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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Comparison of Homogeneous and Heterogeneous Uranium Metal-Water Systems using Calculated and Experimental Critical Data

Heterogeneous effects of fissile units latticed in water has been documented in several forms in commonly referenced handbooks and guides. Many of these documents provide guidance for when heterogeneous systems are more reactive than their homogenous counterparts if controlling fissile mass or volume. This information provides insight into when heterogeneity should be considered for conservatism, however this information is not always displayed in a manner that is comparable to commonly referenced data, such as critical curves based on spherical systems. This paper aims to provide a juxtaposition of homogenous and heterogeneous uranium metal-water systems using both experimental and calculated critical data displayed in the format of commonly referenced critical curves. This format allows for easy comparison between the two systems against parameters that are often considered for single unit analysis such as: uranium density, fissile mass, system volume, and total system mass (fissile mass plus moderator mass). Calculated critical spherical systems provide an equal comparison between latticed geometry types as the latticed array can be physically cut off or restricted in the same manner in each series of models, which is not true for experimental values. Additionally, enrichment of the latticed units can be made uniform in the calculated systems, which is difficult to achieve when referencing experimental data of varying latticed geometries. A comparison of calculated critical values and available experimental values is provided to show how these parameters can impact the critical spherical system result.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sensitivity Coefficients Calculated for the Prompt Neutron Decay Constant at or Near Delayed Critical [Abstract]

Experimenters at Los Alamos National Laboratory (LANL) measure the prompt neutron decay constant for many experiments at the National Criticality Experiments Research Center (NCERC) to infer reactivity and the effective neutron multiplication factor. These quantities are very important for nuclear criticality safety and validating nuclear data. Uncertainty in measures of criticality of an experimental configuration can be determined prior to physically performing the experiment by applying first order perturbation theory to Monte Carlo codes, such as MCNP®. The first order perturbation theory produces first derivatives of some nuclear parameter to nuclear data (e.g., cross section data). This first derivative is commonly referred to as a sensitivity coefficient. Currently, the MCNP® software has the capability of computing effective neutron multiplication factor sensitivity coefficients to cross section data. This work builds off of this MCNP® capability and the first order perturbation theory to provide a method of calculating sensitivity coefficients for the prompt neutron decay constant at or near delayed critical to cross section data. The prompt neutron decay constant sensitivity coefficient calculated in this work does not depend on any modification of the MCNP® source code. Prompt neutron decay constant sensitivity coefficient calculations can be used to infer reactivity and effective neutron multiplication factor sensitivity coefficient values as well. By investigating the trends of prompt neutron decay constant sensitivity coefficients for nuclide-reaction pairs across energy spectra, experiments can be designed to maximize or minimize the uncertainty in the prompt neutron decay constant in a particular energy region, which can lead to further optimization studies. Prompt neutron decay constant sensitivity coefficients will be calculated for the Jezebel benchmark. Subsequently, these sensitivity coefficients will be used in a data assimilation process to determine if there is or are optimal experiments that can be performed to provide insight into adjustments of uncertain/inaccurate cross section data. Specifically, the effect of the prompt neutron decay constant sensitivity coefficients on the nuclear data-induced uncertainty in the effective neutron multiplication factor will be examined

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Online Calculator to Evaluate the Impact of Airtightness on Residential Building Energy Consumption and Moisture Transfer

Energy consumption in residential buildings is primarily driven by space conditioning applications. Space heating and cooling, on average, consume approximately 50% of the energy in the residential buildings in the U.S. The primary energy use due to infiltration is more than 2.8 Quads, which is 29% of primary energy consumption attributable to fenestration and building envelope components in residential buildings in US in 2010. There are advanced air barrier technologies and construction practices to reduce air leakage in buildings, which are currently available in the market. However, the lack of adequate information on their impact on energy consumption and the durability of buildings has caused the slow adoption of these technologies and methods. In the past, the authors developed an online calculator that estimates the potential energy and cost savings in major U.S., Canadian and Chinese cities from improvement in airtightness in commercial buildings. In 2018–2019, the calculator was expanded to add moisture transfer calculations, given that air leakage through the building envelope can have a significant impact on moisture transfer. The calculator is again being expanded by adding residential and additional commercial building data. In this paper, we present the impact of airtightness in residential buildings on energy consumption and moisture transfer. The study includes the analysis of airtightness in 52 major cities in the U.S. and five cities in Canada on a residential building that includes a crawlspace and has a gas furnace.

