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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Methodology for inferring reactor core power distribution from an optical fiber based gamma thermometer array

Here, a 4-step data analytic methodology has been devised for the purpose of inferring the distribution of power in a reactor core, based on the response of an array of optical fiber based gamma thermometers (OFBGTs). This data analytic methodology is crucial for the development of a system of OFBGTs for the purpose of calibrating local power range monitors in boiling water reactors. Such a system would be an improvement to the present calibration system in boiling water reactors, in terms of safety, efficiency, and permanence. The first step of this methodology is to establish an energy balance method. In this method, one uses MCNP to determine response functions, which allow one to convert from gamma thermometer response to power. The gamma thermometers and the reactor core are segmented, such that each gamma thermometer segment provides an estimate of power for each reactor core segment. The estimates of power for the reactor core segments (hereafter referred to as fuel assembly segments) are calculated based on the measured response of the gamma thermometers. The second step of the methodology is to employ a weighting scheme to combine the estimates of the power of the various fuel assembly segments, based on the response of the various OFGBT segments and the incremental dose rates of the various fuel assembly segments to the OFBGT segments. The third step is to iteratively calculate the estimates of the power of the fuel assembly segments, until a convergence criterion is met, which indicates that the calculation has converged. The fourth and final step of the methodology is to estimate the uncertainty of the power for each fuel assembly segment. The mathematical basis for this step is not the focus of this paper. We have used a 3-D homogeneous reactor model to demonstrate the data analytic methodology; and have found that the data analytic methodology operates as intended.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Diffusion Behavior of Oversized Fission Products in bcc Fe Cladding: A First-Principles Study

Fuel-Cladding Chemical Interaction (FCCI) poses significant challenges in nuclear reactors, where fission products from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of oversized fission products, Pr, Nd, Ce, and La, within bcc Fe cladding using density functional theory (DFT), nudged elastic band (NEB) method, and self-consistent mean field (SCMF) theory. Our results reveal significant long-range vacancy binding energies, particularly up to the 6th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The NEB calculations indicate significant high barriers for the dissociation of 1nn vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products was derived in Arrhenius form. The significant trapping effect of vacancies by a very dilute amount of fission products reduces vacancy mobility, leading to an oversaturation of point defects, void nucleation, and swelling. These are critical issues for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. This study provides essential insights for developing advanced cladding materials and design strategies to mitigate FCCI, ultimately enhancing nuclear reactor safety and performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Context-aware learning of hierarchies of low-fidelity models for multi-fidelity uncertainty quantification

Multi-fidelity Monte Carlo methods leverage low-fidelity and surrogate models for variance reduction to make tractable uncertainty quantification even when numerically simulating the physical systems of interest with high-fidelity models is computationally expensive. This work proposes a context-aware multi-fidelity Monte Carlo method that optimally balances the costs of training low-fidelity models with the costs of Monte Carlo sampling. It generalizes the previously developed context-aware bi-fidelity Monte Carlo method to hierarchies of multiple models and to more general types of low-fidelity models. When training low-fidelity models, the proposed approach takes into account the context in which the learned low-fidelity models will be used, namely for variance reduction in Monte Carlo estimation, which allows it to find optimal trade-offs between training and sampling to minimize upper bounds of the mean-squared errors of the estimators for given computational budgets. This is in stark contrast to traditional surrogate modeling and model reduction techniques that construct low-fidelity models with the primary goal of approximating well the high-fidelity model outputs and typically ignore the context in which the learned models will be used in upstream tasks. Further, the proposed context-aware multi-fidelity Monte Carlo method applies to hierarchies of a wide range of types of low-fidelity models such as sparse-grid and deep-network models. Numerical experiments with the gyrokinetic simulation code Gene show speedups of up to two orders of magnitude compared to standard estimators when quantifying uncertainties in small-scale fluctuations in confined plasma in fusion reactors. This corresponds to a runtime reduction from 72 days to four hours on one node of the Lonestar6 supercomputer at the Texas Advanced Computing Center.

