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DOE OSTI2024

Near-global summer circulation response to the spring surface temperature anomaly in Tibetan Plateau –– the GEWEX/LS4P first phase experiment

Subseasonal to seasonal (S2S) prediction of droughts and floods is one of the major challenges of weather and climate prediction. Recent studies suggest that the springtime land surface temperature/subsurface temperature (LST/SUBT) over the Tibetan Plateau (TP) can be a new source of S2S predictability. The project “Impact of Initialized Land Surface Temperature and Snowpack on Subseasonal to Seasonal Prediction (LS4P)” was initiated to study the impact of springtime LST/SUBT anomalies over high mountain areas on summertime precipitation predictions. The present work explores the simulated global scale response of the atmospheric circulation to the springtime TP land surface cooling by 16 current state-of-the-art Earth System Models (ESMs) participating in the LS4P Phase I (LS4P-I) experiment. The LS4P-I results show, for the first time, that springtime TP surface anomalies can modulate a persistent quasi-barotropic Tibetan Plateau-Rocky Mountain Circumglobal (TRC) wave train from the TP via the northeast Asia and Bering Strait to the western part of the North America, along with the springtime westerly jet from TP across the whole North Pacific basin. The TRC wave train modulated by the TP thermal anomaly play a critical role on the early summer surface air temperature and precipitation anomalies in the regions along the wave train, especially over the northwest North America and the southern Great Plains. The participant models that fail in capturing the TRC wave train greatly under-predict climate anomalies in reference to observations and the successful models. These results suggest that the TP LST/SUBT anomaly via the TRC wave train is the first order source of the S2S variability in the regions mentioned. Furthermore, the TP surface temperature anomaly can influence the Southern Hemispheric circulation by generating cross-equator wave trains. However, the simulated propagation pathways from the TP into the Southern Hemisphere show large inter-model differences. More dynamical understanding of the TRC wave train as well as its cross-equator propagation into the Southern Hemisphere will be explored in the newly launched LS4P phase II experiment.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Forest Structural Complexity and Biomass Predict First-Year Carbon Cycling Responses to Disturbance

The pre-disturbance vegetation characteristics that predict carbon (C) cycling responses to disturbance are not well known. To address this gap, we initiated the Forest Resilience Threshold Experiment, a manipulative study in which more than 3600 trees were stem girdled to achieve replicated factorial combinations of four levels (control, 45, 65, and 85% gross defoliation) of disturbance severity and two disturbance types (targeting upper or lower canopy strata). Applying a standardized stability framework in which initial C cycling resistance to disturbance was calculated as the first-year natural log response ratio of disturbance and control treatments, we investigated to what extent pre-disturbance levels of species diversity, aboveground woody biomass, leaf area index, and canopy rugosity—a measure of structural complexity—predict the initial responses of subcanopy light-saturated leaf CO 2 assimilation (A sat ), aboveground wood NPP (ANPP w ), and soil respiration (R s ) to phloem-disrupting disturbance. In the year following stem girdling, we found that above-ground C cycling processes, A sat and ANPP w , were highly resistant to increases in disturbance severity, while Rs resistance declined as severity increased. Disturbance type had no effect on first-year resistance. Pre-disturbance aboveground woody biomass, and canopy rugosity were positive predictors of ANPP w resistance and, conversely, negatively related to R s resistance. Subcanopy A sat resistance was not related to pre-disturbance vegetation characteristics. Stability of C uptake processes along with R s declines suggest the net C sink was sustained in the initial months following disturbance. Therefore, we conclude that biomass and complexity are significant, but not universal, predictors of initial C cycling resistance to disturbance. Moreover, our findings highlight the utility of standardized stability measures when comparing functional responses to disturbance.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

First Principles Evaluation of Phase Stability in the In-Sn Binary System

Abstract The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key points. First, we evaluate energies along the Bain path to interpret the discontinuous transition between the phases α-In (Pearson type tI2) and β-In 3 Sn (also Pearson type tI2) that are identical in symmetry. Second, we demonstrate that the solid solution phases β-In 3 Sn and γ-InSn 4 (Pearson type hP1) exist at high temperatures only, and they exhibit eutectoid decompositions at low temperatures.