Kunwar, Niraj↗
DOE OSTI2022

Investigation of the impact of difference between FRENDY and NJOY2016 on neutronics calculations

A nuclear data library is used as a starting input for all subsequent neutronics calculations. NJOY has been used worldwide as a nuclear data processing code to create cross section libraries for a long time. For the verification of NJOY method and for providing an alternative nuclear data processing tool, JAEA has been developed the new nuclear library processing code FRENDY. In this paper, nuclear calculations were performed using the ACE files and the multigroup libraries created by both FRENDY and NJOY, and the impacts on the neutronics characteristics due to nuclear data processing were investigated using those libraries. MCNP was used to compare the ACE files by calculating many benchmark problems including ICSBEP and it was confirmed that the k-eff values generally agree with each other within the range of statistical errors. The multigroup cross sections are verified by the BWR design codes LANCR/AETNA through calculation of a commercial BWR5 equilibrium core loaded with 9*9 fuels. It was confirmed that fuel assembly and core characteristics are consistent with each other. From the above investigations, it was confirmed that FRENDY can provide comparable continuous/multi-group neutron cross sections with NJOY. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Comparative critical mass calculations for NNL and ENDF/B-VIII.0 - Zirconium hydride thermal neutron scattering laws

Zirconium hydride (ZrH{sub x}) is a moderator material for TRIGA reactors and historical space reactor systems, such as SNAP-10A. Thermal neutron scattering laws (TSL) for two phases of this material, δ and ε, have been previously evaluated by Naval Nuclear Laboratory (NNL) and submitted to the National Nuclear Data Center (NNDC) for inclusion in the US national ENDF/B-VIII.1 nuclear data library. In contrast to the current ENDF/B-VIII.0 TSL evaluations, which consider only a single phase, the new evaluations are derived from separate ab initio calculations for both phases and include coherent elastic effects of the zirconium sublattice. To estimate the impact of these changes to the TSL evaluation of this material, comparative critical mass calculations were performed with MC21 for homogenous mixtures of high-enriched uranium (HEU) and ZrH{sub x} in bare and water reflected sphere configurations. These calculations yield an impact on the estimated critical mass as a function of {sup 235}U loading density with maximum differences as large as 1% - 5% for over-moderated thermal spectrum systems. Consequently, the NNL TSL evaluations are anticipated to have a small impact on criticality calculations of thermal reactor systems regardless of the material phase. Nevertheless, characteristic differences exist in the predicted thermal spectra as function of energy for the two sets of TSL evaluations, which are attributed to difference in the underlying phonon density of states of hydrogen bound in ZrH{sub x}. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Application of Monte Carlo code SHIFT for MSBR dose rate calculations

This paper presents a study that applied the Monte Carlo code SHIFT to calculate the radiological environment within a detailed Molten Salt Breeder Reactor (MSBR) model. It represents one of the first applications of the SHIFT code in stand-alone simulations for non-light water reactors to help demonstrate the code's potential uses in the design, licensing, and operation of advanced reactors. The radiological conditions of the MSBR were modeled when the reactor is at two different operation modes: normal full power and a drained state. The Forward Weighted-Consistent Adjoint Driven Importance Sampling (FW-CADIS) hybrid method in SHIFT was applied successfully to calculate the ex-core neutron and gamma dose rates for the MSBR at full power. Neutron and gamma dose rates within the drain cell were also calculated for the MSBR at the drained state by integrating the source terms obtained from an ORIGEN-S depletion calculation into the SHIFT simulation. The results indicate that in the drained state, the delayed gammas from the depleted fuel salt are the main contributors to the dose rates. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Baseline CGMF Calculations for Pu Isotopes

Updates were made to CGMF to run neutron-induced fission calculations on Pu isotopes of A =238, 239, 240, 241, and 242 (the release version of CGMF can calculate 239,241 Pu(n,f) and 238,240,242 Pu(sf) only). Here, we show the baseline calculations from CGMF for these neutron-induced fission reactions, including updates made for total kinetic energy systematics and fission barriers fit to be more consistent with the neutron-induced fission cross section.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