42 ENGINEERING↗
DOE OSTI2016

Preliminary Results for the OECD/NEA Time Dependent Benchmark using Rattlesnake, Rattlesnake-IQS and TDKENO

One goal of the MAMMOTH M&S project is to validate the analysis capabilities within MAMMOTH. Historical data has shown limited value for validation of full three-dimensional (3D) multi-physics methods. Initial analysis considered the TREAT startup minimum critical core and one of the startup transient tests. At present, validation is focusing on measurements taken during the M8CAL test calibration series. These exercises will valuable in preliminary assessment of the ability of MAMMOTH to perform coupled multi-physics calculations; calculations performed to date are being used to validate the neutron transport solver Rattlesnake\cite{Rattlesnake} and the fuels performance code BISON. Other validation projects outside of TREAT are available for single-physics benchmarking. Because the transient solution capability of Rattlesnake is one of the key attributes that makes it unique for TREAT transient simulations, validation of the transient solution of Rattlesnake using other time dependent kinetics benchmarks has considerable value. The Nuclear Energy Agency (NEA) of the Organization for Economic Cooperation and Development (OECD) has recently developed a computational benchmark for transient simulations. This benchmark considered both two-dimensional (2D) and 3D configurations for a total number of 26 different transients. All are negative reactivity insertions, typically returning to the critical state after some time.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Uncertainty Quantification and Sensitivity Analysis for Coupled VERA-CS and FRAPCON

The current nuclear power plant fleet in the U.S. is facing numerous challenges economically ranging from low natural gas price to the rapidly growing renewable energy sources such as wind and solar power. In order for the nuclear industry to keep the viability of its operating fleet, new innovations have to be introduced to lower the costs to operate the fleet. One area that could contribute to the cost reduction is to lower the fuel cycle cost and improve the plant safety through initiatives such as higher burnup fuel and accident tolerant fuel. At the same time, the nuclear industry has to address future challenges on the horizon such as load following and other flexible operating strategies as well as those associated with new regulations such as 10 CFR 50.69 and 10 CFR50.46c etc. All these require coupled analysis of core neutronics, thermal hydraulics and fuel performance, which necessitates the development of a multi-physics toolkit. Since different models, assumptions, and fidelities have gone into various computer codes, how to consistently propagate uncertainties in a multi-physics environment warrants careful evaluation. The U.S. DOE's Light Water Reactor Sustainability (LWRS) Program initiated a project to develop analytical capabilities to support the industry to address these challenges. The general idea behind the initiative was the development of an integrated multiphysics evaluation model. This integrated evaluation model is called LOTUS which stands for LOCA Toolkit for the U.S. Light Water Reactors. The focus of LOTUS is to establish the automation of the interface between the five disciplines. LOTUS framework ensures that uncertainties can be easily propagated to solve the problems forward and backward (inverse) with large numbers of simulations. The objective of this work is to perform uncertainty quantification (UQ) and sensitivity analysis (SA) on a coupling of CASL's Virtual Environment for Reactor Applications-Core Simulator (VERA-CS) and NRC's fuel performance code FRAPCON. The work presented herein is a subset of the overall LOTUS framework. The figures of merit (FOM) selected for analysis are minimum departure from nucleate boiling ratio (MDNBR), maximum fuel centerline temperature (MFCT), and the gap conductance at peak power (GCPP). All FOM are obtained at the end of the of a depletion case for a half cycle lasting 263 days. The minimum is taken over all spatial location for each pin at the end of the half cycle. This value is calculated in VERACS alone and has been analyzed in previous work by Brown and Zhang. The MFCT is available in both VERA-CS and FRAPCON, but is calculated via different methods (see Model Inconsistencies section for more details). For this work, only the FRAPCON values are reported due to the code's maturity from extensive validation in fuel performance. Previous work includes SA on a standalone nuclear fuel performance code VTT-modified FRAPCON- 3.4 by Ikonen. The GCPP is the gap conductance at the location corresponding to maximum power in the fuel rod. This value is available in FRAPCON alone and highlights the capability of LOTUS to obtain unique fuel performance metrics for each pin in a core simulation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Cobalt‐Doped Bismuth Nanosheet Catalyst for Enhanced Electrochemical CO 2 Reduction to Electrolyte‐Free Formic Acid