Chemistry↗

DOE OSTI2021

Climate Change Projection in the Twenty-First Century Simulated by NIMS-KMA CMIP6 Model Based on New GHGs Concentration Pathways

Abstract The National Institute of Meteorological Sciences-Korea Meteorological Administration (NIMS-KMA) has participated in the Coupled Model Inter-comparison Project (CMIP) and provided long-term simulations using the coupled climate model. The NIMS-KMA produces new future projections using the ensemble mean of KMA Advanced Community Earth system model (K-ACE) and UK Earth System Model version1 (UKESM1) simulations to provide scientific information of future climate changes. In this study, we analyze four experiments those conducted following the new shared socioeconomic pathway (SSP) based scenarios to examine projected climate change in the twenty-first century. Present day (PD) simulations show high performance skill in both climate mean and variability, which provide a reliability of the climate models and reduces the uncertainty in response to future forcing. In future projections, global temperature increases from 1.92 °C to 5.20 °C relative to the PD level (1995–2014). Global mean precipitation increases from 5.1% to 10.1% and sea ice extent decreases from 19% to 62% in the Arctic and from 18% to 54% in the Antarctic. In addition, climate changes are accelerating toward the late twenty-first century. Our CMIP6 simulations are released to the public through the Earth System Grid Federation (ESGF) international data sharing portal and are used to support the establishment of the national adaptation plan for climate change in South Korea.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Change of Electrical and Transport Properties of Nickel Oxide by Carrier Concentration and Temperature through First-Principle Calculations

Abstract Nickel is typically used as one of the main components in electrical contact devices or connectors. Nickel oxide (NiO) is usually formed on the surfaces of electrodes and can negatively impact system performance by introducing electrical contact resistance. The thermal, electrical, and transport properties of NiO, as a Mott insulator or a p-type semiconductor, can be altered by operating and environmental conditions such as temperature and stress/strain by contact. In this study, we investigate the fundamental material properties of NiO through the first-principle calculations. First, we obtain and compare the lattice parameter, magnetic moment, and electronic structure for NiO via the WIEN2K simulations with four different potentials (i.e., GGA, GGA + U, LSDA, and LSDA + U). Then, using the WIEN2K simulation results with LSDA + U potential that produces a highly accurate bandgap for NiO, we calculate the electrical conductivity and electrical part of the thermal conductivity of nickel and NiO as a function of temperature and carrier concentration through the BoltzTraP simulations. Systematic simulation results revealed that the electrical conductivity relative to the relaxation time for NiO increases with the carrier concentration, while it shows a slightly decreasing trend with temperature under a fixed carrier concentration. By contrast, the electrical part of the thermal conductivity shows an increasing trend considering carrier concentration and temperature.

Shah, Nayem Md. Reza↗

DOE OSTI2022

First principles thermal transport modeling in GaN and related materials

Gallium nitride is a wide bandgap material utilized in a variety of technologies, including high-power electronics and light-emitting diodes, partly due to its favorable thermal properties. This chapter describes modern first-principles-based modeling of phonons and lattice thermal conductivity (k) of GaN, III-nitrides and related materials. In particular, we describe the theoretical underpinnings of calculating phonon dispersions, intrinsic phonon interactions, and other lattice dynamical properties from quantum perturbation theory and density functional theory (DFT) methods. Description of how these methods are then coupled with the Peierls-Boltzmann transport (PBT) equation to determine phonon distributions and lifetimes relevant for thermal transport is given. These theoretical and numerical methods have demonstrated quantitative accuracy and predictive power for calculating pristine k and defect-limited k from first principles for a variety of materials. We present a review of the literature utilizing DFT-PBT methods to understand novel k behaviors in III-nitrides and related materials.

Lindsay, Lucas↗

DOE OSTI2020

First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti 0.25 CrFeNiAl

High-temperature disordered multi-component alloys, including high-entropy alloys, experience either segregation or partially-ordered phases to reach low-temperature phases. For Ti 0.25 CrFeNiAl x (0 ≤ x ≤ 1), experiments suggest a partially-ordered B2 phase, whereas CALculation of PHAse Diagrams (CALPHAD) predicts a region of L21+B2 coexistence. We employ first-principles KKR-CPA to assess stability of phases with arbitrary order and a KKR-CPA linear-response theory to predict atomic short-range order (SRO) in the disorder phase that reveals the competing long-range ordered (LRO) phases in a given Bravais lattice. The favorable SRO provides a specific concentration-waves (site occupation probabilities and partially-ordered unit cells) and estimated energy gains that can then be assess directly by KKR-CPA formation enthalpies. Our results are in good agreement with experiments and CALPHAD in Al-poor regions (x ≤ 0.75) and with CALPHAD in Al-rich region (1≥ x >0.75). Our first-principles KKR-CPA and SRO-based concentration-wave analysis is shown to be a powerful and fast method to assess competing LRO phases in complex solid-solution alloys, and our results suggests more careful experiments in Al-rich region are needed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Elucidating the temperature and density dependence of silver chloride hydration numbers in high-temperature water vapor: A first-principles molecular simulation study

