for longer times in older landscapes are likely to have increased flow channelization compared to their equivalent but younger counterparts, which implies a time dependence on flow channelization in fractured media.

Hyman, Jeffrey D.↗
DOE OSTI2025

Human perception of ionizing radiation

Here, in this work, we address the question of whether humans can perceive ionizing radiation. We conducted a thorough review of the clinical and experimental literature related to ionizing radiation, with a focus on its acute effects. Specifically, we examined the three domains of X-ray perception found in animals (abdominal, olfactory, and retinal), which led us to instances of ionizing radiation-induced hearing and taste sensory phenomena in humans thus suggesting that humans can perceive X-rays across various sensory modalities via multiple mechanisms. We also analyzed literature to understand the mechanisms associated with reported symptoms, this led us to the concept of radiomodulation, an understudied modulatory effect of sub-ablative ionizing radiation doses on neurons. Based on this review of the literature we propose the hypothesis that a significant radiomodulation mechanism is the formation of reactive oxygen species from radiolysis which activates immune and sensory signal transduction mechanisms specifically related to the redox activity in TRP and K+ channels. Additionally, we find evidence to support the previous claims of perception stemming from Cherenkov radiation and ozone production which are perceived using canonical sensory modalities. Finally, for we provide a concise summary of the applications of ionizing radiation in clinical imaging and therapy, as well as prospects for future developments of radiation technologies for biomedical and fundamental research.

Ionizing radiation↗
DOE OSTI2022

Influence of design and operating parameters for additively manufactured intensified packing devices on CO 2 -Absorption column cooling and capture efficiency

Solvent-based CO 2 absorption is technologically a matured CO 2 capture pathway but suffers from: high regeneration energy demand, and solvent temperature rise and decreased capture efficiency caused by the heat of reaction. While research has focused on developing non-aqueous and low-aqueous solvents for decreasing the regeneration energy, the temperature bulge due to exothermic absorption is typically dealt with by cooling the solvent with an external inter-stage heat-exchanger. This approach may increase the overall process footprint, as well as capital and operating costs. Here, the current study explores a process intensification approach by incorporating inside the column an additively manufactured intensified packing device that consists of corrugated plates and internal coolant channels. The corrugated plates provide surface area for mass transfer between gas and liquid, while cooling fluid inside the internal channels removes heat from the exothermic reactive system. Two different intensified devices with specific surface areas of 266 m 2 /m 3 and 359 m 2 /m 3 were designed, manufactured, and tested inside a 2.06-m long and 0.203-m diameter column packed with commercial Mellapak 250Y packing. The device with a lower surface area showed up to 27 % reduction in cooling performance. A steady-state heat transfer model provides good agreement with the experimental column temperature and intra-stage heat removal data. Although a decrease in heat transfer performance was observed for the device with lower surface area, CO 2 capture experiments performed with simulated flue gas and low-aqueous solvent demonstrated that both intensified devices lead to a similar improvement of 12 % in capture efficiency. This study provides an understanding on simplifying the intensified packing device geometry and decreasing the device fabrication cost by 25 % without compromising with the CO 2 absorption performance of the packed column.

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

High-accuracy first-principles-based rate coefficients for the reaction of OH and CH 3 OOH

Here, the ˙OH-initiated oxidation of methyl hydroperoxide, which plays an important role in the atmospheric chemistry of methane, was theoretically characterized using high-accuracy composite amHEAT-345(Q) coupled-cluster calculations followed by a two-dimensional E,J resolved master equation analysis. The reaction is found to proceed through two distinct hydrogen-bonded pre-reactive complexes leading to two product channels, in accord with the experimental observations: (i) ˙OH + CH 3 OOH → CH 3 OO˙ + H 2 O with a yield of 0.8 ± 0.1, and (ii) ˙OH + CH 3 OOH → HCHO + ˙OH + H 2 O with a yield of 0.2 ± 0.1. The calculated reaction enthalpies are within 0.2 kcal mol -1 of the benchmark ATcT values. Overall thermal rate coefficients obtained from first principles are found to be in the low-pressure limit at atmospheric pressure; the total rate coefficient can be expressed over the T = 200–450 K range as k(T) = 5.0 × 10 -12 × T -0.152 × exp(287/T) cm 3 s -1 , strongly supporting the experimental results of Vaghjiani and Ravishankara, with which this expression agrees within ca. 15%. The current results show that (i) is the principal reaction channel and support the view that, due to its inherently fast transformations, CH 3 OOH is an important redistribution species for HO x ˙ radicals in the Earth's atmosphere.

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

A User Guide to PARET/ANL

PARET was originally created in 1969 at what is now Idaho National Laboratory (INL), to analyze reactivity insertion events in research and test reactor cores cooled by light or heavy water, with fuel composed of either plates or pins. The use of PARET is also appropriate for fuel assemblies with curved fuel plates when their radii of curvatures are large with respect to the fuel plate thickness. The PARET/ANL version of the code has been developed at Argonne National Laboratory (ANL) under the sponsorship of the U.S. Department of Energy/NNSA since the inception of the Reactor Conversion Program. Since Reduced Enrichment for Research and Test Reactors (RERTR) began in 1978, PARET/ANL has been benchmarked to experimental data including SPERT testing, and used to determine the expected transient behavior of a large number of reactors regardless of enrichment both inside and outside the Reactor Conversion Program. This document provides the pertinent information for the use of PARET/ANL Version 7.6. PARET/ANL models the various fueled regions of a reactor core as channels. Each of these channels consists of a single flat fuel plate/pin (including cladding and, optionally, a gap) with water coolant on each side. In slab geometry the coolant channels for a given fuel plate are of identical dimensions (mirror symmetry), but they can be of different thickness in each channel. There can be many channels, but each channel is independent and coupled only through reactivity feedback effects to the whole core. The time-dependent differential equations that represent the system are replaced by an equivalent set of finite-difference equations in space and time, which are integrated numerically. PARET/ANL uses fundamentally the same numerical scheme as RELAP5 for the time-integration of the point-kinetics equations. The one-dimensional thermal-hydraulic model includes temperature-dependent thermal properties of the solid materials, such as heat capacity and thermal conductivity, as well as the transient heat production and heat transfer from the fuel meat to the coolant. Temperature- and pressure-dependent thermal properties of the coolant such as enthalpy, density, thermal conductivity, and viscosity are also used in determining parameters such as friction factors and heat transfer coefficients. The code first determines the steady-state solution for the initial state. Then the solution of the transient is obtained by integration in time and space. Multiple heat transfer, DNB and flow instability correlations are available. The code was originally developed to model reactors cooled by an open loop, which was adequate for rapid transients in pool-type cores. An external loop model appropriate for Miniature Neutron Source Reactors (MNSR’s) was also added to PARET/ANL to model natural circulation within the vessel, heat transfer from the vessel to pool and heat loss by evaporation from the pool. PARET/ANL also contains models for decay heat after shutdown, control rod reactivity versus time or position, time-dependent pump flow, and loss-of-flow event with flow reversal as well as logic for trips on period, power, and flow. Feedback reactivity effects from coolant density changes and temperature changes are represented by tables. Feedback reactivity from fuel heat-up (Doppler Effect) is represented by a four-term polynomial in powers of fuel temperature. Photo-neutrons produced in beryllium or in heavy water may be included in the point-kinetics equations by using additional delayed neutron groups.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