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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗
DOE OSTI2022

Dancoff-based Wigner-Seitz approximation for the subgroup resonance self-shielding in the VERA neutronic simulator MPACT

The MPACT neutronics module of the Virtual Environment for Reactor Analysis (VERA) has used the subgroup method for resonance self-shielding calculation, for which two-dimensional (2D) fixed-source transport calculations are performed using the method of characteristics for resonance energy groups. When considering thermal feedbacks, the subgroup calculation must be performed at each outer iteration. Therefore, the computing time for cross section processing is a significant burden for computational efficiency. The Dancoff-based Wigner-Seitz approximation (DWA) capability has been implemented into MPACT in conjunction with the subgroup method, which has been used in SCALE/XSProc since SCALE version 6.0 and has recently been called an equivalent Dancoff-factor cell (EDC) method. The issue of relatively large reactivity bias in DWA for the gadolinia rods was resolved by introducing multiple Dancoff factors. Benchmark results for the VERA pressurized and boiling water reactor benchmark suites show that the DWA capability would significantly enhance computational efficiency with comparable accuracy. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Climatic effects of irrigation over the Huang-Huai-Hai Plain in China simulated by the weather research and forecasting model: Simulated Irrigation Effects in China

In this study, we apply the Weather Research and Forecasting model coupled with an operational-like irrigation scheme to investigate the climatic effects of irrigation over the Huang-Huai-Hai plain (3HP) in China. Multiple numerical experiments with irrigation off/on during spring, summer and both spring and summer are conducted, respectively. Our results show that the warm bias in surface temperature and dry bias in soil moisture are reduced over the 3HP region during growing seasons when irrigation is turned on in the model. Air temperature during non-growing seasons is also affected by irrigation due to the persistent effects of soil moisture on land-air energy exchanges and ground heat storage. Irrigation can induce a cooler planetary boundary layer (PBL) during growing seasons, causing a wetter PBL with more low-level clouds during spring but relatively dryer PBL in summer. Further analyses indicate that the dryer summer is highly related to the changes in the East Asian summer monsoon (EASM) circulation that is modified by irrigation effect. Spring irrigation may induce a decreased land-ocean thermal contrast, leading to a possible weaker EASM. Summer irrigation, however, evidently cools the atmosphere column and forces a southward shift of the upper-level jet, which results in more precipitation in Yangtze River basin but less over southern and northern China during summer.

3HP↗
DOE OSTI2021

First Principles Simulations of Electrified Interfaces in Electrochemistry

This chapter discusses some of the recent advances made in the first principles modeling of electrochemical catalysts. It also discusses the key development, namely the ability to explicitly treat the effects of surface electrification due to electrochemical processes and applied voltages in a computationally efficient manner. The chapter introduces the thermodynamics and statistical mechanics of electrified metal-solution interfaces. It then discusses the structure of the electrode-electrolyte interface and the effects of applied voltages, followed by an overview of the first-principles model and a motivating example. The chapter also provides a brief summary of classical thermodynamics and describes the basics of thermodynamic detour. It considers the thermodynamics of macroscopic systems and introduces several useful fundamental relations. Here, the chapter also considers a system to exist in a certain macrostate, which is a particular thermodynamic state specified by a set of fixed properties such as constant particle number, constant volume, and constant temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Computational simulation of vibrationally resolved spectra for spin‐forbidden transitions

Abstract In this computational study, we illustrate a method for computing phosphorescence and circularly polarized phosphorescence spectra of molecular systems, which takes into account vibronic effects including both Franck‐Condon and Herzberg‐Teller contributions. The singlet and triplet states involved in the phosphorescent emission are described within the harmonic approximation, and the method fully takes mode‐mixing effects into account when evaluating Franck‐Condon integrals. Spin‐orbit couplings, which are responsible for these otherwise forbidden phenomena, are accounted for by means of a relativistic two‐component time‐dependent density functional theory method. The model is applied to two types of chiral systems: camphorquinone, a rigid organic system that allows for an extensive benchmark, and some members of a class of iridium complexes. The merits and shortcomings of the methods are discussed, and some perspectives for future developments are offered.

Egidi, Franco↗
DOE OSTI2017

Atomistic Simulation of Interstitial Dislocation Loop Evolution under Applied Stresses in BCC Iron

Evolution of an interstitial 1/2⟨111⟩ dislocation loop under tensile, shear, and torsion stresses is studied with molecular statics method. Under a tensile stress, the dependence of ultimate tensile strength on size of loop is calculated. The formation of small shear loops around the initial prismatic loop is confirmed as an intermediate state to form the final dislocation network. Under a shear stress, the rotation of a loop is observed not only by a change of the habit plane but also through a transformation between a shear and a prismatic loop. Under torsion, a perfect BCC crystal may undergo a BCC to FCC or BCC to HCP transformation. The present work indicates that a 1/2⟨111⟩ loop can delay these transformations, resulting in the formation of micro-crack on the surface.

dislocation loop↗
DOE OSTI2021

Challenges in simulating economic effects of climate change on global agricultural markets

Abstract Many approaches have been used to investigate climate change impacts on agriculture. However, several caveats remain in this field: (i) analyses focus only on a few major crops, (ii) large differences in yield impacts are observed between projections from site-based crops models and Global Gridded Crop Models (GGCMs), (iii) climate change impacts on livestock are rarely quantified, and (iv) several causal relations among biophysical, environmental, and socioeconomic aspects are usually not taken into account. We investigate how assumptions about these four aspects affect agricultural markets, food supply, consumer well-being, and land use at global level by deploying a large-scale socioeconomic model of the global economy with detailed representation of the agricultural sector. We find global welfare impacts several times larger when climate impacts all crops and all livestock compared to a scenario with impacts limited to major crops. At the regional level, food budget can decrease by 10 to 25% in developing countries, challenging food security. The role of land area expansion as a major source of adaptation is highlighted. Climate impacts on crop yields from site-based process crop models generate more challenging socioeconomic outcomes than those from GGCMs. We conclude that the agricultural research community should expand efforts to estimate climate impacts on many more crops and livestock. Also, careful comparison of the GGCMs and traditional site-based process crop models is needed to understand their major implications for agricultural and food markets.

Gurgel, Angelo C. (ORCID:0000000183319508)↗
DOE OSTI2022

The Simulation and Design of an On-Chip Superconducting Millimetre Filter-Bank Spectrometer

Abstract Superconducting on-chip filter banks provide a scalable, space saving solution to create imaging spectrometers at millimetre and submillimetre wavelengths. We present an easy to realise, lithographed superconducting filter design with a high tolerance to fabrication error. Using a capacitively coupled $$\lambda /2$$ λ / 2 microstrip resonator to define a narrow ( $$\lambda /\Delta \lambda = 300$$ λ / Δ λ = 300 ) spectral pass band, the filtered output of a given spectrometer channel directly connects to a lumped-element kinetic inductance detector. We show the tolerance analysis of our design, demonstrating $$<11\%$$ < 11 % change in filter quality factor to any one realistic fabrication error and a full filter-bank efficiency forecast to be 50% after accounting for fabrication errors and dielectric loss tangent.

Robson, G. (ORCID:0000000315279326)↗