The effects of bias, drift, and trends in calculating anomalies for evaluating skill of seasonal-to-decadal initialized climate predictions

In initialized seasonal to decadal (S2D) predictions, model hindcasts rapidly drift away from the initial observed state and converge toward a preferred state characterized by systematic error, or bias. Bias and drift are among the greatest challenges facing initialized prediction today. Differences in trends between initial states and drifted states, combined with bias and drift, introduce complexities in calculating anomalies to assess skill of initialized predictions. We examine several methods of calculating anomalies using the Decadal Prediction Large Ensemble (DPLE) using the Community Earth System Model (CESM) initialized hindcasts and focus on Pacific and Atlantic SSTs to illustrate issues with anomaly calculations. Three methods of computing anomalies, one as differences from a long term model climatology, another as bias-adjusted differences from the previous 15 year average from observations, and a third as differences from the previous 15 year average from the model, are contrasted and each is shown to have limitations. For the first, trends in bias and drift introduce higher skill estimates earlier and later in the hindcast period due to the trends that contribute to skill. For the second, higher skill can be introduced in situations where low frequency variability in the observations is large compared to the hindcasts on timescales greater than 15 years, while lower skill can result if the predicted signal is small and the bias-correction itself produces a transition of SST anomalies to the opposite sign of those that are observed. The third method has somewhat lower skill compared to each of the others, but has less difficulties with not only the long term trends in the model climatology, but also with the unrealistic situational skill from using observations as a reference. However, the first 15 years of the hindcast period cannot be evaluated due to having to wait to accumulate the previous 15 year model climatology before the method can be applied. Here, the IPO transition in the 2014–2016 time frame from negative to positive (predicted by Meehl et al. in in Nat Commun, 10.1038/NCOMMS11718, 2016) did indeed verify using all three methods, though each provides somewhat different skill values as a result of the respective limitations. There is no clear best method, as all are roughly comparable, and each has its own set of limitations and caveats. However, all three methods show generally higher overall skill in the AMO region compared to the IPO region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

An improved method for direct incident solar radiation calculation from hourly solar insolation data in building energy simulation

Solar radiation considerably influences the energy consumption of buildings and the power production of building integrated photovoltaic (BIPV) systems. Hourly solar insolation (Wh/m 2 ), represented as the amount of solar irradiance collected on the ground during a 1-h period, is the most common solar radiation data available and widely used in weather files applied in building energy modeling programs (BEMPs). Because the solar beam and position vary over time, the use of hourly insolation data as the input might result in errors in the estimation of the direct incident solar radiation on a particular surface. In this study, methods used in BEMPs for direct incident solar radiation calculations are first analyzed, and an improved method adopting a new algorithm for estimating the solar irradiance is proposed. Furthermore, the algorithm assumes that the solar irradiance changes linearly within a 1-h period and can be estimated based on the solar irradiance at the half clock and slope. The collected direct normal solar irradiance data of 2016 from eight solar radiation stations in China were used to demonstrate the proposed method and evaluate its performance by comparing the results with those from three conventional methods used in BEMPs along with the ground truth measurements. In addition, in this study, factors affecting the accuracy of the calculation results are explored. The results of the estimated direct incident solar radiation show that the proposed method achieves the best accuracy, followed by the methods used in DOE-2, EnergyPlus, and DeST. The proposed method guarantees that the hourly direct solar insolation will remain the same and reflects the variation in the direct solar irradiance across a 1-h time frame. The proposed method can be adopted in BEMPs to improve the accuracy of the solar radiation calculation, thereby improving the accuracy of the simulated building performance and the BIPV production.

