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DOE OSTI2021

Contributions to Polar Amplification in CMIP5 and CMIP6 Models

As a step towards understanding the fundamental drivers of polar climate change, we evaluate contributions to polar warming and its seasonal and hemispheric asymmetries in Coupled Model Intercomparison Project phase 6 (CMIP6) as compared with CMIP5. CMIP6 models broadly capture the observed pattern of surface- and winter-dominated Arctic warming that has outpaced both tropical and Antarctic warming in recent decades. For both CMIP5 and CMIP6, CO 2 quadrupling experiments reveal that the lapse-rate and surface albedo feedbacks contribute most to stronger warming in the Arctic than the tropics or Antarctic. The relative strength of the polar surface albedo feedback in comparison to the lapse-rate feedback is sensitive to the choice of radiative kernel, and the albedo feedback contributes most to intermodel spread in polar warming at both poles. By separately calculating moist and dry atmospheric heat transport, we show that increased poleward moisture transport is another important driver of Arctic amplification and the largest contributor to projected Antarctic warming. Seasonal ocean heat storage and winter-amplified temperature feedbacks contribute most to the winter peak in warming in the Arctic and a weaker winter peak in the Antarctic. In comparison with CMIP5, stronger polar warming in CMIP6 results from a larger surface albedo feedback at both poles, combined with less-negative cloud feedbacks in the Arctic and increased poleward moisture transport in the Antarctic. However, normalizing by the global-mean surface warming yields a similar degree of Arctic amplification and only slightly increased Antarctic amplification in CMIP6 compared to CMIP5.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Prioritizing the selection of CMIP6 model ensemble members for downscaling projections of CONUS temperature and precipitation

Given the mismatch between the large volume of data archived for the sixth phase of the Coupled Model Intercomparison Project (CMIP6) and limited personnel and computational resources for downscaling, only a small fraction of the CMIP6 archive can be downscaled. In this work, we develop an approach to robustly sample projected hydroclimate states in CMIP6 for downscaling to test whether the selection of a single initial condition (IC) ensemble member from each CMIP6 model is sufficient to span the range of modeled hydroclimate over the conterminous United States (CONUS) and CONUS sub-regions. We calculate the pattern-centered root mean square difference of IC ensemble member anomalies relative to each model’s historical climatology for shared socioeconomic pathway (SSP) projections over 30-year time periods and compare the ratio of inter-model to intra-model variability for this metric. Regardless of SSP, inter-model variability is generally much greater than intra-model variability at the scales of the CONUS as a whole, as well as for most CONUS sub-regions. However, for some variables and scenarios, inter- and intra-model variability are similar at sub-CONUS scales, indicating that selecting a single IC ensemble member per model may be sufficient to sample the range of projected hydroclimate states in the 21st Century across CONUS, but for specific regions and variables, more careful selection of ensemble members may be necessary. Regionally resolved Taylor diagrams identify where more IC ensemble member downscaling efforts should be focused if resources are available to do so. Our results suggest that, with parsimonious sampling, the requisite computational expense of downscaling temperature and precipitation fields over the CONUS for subsequent CMIP activities may increase only marginally despite the great increase in data volumes with each successive CMIP phase.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

The need for carbon-emissions-driven climate projections in CMIP7

Abstract. Previous phases of the Coupled Model Intercomparison Project (CMIP) have primarily focused on simulations driven by atmospheric concentrations of greenhouse gases (GHGs), for both idealized model experiments and climate projections of different emissions scenarios. We argue that although this approach was practical to allow parallel development of Earth system model simulations and detailed socioeconomic futures, carbon cycle uncertainty as represented by diverse, process-resolving Earth system models (ESMs) is not manifested in the scenario outcomes, thus omitting a dominant source of uncertainty in meeting the Paris Agreement. Mitigation policy is defined in terms of human activity (including emissions), with strategies varying in their timing of net-zero emissions, the balance of mitigation effort between short-lived and long-lived climate forcers, their reliance on land use strategy, and the extent and timing of carbon removals. To explore the response to these drivers, ESMs need to explicitly represent complete cycles of major GHGs, including natural processes and anthropogenic influences. Carbon removal and sequestration strategies, which rely on proposed human management of natural systems, are currently calculated in integrated assessment models (IAMs) during scenario development with only the net carbon emissions passed to the ESM. However, proper accounting of the coupled system impacts of and feedback on such interventions requires explicit process representation in ESMs to build self-consistent physical representations of their potential effectiveness and risks under climate change. We propose that CMIP7 efforts prioritize simulations driven by CO2 emissions from fossil fuel use and projected deployment of carbon dioxide removal technologies, as well as land use and management, using the process resolution allowed by state-of-the-art ESMs to resolve carbon–climate feedbacks. Post-CMIP7 ambitions should aim to incorporate modeling of non-CO2 GHGs (in particular, sources and sinks of methane and nitrous oxide) and process-based representation of carbon removal options. These developments will allow three primary benefits: (1) resources to be allocated to policy-relevant climate projections and better real-time information related to the detectability and verification of emissions reductions and their relationship to expected near-term climate impacts, (2) scenario modeling of the range of possible future climate states including Earth system processes and feedbacks that are increasingly well-represented in ESMs, and (3) optimal utilization of the strengths of ESMs in the wider context of climate modeling infrastructure (which includes simple climate models, machine learning approaches and kilometer-scale climate models).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