Electrochemical carbon dioxide (CO 2 ) reduction reaction (CO 2 RR) to valuable liquid fuels, such as formic acid/formate (HCOOH/HCOO − ) is a promising strategy for carbon neutrality. Enhancing CO 2 RR activity while retaining high selectivity is critical for commercialization. To address this, we developed metal-doped bismuth (Bi) nanosheets via a facile hydrolysis method. These doped nanosheets efficiently generated high-purity HCOOH using a porous solid electrolyte (PSE) layer. Among the evaluated metal-doped Bi catalysts, Co-doped Bi demonstrated improved CO 2 RR performance compared to pristine Bi, achieving ~90 % HCOO − selectivity and boosted activity with a low overpotential of ~1.0 V at a current density of 200 mA cm −2 . In a solid electrolyte reactor, Co-doped Bi maintained HCOOH Faradaic efficiency of ~72 % after a 100-hour operation under a current density of 100 mA cm −2 , generating 0.1 M HCOOH at 3.2 V. Density functional theory (DFT) results revealed that Co-doped Bi required a lower applied potential for HCOOH generation from CO 2 , due to stronger binding energy to the key intermediates OCHO* compared to pure Bi. In conclusion, this study shows that metal doping in Bi nanosheets modifies the chemical composition, element distribution, and morphology, improving CO 2 RR catalytic activity performance by tuning surface adsorption affinity and reactivity.

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

Development of CuFeMnAlO 4+δ oxygen carrier with high attrition resistance and 50-kWth methane/air chemical looping combustion tests

A Copper-Ferri-Manganese-Aluminate spinel (CuFeMnAlO 4+δ ) oxygen carrier, developed at the US Department of Energy’s (DOE) National Energy Technology Laboratory (NETL), shows promising results for chemical looping combustion with methane. Attrition resistance of the spinel oxygen carrier (160–600 µm) produced by a wet agglomeration method was significantly higher than that observed previously with a Copper-Ferri-Aluminate (CuFeAlO 4 ) oxygen carrier. Improved attrition resistance of the novel carrier can be attributed to minimal alumina phase segregation and minimal carbon formation. Heats of reaction measured by differential scanning calorimetry indicated exothermicity during reduction with methane. The total oxygen transfer capacity of the material was about 10.5 wt% at 850 °C. The attrition resistance and the oxygen transfer capacity of the carrier prepared at a commercial manufacturing facility (180 kg) were very similar to observed values during the development phase with the lab scale preparations. The material displays satisfactory methane conversion and significantly high particle durability during a 54 h test campaign conducted in NETL’s 50-kWth chemical looping dual fluid bed reactor unit at temperatures ranging from 700 to 900 °C. Low oxygen carrier make-up cost, due to the use of natural ore and pigment grade raw materials during synthesis and very low attrition rates, exceeded the performance goals determined by systems studies.

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

Carbonic Anhydrase Enhanced UV-Crosslinked PEG-DA/PEO Extruded Hydrogel Flexible Filaments and Durable Grids for CO 2 Capture

In this study, poly (ethylene glycol) diacrylate/poly (ethylene oxide) (PEG-DA/PEO) interpenetrating polymer network hydrogels (IPNH) were extruded into 1D filaments and 2D grids. The suitability of this system for enzyme immobilization and CO 2 capture application was validated. IPNH chemical composition was verified spectroscopically using FTIR. The extruded filament had an average tensile strength of 6.5 MPa and elongation at break of 80%. IPNH filament can be twisted and bent and therefore is suitable for further processing using conventional textile fabrication methods. Initial activity recovery of the entrapped carbonic anhydrase (CA) calculated from esterase activity, showed a decrease with an increase in enzyme dose, while activity retention of high enzyme dose samples was over 87% after 150 days of repeated washing and testing. IPNH 2D grids that were assembled into spiral roll structured packings exhibited increased CO 2 capture efficiency with increasing enzyme dose. Long-term CO 2 capture performance of the CA immobilized IPNH structured packing was tested in a continuous solvent recirculation experiment for 1032 h, where 52% of the initial CO 2 capture performance and 34% of the enzyme contribution were retained. These results demonstrate the feasibility of using rapid UV-crosslinking to form enzyme-immobilized hydrogels by a geometrically-controllable extrusion process that uses analogous linear polymers for both viscosity enhancement and chain entanglement purposes, and achieves high activity retention and performance stability of the immobilized CA. Potential uses for this system extend to 3D printing inks and enzyme immobilization matrices for such diverse applications as biocatalytic reactors and biosensor fabrication.