14 SOLAR ENERGY↗
DOE OSTI2021

First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

Exceptional properties of high entropy alloys (HEAs) are attributed to the disordered random solid solution of multiple alloying elements. Despite numerous studies, the fundamental understanding at the electronic and atomic levels is still missing. We report a comparative study of four fcc HEAs of NiFeCoCr and NiFeCoCrX (X = Mn, Cu, or Pd) based on ab initio calculations using large supercells with 500 atoms in equal composition. After fully optimizing their structures using the VASP package, their electronic structure, interatomic bonding, partial charge distribution, and mechanical properties are calculated and compared, revealing the intricate interdependence among them. A novel parameter based on the quantum mechanical metric for internal cohesion, the total bond order density (TBOD), is used to interpret the calculated properties. The highest TBOD is found in Cantor alloy NiFeCoCrMn but lower in NiFeCoCrPd. The atomic radii vary depending on their local chemical environment. The resulting lattice distortions is validated experimentally in NiFeCoCrMn and NiFeCoCrPd. Moreover, modeling of Cu and Pd clustering in the supercell shows they have lower total energy in agreement with the observation of Cu-enhanced nano-participates in NiFeCoCrCu and Pd-induced concentration wave in NiFeCoCrPd HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations

Conjugated polymers offer unprecedented chemical tunability for modulating energy transfer in a multitude of infrared light applications. In this work, we use a combination of time-resolved spectroscopic experiments and nonadiabatic molecular dynamics calculations to probe the photochemistry and nonradiative transitions in a recently synthesized narrow bandgap donor–acceptor conjugated polymer based on alternating cyclopentadithiophene and electronegative benzothiadiazole heterocycles. Using large-scale semi-empirical nonadiabatic molecular dynamics, which can treat a large 260-atom hexamer, we calculate an S 5 → S 1 lifetime of 34.75 fs, which is consistent with our time-resolved spectroscopic data. Our simulations suggest that vibronic motions of the central carbons in the cyclopentadithiophene functional groups are predominantly involved in the nonradiative transitions, and the excitation becomes more localized on a monomer fragment over time. The combined use of time-resolved experiments and nonadiabatic molecular dynamics calculations in this work provides mechanistic insight into chemical functionalities that can be tuned to enhance energy transfer in other prospective low-bandgap polymer materials.

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

Elucidating Biomass-Derived Pyrolytic Lignin Structures from Demethylation Reactions through Density Functional Theory Calculations

Pyrolytic lignin is a fraction of pyrolysis oil that contains a wide range of phenolic compounds that can be used as intermediates to produce fuels and chemicals. However, the characteristics of the raw lignin structure make it difficult to establish a pyrolysis mechanism and determine pyrolytic lignin structures. Herein this study proposes dimer, trimer, and tetramer structures based on their relative thermodynamic stability for a hardwood lignin model in pyrolysis. Different configurations of oligomers were evaluated by varying the positions of the guaiacyl (G) and syringyl (S) units and the bonds βO4 and β5 in the hardwood model lignin through electronic structure calculations. The homolytic cleavage of βO4 bonds is assumed to occur and generate two free radical fragments. These can stabilize by taking hydrogen radicals that may be in solution during the intermediate liquid (pathway 1) formation before the thermal ejection. An alternative pathway (pathway 2) could occur when the radicals use intramolecular hydrogen, turning themselves into stable products. Subsequently, a demethylation reaction can take place, thus generating a methane molecule and new oligomeric lignin-derived molecules. The most probable resulting structures were studied. We used FTIR and NMR spectra of selected model compounds to evaluate our calculation approach. Thermophysical properties were calculated using group contribution methods. The results give insights into the lignin oligomer structures and how these molecules are formed. They also provide helpful information for the design of pyrolysis oil separation and upgrading equipment.

09 BIOMASS FUELS↗
DOE OSTI2022

GPU Acceleration of Large-Scale Full-Frequency GW Calculations

Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at scale on the latest leadership high-performance computing systems it is possible to extend the scope of GW calculations. Here, we present a GPU acceleration study of the full-frequency GW method as implemented in the WEST code. Excellent performance is achieved through the use of (i) optimized GPU libraries, e.g., cuFFT and cuBLAS, (ii) a hierarchical parallelization strategy that minimizes CPU-CPU, CPU-GPU, and GPU-GPU data transfer operations, (iii) nonblocking MPI communications that overlap with GPU computations, and (iv) mixed precision in selected portions of the code. A series of performance benchmarks has been carried out on leadership high-performance computing systems, showing a substantial speedup of the GPU-accelerated version of WEST with respect to its CPU version. Good strong and weak scaling is demonstrated using up to 25 920 GPUs. Finally, we showcase the capability of the GPU version of WEST for large-scale, full-frequency GW calculations of realistic systems, e.g., a nanostructure, an interface, and a defect, comprising up to 10 368 valence electrons.