Non-conservative processes play a fundamental role in plasticity and are behind important macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the most general case, vacancy-induced dislocation climb is the operating unit mechanism. While dislocation/vacancy interactions have been modeled in the literature using a variety of methods, the approaches developed rely on continuum descriptions of both the vacancy population and its fluxes. However, there are numerous situations in physics where point defect populations display heterogeneous concentrations and/or non-smooth kinetics. Here, a kinetic Monte Carlo (kMC) approach for modeling vacancy transport in response to arbitrary stress fields is used. Vacancies are treated as point particles and are coupled to the dislocation substructure representing a deformed material via an advection term defined by the local stress gradients. The stress fields and the dislocation substructure are evolved using a discrete dislocation dynamics (DDD) module. To extend the coupled model to the treatment of large systems, we have implemented it in the massively-parallel DDD code ParaDiS. To avoid numerical incompatibilities associated with merging deterministic (DDD) and stochastic (kMC) integration algorithms, we cast the entire elasto-plastic-diffusive problem within a single stochastic framework, taking advantage of a parallel kMC algorithm to evolve the system as a single event-driven process. The large-scale implementation enables the study of the evolution of a variety of dislocation-defect scenarios governed by non-conservative transport kinetics. After carrying out an exhaustive numerical and computational analysis of our parallel algorithm, we show results that emphasize situations where inhomogeneous vacancy dynamics are of relevance, and compare discrete kinetics to continuum solutions for several cases.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels – a cluster dynamics and phase field model

Irradiation examination shows that gas bubble swelling kinetics is much faster after irradiation-induced recrystallization than that prior recrystallization in UMo fuels. It implies that gas bubbles in coarse grains and small recrystallized grains have different growth behavior. In this work, a phase-field model of gas bubble evolution integrating microstructure dependent cluster dynamics has been developed, for the first time, to study the gas bubble swelling behavior in the recrystallization zone of UMo fuels. Generation, diffusion, reaction, sink, emission and clustering of vacancies and interstitials are described by the cluster dynamics model while a phase-field model is used to describe the evolution of non-equilibrium gas bubbles including nucleation and growth. With the coupled model, the effect of defect generation rate, clustering rate, interstitial emission and sink rates on grain boundaries on the gas bubble evolution are systematically simulated. A set of model parameters (defect generation rate, clustering rate, interstitial emission and sink rates) is determined by comparing measured and simulated gas bubble swelling kinetics. The results demonstrate that interstitial clustering is one of the important physical mechanisms which results in a fast gas bubble swelling kinetics in the recrystallization zone. The developed model can also be extended to study the associated growth of defect and second phase precipitates often observed in irradiated materials.

Hu, Shenyang↗

DOE OSTI2024

Large Divergence of Projected High Latitude Vegetation Composition and Productivity Due To Functional Trait Uncertainty

Abstract Vegetation distribution and composition are expected to change in northern high latitudes under rapid warming, which regulates ecosystem functions but remains challenging to predict. Vegetation change arises from the interplay of chronic climate trends such as warming and transient demographic processes of recruitment, growth, competition, and mortality. Most predictive models overlooked the role of demographic dynamics controlled by plant traits. Here, we simulate vegetation dynamics at the Kougarok Hillslope site in Alaska under historical and future climates using the E3SM Land Model coupled to the Functionally Assembled Terrestrial Simulator (ELM‐FATES). To evaluate the roles of plant traits, we parameterize the model with 5,265 trait configurations representing diverse physiological and demographic strategies. Results show current modeled biomass, composition, and productivity are most sensitive to traits controlling photosynthetic capacity, carbon allocation, allometry, and phenology. Among all trait configurations, ∼5% reproduce in situ biomass and plant functional type (PFT) composition measured in 2016, that are indistinguishable from these two observed ecosystem states. Notably, these same trait configurations produce diverging biomass, composition, and productivity under future climate, where the uncertainty attributable to traits is twice the change attributable to climate change. The variation of projected productivity arises from emerging PFT composition under novel climate regimes, primarily explained by traits controlling cold‐induced mortality, recruitment, and allometry. Our findings highlight the importance and uncertainty of demographic dynamics and its interaction with climate change in shaping Arctic vegetation change. Improved model predictions will likely benefit from explicit consideration of vegetation demography and better constraints of critical traits.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Systematic and objective evaluation of Earth system models: PCMDI Metrics Package (PMP) version 3