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

Model-based verification of I and C specifications - 184

In the field of nuclear I and C (Instrumentation and Control), the late detection of errors in the specifications and the design of I and C has a strong impact in terms of time and money. The early verification in the V cycle of I and C functions is a key issue to capture inconsistencies and errors before the implementation and on-site tests. EDF, in the framework of the collaborative project CONNEXION, has investigated methods based on simulation to formalize I and C requirements and to evaluate them at the conceptual and basic design phases. Behavioral models of the physic parts of the system and I and C functions, described as functional diagrams, are co-simulated in an integration environment based on the FMI (Functional Mockup Interface) standard. In this specific environment, test scenarios are performed on these models. These scenarios are defined on the basis of a high level model of the studied system that takes into account the states to cover (in normal and degraded situations). Requirements, once formalized, are translated into observers that evaluate their fulfillment during the simulations. Simulation logs are then a tool for the designer to analyze the causes of the possible non-fulfillment of requirements and to fix the corresponding errors in the specifications. The proposed methodology enables to detect errors in the specifications of I and C functions, to generate automatically functional test scenarios taking into account the coverage of the requirements and all the different operational modes of the system. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Hydrogen and deuterium permeation in Hastelloy N

Hastelloy N was chosen as the fluoride salt-contacting structural material for the Molten Salt Reactor Experiment due to its excellent compatibility with the fuel salt FLiBe. FLiBe is currently investigated for several advanced fusion and fission reactor concepts where tritium generation in the FLiBe is anticipated. Knowledge of hydrogen transport properties through Hastelloy N is important to understand how tritium would permeate through this material and result in an unintentional release. In this study, the hydrogen and deuterium permeability, diffusivity, and solubility were measured from 500 to 700 °C at a primary-side pressure of 10 kPa in a well-characterized sample of Hastelloy N. The prepared polycrystalline Hastelloy N had C and O impurities present on the surface. These impurities were investigated using Auger Emission Spectroscopy and Ar depth profiling. Here, the adventitious C was removed upon the first Ar sputter cycle whereas O persisted deeper into the sample. For permeation experiments, applied deuterium pressures ranged from 13 Pa to 100 kPa and deuterium transport remained in the diffusion-limited regime (J ∝ P 0.5 ) throughout the pressure range examined. Two methods are employed to measure the effective hydrogen and deuterium diffusivity: rise and decline. The decline method produced improved statistical model fits for calculating the effective diffusion coefficient compared to the rise method. The resultant transport properties compared well to published values for other nickel alloys.

08 HYDROGEN↗
DOE OSTI2022

A mortar thermomechanical contact computational framework for nuclear fuel performance simulation

Nuclear fuel performance simulations involve the modeling of complex physical phenomena, ranging from fission gas release to fuel swelling and other temperature-induced effects. For light-water reactors (LWRs), swelling of the fuel and the pressure it imposes on the clad when they come into contact causes permanent clad deformation. Accurately characterizing the fuel-cladding interaction, which involves multiple physics, is essential to accurately simulate the fuel/cladding system. Thermomechanical modeling of this problem using a variationally consistent enforcement (e.g., a mortar approach) has been shown to improve the quality of results and facilitate convergence. Here, we present a general multiphysics computational framework for solving nuclear fuel problems using a mortar approach in BISON, a nuclear fuel performance code. In this study analyses show that using the mortar approach, which enables variationally consistent constraint enforcement, improves the quality of results as compared to the more commonly used node-on-face enforcement for representative LWR nuclear fuel simulations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

An InP/Si heterojunction photodiode fabricated by self-aligned corrugated epitaxial lateral overgrowth