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

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets are shown to have similar accuracy to the pcS-n series when n ≥ 1 and can slightly reduce computational costs. We identify two different LDBS partition schemes that perform very effectively for density functional calculations. Here, we select a large subset of the recent NS372 database containing 290 H, C, N, and O shielding values evaluated by reference methods on 106 molecules to carefully assess methods of the high, medium, and low computational costs to make practical recommendations. Our assessment covers conventional electronic structure methods (density functional theory and wave function) with global basis calculations, as well as their use in one of the satisfactory LDBS approaches, and a range of composite approaches, also with and without LDBS. Altogether 99 methods are evaluated. On this basis, we recommend different methods to reach three different levels of accuracy and time requirements across the four nuclei considered.

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

Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

Electronic couplings in intermolecular electron and energy transfer processes calculated by six different existing computational techniques are compared to nonorthogonal configuration interaction for fragments (NOCI-F) results. The paper addresses the calculation of the electronic coupling in diketopyrrolopyrol, tetracene, 5,5'-difluoroindigo, and benzene–Cl for hole and electron transport, as well as the local exciton and singlet fission coupling. NOCI-F provides a rigorous computational scheme to calculate these couplings, but its computational cost is rather elevated. The here-considered ab initio Frenkel–Davydov (AIFD), Dimer projection (DIPRO), transition dipole moment coupling, Michl–Smith, effective Hamiltonian, and Mulliken–Hush approaches are computationally less demanding, and the comparison with the NOCI-F results shows that the NOCI-F results in the couplings for hole and electron transport are rather accurately predicted by the more approximate schemes but that the NOCI-F exciton transfer and singlet fission couplings are more difficult to reproduce.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species

Coupled cluster singles and doubles with perturbative triples [CCSD(T)] and single determinant fixed-node diffusion Monte Carlo (SD-DMC) have emerged as two of the most useful methods for providing benchmark reaction and interaction energies of chemical systems without strong static correlation. The errors in DMC energies are dominated by an inexact description of the nodal surfaces for electron exchange. One of the main approaches to addressing the fixed-node error is to use multideterminant (MD) trial wave functions. We consider here the energy differences between pairs of related molecules with aromatic and quinoidal structures as well as between quinoidal isomers. Quinoidal systems tend to have some diradical character, leading one to anticipate that SD-DMC calculations may face challenges in accurately describing their energetics. The MD trial wave functions were generated from the complete active space calculations. A comparison is made with the predictions of well-converged CCSD(T) calculations.

basis sets↗
DOE OSTI2021

An investigation of high entropy alloy conductivity using first-principles calculations

The Kubo–Greenwood equation, in combination with the first-principles Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy Al x CoCrFeNi as a function of x. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaV x W. Furthermore, the calculated resistivity trends are also explained using theoretical arguments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence

Alchemical free energy calculations via molecular dynamics have been applied to obtain thermodynamic properties related to solid–liquid equilibrium conditions, such as melting points. In recent years, the pseudo-supercritical path (PSCP) method has proved to be an important approach to melting point prediction due to its flexibility and applicability. In the present work, we propose improvements to the PSCP alchemical cycle to make it more compact and efficient through a concerted evaluation of different potential energies. The multistate Bennett acceptance ratio (MBAR) estimator was applied at all stages of the new cycle to provide greater accuracy and uniformity, which is essential concerning uncertainty calculations. In particular, for the multistate expansion stage from solid to liquid, we employed the MBAR estimator with a reduced energy function that allows affine transformations of coordinates. Free energy and mean derivative profiles were calculated at different cycle stages for argon, triazole, propenal, and the ionic liquid 1-ethyl-3-methyl-imidazolium hexafluorophosphate. Comparisons showed a better performance of the proposed method than the original PSCP cycle for systems with higher complexity, especially the ionic liquid. Furthermore, a detailed study of the expansion stage revealed that remapping the centers of mass of the molecules or ions is preferable to remapping the coordinates of each atom, yielding better overlap between adjacent states and improving the accuracy of the methodology.

25 ENERGY STORAGE↗