Systematic, routine, and comprehensive evaluation of Earth system models (ESMs) facilitates benchmarking improvement across model generations and identifying the strengths and weaknesses of different model configurations. By gauging the consistency between models and observations, this endeavor is becoming increasingly necessary to objectively synthesize the thousands of simulations contributed to the Coupled Model Intercomparison Project (CMIP) to date. The Program for Climate Model Diagnosis and Intercomparison (PCMDI) Metrics Package (PMP) is an open-source Python software package that provides quick-look objective comparisons of ESMs with one another and with observations. The comparisons include metrics of large- to global-scale climatologies, tropical inter-annual and intra-seasonal variability modes such as the El Niño–Southern Oscillation (ENSO) and Madden–Julian Oscillation (MJO), extratropical modes of variability, regional monsoons, cloud radiative feedbacks, and high-frequency characteristics of simulated precipitation, including its extremes. The PMP comparison results are produced using all model simulations contributed to CMIP6 and earlier CMIP phases. An important objective of the PMP is to document the performance of ESMs participating in the recent phases of CMIP, together with providing version-controlled information for all datasets, software packages, and analysis codes being used in the evaluation process. Among other purposes, this also enables modeling groups to assess performance changes during the ESM development cycle in the context of the error distribution of the multi-model ensemble. Quantitative model evaluation provided by the PMP can assist modelers in their development priorities. In this paper, we provide an overview of the PMP, including its latest capabilities, and discuss its future direction.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A fully ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 system

A ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 transition based on the Yacora solver is introduced. The model couples 1365 ro-vibrational levels of the 𝑋 1 ⁢𝛴$^+_𝑔$, 𝑑 3⁢ 𝛱 𝑢 and 𝑎 3 ⁢𝛴$^+_𝑔$ states via electron impact excitation from the ground state into the 𝑑 3⁢ 𝛱 𝑢 state and subsequent spontaneous emission into the 𝑎 3 ⁢𝛴$+_𝑔$ state. For the process of electron impact excitation a set of 45260 fully ro-vibrationally resolved cross sections calculated with the molecular convergent close-coupling (MCCC) method in the adiabatic-nuclei formulation is applied. The MCCC cross sections are compared with results of a scaling method used in other works, demonstrating the need for dedicated ro-vibrationally resolved cross sections. By post-processing the model output, entire Fulcher spectra can be simulated. These spectra are benchmarked with measurements from an inductively coupled plasma discharge at a pressure between 1.1–10 Pa and a RF power of 700 W. The model results agree very well with the experiment both in relative shape and in absolute value. A non-ro-vibrationally resolved, purely electronically resolved collisional radiative model for molecular hydrogen (including further states and reaction channels) is applied to investigate the validity of the corona approximation for the benchmark plasmas and the relevance of possible process extensions of the corona model. Furthermore, the influence of collisional quenching, autoionization and predissociation is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Projected increase of the East Asian summer monsoon ( Meiyu ) in Taiwan by climate models with variable performance

Abstract The active phase of the East Asian summer monsoon (EASM) in Taiwan during May and June, known as Meiyu , produces substantial precipitation for water uses in all sectors of society. Following a companion study that analysed the historical increase in the Meiyu precipitation, the present study conducted model evaluation and diagnosis based on the EASM lifecycle over Taiwan. Higher and lower skill groups were identified from 17 Couple Model Intercomparison Project Phase 5 (CMIP5) models, with five models in each group. Despite the difference in model performance, both groups projected a substantial increase in the Meiyu precipitation over Taiwan. In the higher skill group, weak circulation changes and reduced low‐level convergence point to a synoptically unfavourable condition for precipitation. In the lower skill group, intensified low‐level southwesterly winds associated with a deepened upper level trough enhance moisture pooling. Thus, the projected increase in Meiyu precipitation will likely occur through the combined effects of (1) the extension of a strengthened North Pacific anticyclone enhancing southwesterlies; and (2) more systematically, the Clausius–Clapeyron relationship that increases precipitation intensity in a warmer climate. The overall increase in the Meiyu precipitation projected by climate models of variable performance supports the observed tendency toward more intense rainfall in Taiwan and puts its early June 2017 extreme precipitation events into perspective.