Hydration numbers of metal complexes in low-density aqueous solutions are required for developing geochemical models for ore-forming metals and for designing supercritical desalination processes. In this study, we investigate the temperature and density dependence of the hydration numbers of silver chloride at 623 K, 673 K, and 713 K and densities of 10–100 kg/m 3 . Experimental estimates of the hydration number in the literature for AgCl at these conditions are inconclusive and possibly contradictory as to the temperature and density dependence. First-principles molecular simulation presents an attractive alternative to experimental measurements. Specifically, recent work shows that machine-learning-accelerated nested Monte Carlo simulations provide reliable estimates for the hydration numbers of CuCl at 623 K from 10 to 100 kg/m 3 . Using the same technique, we find a monotonic temperature dependence, with the hydration number decreasing slightly with increasing temperature. In addition, the simulation-predicted hydration numbers steadily increase with increasing density. These temperature and density trends are in agreement with certain experimental data sets. Therefore, this work demonstrates how first-principles Monte Carlo simulations assist in resolving discrepancies between experimental data sets. Our simulation results also correctly predict that the hydration number, and thus also the solubility, of AgCl is lower than that of CuCl under the same conditions. Furthermore, the bond length and angle formed between the water complex and AgCl differ from those for CuCl, consistent with the lower solubility of AgCl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system

First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated systematically. These sources include the diffusion model, energetic, entropic and attempt frequency calculations. Variation in self and impurity diffusion coefficients of Mg and Al in stable phases are quantified using different DFT settings and compared with the experiments. Using the optimal DFT settings, diffusion coefficients in metastable phases of Al and Mg are predicted. The dataset refers to “An integrated experimental and computational study of diffusion and atomic mobility of the aluminum-magnesium system” [1].

36 MATERIALS SCIENCE↗

DOE OSTI2022

Meeting sustainable aviation fuel policy targets through first generation corn biorefineries

This paper investigates options to produce low carbon and renewable aviation fuel through existing commercial first generation biorefineries, which could be strategic given the rapid growth of the electric vehicle market for personal mobility. We evaluate the environmental impact of retrofitting a first generation biorefinery to produce aviation fuel through chemical process simulation. The analysis investigates the potential for reducing greenhouse gas (GHG) emissions and displacing fossil fuel (petroleum-based jet kerosene) in the aviation fuel industry through using corn feedstocks in dry grind biorefineries to convert sugars to 1,4-dimethylcyclooctane (DMCO), which qualifies as renewable jet-A fuel blend and is infrastructure compatible. Further, the average life cycle GHG emissions for a baseline case and a scenario with carbon capture and storage (CCS) of fermentative CO 2 are 36 and 5g CO 2 e/MJ DMCO, respectively. Investment in CCS at the biorefinery and adoption of crop best management practices on farms are essential for mitigating the risks of induced land use change GHG emissions for existing corn biorefineries. DMCO as a low-carbon aviation fuel could be a strategic fuel product for retrofitting existing corn dry grind facilities. For aviation fuel supply, corn dry grind facilities could displace about 12% of jet fuel demand in the near term, which would meet sustainable aviation fuel policy targets. We conclude that corn-to-DMCO shows promise for near-term low-carbon fuel markets in the aviation industry and as a bridge to developing biomass-based jet fuel in the future.

09 BIOMASS FUELS↗

DOE OSTI2024

Monitoring spatiotemporal evolution of fractures during hydraulic stimulations at the first EGS collab testbed using anisotropic elastic-waveform inversion

The EGS Collab project acquired continuous active-source seismic monitoring (CASSM) data before, during, and after hydraulic stimulations at the first testbed at the depth of 4850 ft (1478 m) at the Sanford Underground Research Facility in Lead, South Dakota, for monitoring fracture creation and evolution. CASSM acquisition was conducted using 24 hydrophones, 18 accelerometers, and 17 piezoelectric sources within four fracture-parallel wells and two orthogonal wells. 3D anisotropic traveltime tomography and anisotropic elastic-waveform inversion of the campaign cross-borehole seismic data show that the rock within the stimulation region is a heterogeneous horizontal transverse isotropic medium. Here we use these inversion results as the initial models and apply 3D anisotropic first-arrival traveltime tomography and 3D anisotropic elastic-waveform inversion to the CASSM data acquired after each stimulation in May, 2018 and December, 2018. We observe the spatiotemporal evolution of seismic velocities and anisotropic parameters caused by hydraulic fracture stimulations, showing the regions of rock alternation caused by hydraulic fracture stimulation.