An n-InP/p-Si heterojunction photodiode fabricated by corrugated epitaxial lateral overgrowth (CELOG) method is presented. N-InP/p-Si heterojunction has been achieved from a suitable pattern containing circular shaped openings in a triangular lattice on the InP seed layer on p-Si substrate and subsequent CELOG of completely coalesced n-InP. To avoid current path through the seed layer in the final photodiode, semi-insulating InP:Fe was grown with adequate thickness prior to n-InP growth in a low pressure hydride vapor phase epitaxy reactor. The n-InP/p-Si heterointerface was analyzed by scanning electron microscopy and Raman spectroscopy. Room temperature cross-sectional photoluminescence (PL) mapping illustrates the defect reduction effect in InP grown on Si by CELOG method. The InP PL intensity measured above the InP/Si heterojunction is comparable to that of InP grown on a native planar substrate indicating low interface defect density of CELOG InP despite of 8% lattice mismatch with Si. The processed n-InP/p-Si heterojunction photodiodes show diode characteristics from the current-voltage (I-V) measurements with a dark current density of 0.324 mA/cm{sup 2} at a reverse voltage of −1 V. Under the illumination of AM1.5 conditions, the InP/Si heterojunction photodiode exhibited photovoltaic effect with an open circuit voltage of 180 mV, a short circuit current density of 1.89 mA/cm{sup 2}, an external quantum efficiency of 4.3%, and an internal quantum efficiency of 6.4%. This demonstration of epitaxially grown InP/Si heterojunction photodiode will open the door for low cost and high efficiency solar cells and photonic integration of III-Vs on silicon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Compatibility Of U 3 Si 2 Fuel With Zr, FeCrAl and SiC/SiC Based Cladding

U 3 Si 2 fuel with FeCrAl or SiC/SiC composite cladding is being considered as an advanced concept and accident tolerant fuel (ATF) system for light water reactors. Understanding their chemical compatibility under operational and accident conditions is fundamental to predicting behavior and fuel qualification. In the present work, experimental determination of interactions and thermodynamic and first principle calculation methods were employed to assess U 3 Si 2 compatibility with novel cladding of FeCrAl-alloys and SiC composites, and were contrasted with compatibility with Zircaloy-4. Diffusion-couple experiments were performed to simulate fuelcladding conditions and the samples were subjected to characterization by scanning electron microscopy and x-ray diffraction. Thermodynamic calculations, based in part on newly determined thermodynamic properties, were used to predict the equilibrium state of the studied systems and to interpret experimental results. First principles calculations using density functional theory were employed to obtain incorporation energies for carbon, iron and uranium in U 3 Si 2 , α- Fe, and SiC structures. Together, the experimental and modeling results have allowed evaluation of the nature of interactions in the fuel-cladding systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multilevel Monte Carlo methods for the Grad-Shafranov free boundary problem

The equilibrium configuration of a plasma in an axially symmetric reactor is described mathematically by a free boundary problem associated with the celebrated Grad-Shafranov equation. The presence of uncertainty in the model parameters introduces the need to quantify the variability in the predictions. This is often done by computing a large number of model solutions on a computational grid for an ensemble of parameter values and then obtaining estimates for the statistical properties of solutions. In this study, we explore the savings that can be obtained using multilevel Monte Carlo methods, which reduce costs by performing the bulk of the computations on a sequence of spatial grids that are coarser than the one that would typically be used for a simple Monte Carlo simulation. We examine this approach using both a set of uniformly refined grids and a set of adaptively refined grids guided by a discrete error estimator. Numerical experiments show that multilevel methods dramatically reduce the cost of simulation, with cost reductions typically on the order of 60 or more and possibly as large as 200. Furthermore, adaptive griding results in more accurate computation of geometric quantities such as x-points associated with the model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Integrated bioprocess for conversion of gaseous substrates to liquids

In the quest for inexpensive feedstocks for the cost-effective production of liquid fuels, we have examined gaseous substrates that could be made available at low cost and sufficiently large scale for industrial fuel production. In this work, we introduce a new bioconversion scheme that effectively converts syngas, generated from gasification of coal, natural gas, or biomass, into lipids that can be used for biodiesel production. We present an integrated conversion method comprising a two-stage system. In the first stage, an anaerobic bioreactor converts mixtures of gases of CO 2 and CO or H 2 to acetic acid, using the anaerobic acetogen Moorella thermoacetica . The acetic acid product is fed as a substrate to a second bioreactor, where it is converted aerobically into lipids by an engineered oleaginous yeast, Yarrowia lipolytica . We first describe the process carried out in each reactor and then present an integrated system that produces microbial oil, using synthesis gas as input. The integrated continuous bench-scale reactor system produced 18 g/L of C16-C18 triacylglycerides directly from synthesis gas, with an overall productivity of 0.19 g•L -1 •h -1 and a lipid content of 36%. Although suboptimal relative to the performance of the individual reactor components, the presented integrated system demonstrates the feasibility of substantial net fixation of carbon dioxide and conversion of gaseous feedstocks to lipids for biodiesel production. The system can be further optimized to approach the performance of its individual units so that it can be used for the economical conversion of waste gases from steel mills to valuable liquid fuels for transportation.