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

Review of the first charged-particle transport coefficient comparison workshop

We present the results of the first Charged-Particle Transport Coefficient Code Comparison Workshop, which was held in Albuquerque, NM October 4–6, 2016. In this first workshop, scientists from eight institutions and four countries gathered to compare calculations of transport coefficients including thermal and electrical conduction, electron–ion coupling, inter-ion diffusion, ion viscosity, and charged particle stopping powers. In this paper, we give general background on Coulomb coupling and computational expense, review where some transport coefficients appear in hydrodynamic equations, and present the submitted data. Large variations are found when either the relevant Coulomb coupling parameter is large or computational expense causes difficulties. Understanding the general accuracy and uncertainty associated with such transport coefficients is important for quantifying errors in hydrodynamic simulations of inertial confinement fusion and high-energy density experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

MjCyc: Rediscovering the pathway-genome landscape of the first sequenced archaeon, Methanocaldococcus (Methanococcus) jannaschii

The genome of Methanocaldococcus (Methanococcus) jannaschii DSM 2661 was the first Archaeal genome to be sequenced in 1996. Subsequent sequence-based annotation cycles led to its first metabolic reconstruction in 2005. Leveraging new experimental results and function assignments, we have now re-annotated M. jannaschii, creating an updated resource with novel information and testable predictions in a pathway-genome database available at BioCyc.org. This reannotation effort has resulted in 652 function assignments with enzyme roles, accounting for a third of the total protein-coding entries for this genome. The updated resource includes 883 reactions, 540 enzymes, and 142 individual pathways. Despite notable progress in computational genomics, more than a third of the genome remains functionally uncharacterized. The publicly available MjCyc pathway-genome database holds great potential for the wider community to conduct research on the biology of methanogenic Archaea.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Bulk-like first-order magnetoelastic transition in FeRh particles

Near-equiatomic, chemically-ordered iron-rhodium (FeRh) alloy is a fundamentally interesting material that may become useful in niche applications making use of its unique magneto functional phenomena, for example, the giant inverse magnetocaloric effect near room temperature that is associated with a sharp first-order magnetic phase transition. The nearly discontinuous antiferromagnetic-ferromagnetic phase transformation in bulk FeRh is well-known; however, the transition broadens considerably in fine particles and films with thickness less than 50 nm, precluding their potential applications. Here, we report an abrupt, bulk-like first-order magnetoelastic transformation in powders consisting of sub-micron particles of nearly equiatomic FeRh compound synthesized via solid-state mechanochemical co-reduction of FeF 2 and RhCl3 and subsequent heat treatments. In this work, we demonstrate that annealing at temperatures ranging from 600 °C to 800 °C enables tailoring phase content, particle size, and magnetic properties of the powders. A maximum magnetic-field-induced entropy change of ~10 J/kg K at μ0ΔH = 1 T has been achieved in powders annealed at 800 °C. The retention of extraordinary responsiveness in sub-micron particles of FeRh is likely to open doors for system component fabrication using additive manufacturing methods, along with new opportunities to employ FeRh in theranostics.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Experimental confirmation of first-principles thermal conductivity in Zirconium-doped ThO 2

The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear reactors. Here, this study examines the thermal conductivity of a zirconium-doped ThO 2 crystal, synthesized via the hydrothermal method using a spatial domain thermoreflectance technique. Zirconium is one of the soluble fission products in oxide fuels that can effectively scatter heat-carrying phonons in the crystalline lattice of fuel. Thus, thermal property measurements of zirconium-doped ThO 2 single crystals provide insights into the effects of substitutional zirconium doping, isolated from extrinsic factors such as grain boundary scattering. The experimental results are compared with first-principles calculations of the lattice thermal conductivity of ThO 2 , employing an iterative solution of the Peierls-Boltzmann transport equation. Additionally, the non-perturbative Green's function methodology is utilized to compute phonon-point defect scattering rates, accounting for local distortions around point defects, including mass difference changes, interatomic force constants, and structural relaxation. The congruence between the predicted results from first-principles calculations and the measured temperature-dependent thermal conductivity validates the computational methodology. Furthermore, the methodologies employed in this study enable systematic investigations of thermal conductivity reduction by fission products, potentially leading to the development of more accurate fuel performance codes.

36 - MATERIALS SCIENCE↗

DOE OSTI2022

Lignin-first biorefining of Nordic poplar to produce cellulose fibers could displace cotton production on agricultural lands

Here, we show that lignin-first biorefining of poplar can enable the production of dissolving cellulose pulp that can produce regenerated cellulose, which could substitute cotton. These results in turn indicate that agricultural land dedicated to cotton could be reclaimed for food production by extending poplar plantations to produce textile fibers. Based on climate-adapted poplar clones capable of growth on marginal lands in the Nordic region, we estimate an environmentally sustainable annual biomass production of ~11 tonnes/ha. At scale, lignin-first biorefining of this poplar could annually generate 2.4 tonnes/ha of dissolving pulp for textiles and 1.1 m 3 biofuels. Life cycle assessment indicates that, relative to cotton production, this approach could substantially reduce water consumption and identifies certain areas for further improvement. Overall, this work highlights a new value chain to reduce the environmental footprint of textiles, chemicals, and biofuels while enabling land reclamation and water savings from cotton back to food production.

09 BIOMASS FUELS↗

DOE OSTI2023

Dissolved gas recovery from water using a sidestream hollow-fiber membrane module: First principles model synthesis and steady-state validation

This paper presents a first-principles model for the recovery of dissolved gases from liquids using a sidestream hollow-fiber membrane module. The model avoids the use of new empirical coefficients, thus providing a parametric understanding of the process behavior for future design and optimization of membrane modules. This type of first-principles model could be particularly useful when gas recovery is beneficial to biological or chemical reactions of interest, such as the acetogenesis reactions in two-stage anaerobic digesters. The steady-state behavior of the model was validated against both new experimental data for the recovery of H 2 , CH 4 and H 2 –CH 4 mixtures from pure water, as well as existing published data. The modeled gas recovery predictions agreed with experimental data to an absolute average error of 13%, and an average R value of 0.98. Parametric analysis of mixed-gas recovery suggests possible key transition points in the composition of the recovered gases. For example, at 40 °C, increasing trans-membrane pressure while keeping hydraulic residence time (HRT) under 0.5 s will result in an increase in the ratio of H 2 to CH 4 recovered. Otherwise, increasing trans-membrane pressure will instead decrease the ratio of H 2 to CH 4 recovered. The model has potential to be extended to transient analysis, but has yet to be validated with transient experimental data. Furthermore, this model was successfully implemented in both Python and MATLAB, and provides valuable insights for future net-energy optimization for anaerobic digestion systems with in-situ gas recovery.

Anaerobic Digestion↗

DOE OSTI2022

First snowflake divertor experiments in MAST-U tokamak

First snowflake (SF) divertor experiments in the MAST-U tokamak demonstrated steady-state snowflake-plus divertor configurations in 450 kA ohmic L-mode plasmas. The SF divertor configuration features a second poloidal field (PF) null in the divertor region close by or overlapping with the main X-point. The resulting low PF region and two additional divertor legs (strike points) may lead to additional power and particle flux sharing via a hypothesized convective cell, and increased plasma-wetted area and radiation. The free-boundary Grad–Shafranov equilibrium code FIESTA was used to design SF configurations with several inter-null distances and orientations. In the experiment, the SF configurations with inter-null distances 0.13–0.20 m and lasting 0.2–0.3 s were obtained. Parallel connection lengths between the midplane and the outer strike point in the SF configurations (evaluated at field lines 1–2 mm from the separatrix in the midplane) were 25–30 m, higher than in the standard divertor (20–25 m) or the Super-X divertor (25 m). Diagnostic measurements highlighted salient SF features. The infra-red video bolometer diagnostic showed that the radiated power peaking in the PF null region was not as pronounces as in the standard divertor. Divertor ion fluxes measured by target Langmuir probes showed increased ion flux in the plate region where a secondary SF strike point landed, concomitantly with the SF formation. These measurements may suggest that some particle and heat redistribution was taking place in the convective SF zone. The first SF experiments provide a basis for future SF studies in MAST-U tokamak with higher input power, improved plasma control and diagnostic measurements, to be compared with the modeling predictions of plasma convective SF mixing and lower density strike point detachment threshold.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