09 BIOMASS FUELS↗
DOE OSTI2021

Thermochemical Modeling in Molten Fluoride Salts for Radionuclide Speciation

An important aspect of the licensing process for nuclear reactors is providing a reasonable assurance of safety to the general public. This includes modeling potential radionuclide releases from the reactor during normal operations and accident scenarios, which is known as the reactor’s source term. A new class of advanced (non-LWR) reactors are being developed which use molten salts as the coolant fluid. Because the molten salt coolant represents a credited barrier for radionuclide transport between the fuel and the environment, a necessary aspect of mechanistic source term (MST) analysis for the KP-FHR is modeling the thermochemistry of molten salts. Provided here is a review of the theory of the thermodynamic principles governing multicomponent phase equilibria, the background of molten salt thermochemistry research, and a summary of the thermochemical data relevant to the KP-FHR coolant salt, Li 2 BeF 4 , commonly referred to as “FLiBe”. A review of literature is followed by a brief introduction to methods that can be used to model the thermochemical behavior of molten salt mixtures. The methodology outlined is based on the use of a commercial thermodynamic modeling software called FactSage, which is one of only a few available softwares based on the modified quasichemical model(MQM), which is the recommended solution model for molten salts.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Controlled nitric oxide production via O( 1 D) + N 2 O reactions for use in oxidation flow reactor studies

Oxidation flow reactors that use low-pressure mercury lamps to produce hydroxyl (OH) radicals are an emerging technique for studying the oxidative aging of organic aerosols. Here, ozone (O 3 ) is photolyzed at 254 nm to produce O( 1 D) radicals, which react with water vapor to produce OH. However, the need to use parts-per-million levels of O 3 hinders the ability of oxidation flow reactors to simulate NO x -dependent secondary organic aerosol (SOA) formation pathways. Simple addition of nitric oxide (NO) results in fast conversion of NO x (NO + NO 2 ) to nitric acid (HNO 3 ), making it impossible to sustain NO x at levels that are sufficient to compete with hydroperoxy (HO 2 ) radicals as a sink for organic peroxy (RO 2 ) radicals. We developed a new method that is well suited to the characterization of NO x -dependent SOA formation pathways in oxidation flow reactors. NO and NO 2 are produced via the reaction O( 1 D) + N 2 O → 2NO, followed by the reaction NO + O 3 → NO 2 + O 2 . Laboratory measurements coupled with photochemical model simulations suggest that O( 1 D) + N 2 O reactions can be used to systematically vary the relative branching ratio of RO 2 + NO reactions relative to RO 2 + HO 2 and/or RO 2 + RO 2 reactions over a range of conditions relevant to atmospheric SOA formation. We demonstrate proof of concept using high-resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS) measurements with nitrate (NO 3 − ) reagent ion to detect gas-phase oxidation products of isoprene and α -pinene previously observed in NO x -influenced environments and in laboratory chamber experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Multicomponent diffusion in molten salt LiF-BeF{sub 2}: Dynamical correlations and Maxwell–Stefan diffusivities

Applying Green–Kubo formalism and equilibrium molecular dynamics (MD) simulations, we have studied the dynamic correlation, Onsager coeeficients and Maxwell–Stefan (MS) Diffusivities of molten salt LiF-BeF{sub 2}, which is used as coolant in high temperature reactor. All the diffusive flux correlations show back-scattering or cage dynamics which becomes pronouced at higher temperature. Although the MS diffusivities are expected to depend very lightly on the composition due to decoupling of thermodynamic factor, the diffusivity Đ{sub Li-F} and Đ{sub Be-F} decreases sharply for higher concentration of LiF and BeF{sub 2} respectively. Interestingly, all three MS diffusivities have highest magnitude for eutectic mixture at 1000K (except Đ{sub Be-F} at lower LiF mole fraction) which is desirable from coolant point of view. Although the diffusivity for positive-positive ion pair is negative it is not in violation of the second law of thermodynamics as it satisfies the non-negative entropic constraints.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