Tung, Yu‐Shiang↗

DOE OSTI2026

A coupled hydrologic-agroeconomic modeling framework to evaluate adaptive irrigation strategies under groundwater withdrawal restrictions

Growing groundwater scarcity requires integrated tools to capture interactions among hydrology, agricultural production, markets, and land use. This study presents an iterative modeling framework that couples hydrologic, crop-yield, and economic models to capture two-way feedback among water availability, agricultural production, and market responses under groundwater constraints. The primary goal of this paper is to describe the methodological development of the coupled framework and demonstrate the significance of iterative model interaction. Applied to the western United States, we evaluated adaptive responses to restricting groundwater use beyond recharge levels, represented through changes in irrigation management and expansion or shrinkage of crop markets through land reallocation. Results demonstrate that the iterative coupling converges to stable equilibrium responses within 10 iterations. At equilibrium, deficit irrigation emerges as the dominant adaptation strategy in California, with irrigation levels stabilizing at approximately 70% of full irrigation demand, while Arizona and New Mexico experience stronger yield sensitivities. Early iterations produce commodity price increases of up to 10% for fruit and vegetable crops; however, these responses moderate as land allocation and production patterns adjust across regions. Deficit irrigation and spatial reallocation of irrigated land partially offset production losses, with variability observed across different states: California maintains yields primarily via deficit irrigation, whereas Arizona and New Mexico will rely mainly on reducing irrigated area to absorb the shock. By capturing feedback between biophysical and economic processes, this approach highlights how irrigation strategies and land-use decisions evolve under water stress and provides a transferable platform for evaluating water management policies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

ENSO Diversity Simulated in a Revised Cane-Zebiak Model

The El Niño-Southern Oscillation (ENSO) phenomenon features rich sea surface temperature (SST) spatial pattern variations dominated by the Central Pacific (CP) and Eastern Pacific (EP) patterns during its warm phase. Understanding such ENSO pattern diversity has been a subject under extensive research activity. To provide a framework for unveiling the fundamental dynamics of ENSO diversity, an intermediate coupled model based on the Cane-Zebiak-type framework, named RCZ, is established in this study. Compared with the original Cane-Zebiak model, RCZ consists of revised model formulation and well-tuned parameterization schemes. All model components are carefully validated against the observations via the standalone mode, in which the observed anomalous SST (wind stress) forcing is prescribed to drive the atmospheric (oceanic) component. The superiority of RCZ’s model components over those in the original Cane-Zebiak model is evidenced by their better performance in simulating the observations. Coupled simulation with RCZ satisfactorily reproduces aspects of the observed ENSO characteristics, including the spatial pattern, phase-locking, amplitude asymmetry, and, particularly, ENSO diversity/bi-modality. RCZ serves as a promising tool for studying dynamics of ENSO diversity as it resolves most of the relevant processes proposed in the literature, including atmospheric nonlinear convective heating, oceanic nonlinear dynamical heating, and the ENSO/westerly wind burst interaction.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Analytical methods for superresolution dislocation identification in dark-field X-ray microscopy

In this work, we develop several inference methods to estimate the position of dislocations from images generated using dark-field X-ray microscopy (DFXM)—achieving superresolution accuracy and principled uncertainty quantification. Using the framework of Bayesian inference, we incorporate models of the DFXM contrast mechanism and detector measurement noise, along with initial position estimates, into a statistical model coupling DFXM images with the dislocation position of interest. We motivate several position estimation and uncertainty quantification algorithms based on this model. We then demonstrate the accuracy of our primary estimation algorithm on synthetic realistic DFXM images of edge dislocations in single-crystal aluminum. We conclude with a discussion of our methods’ impact on future dislocation studies and possible future research avenues.

36 MATERIALS SCIENCE↗

DOE OSTI2024

“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC

To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters we performed a more complete assessment of the 3CC method for accurate computational thermochemistry in the standard HEAT framework. New spin-integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-ζ basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean absolute errors in cc-pVDZ {3CC, CCSDT, and CCSD(T)} electronic (per valence electron) and atomization energies relative to the CCSDTQ reference for the HEAT data set, were {24, 70, 122} μE h /e and {0.46, 2.00, 2.58} kJ/mol, respectively. The mean absolute errors in the complete-basis-set limit {3CC, CCSDT, and CCSD(T)} atomization energies relative to the HEAT model reference, were {0.52, 2.00, and 1.07} kJ/mol, The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post- CCSD(T) thermochemistry applications, as well as the preferred alternative to CCSDT in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Pervasive Warming Bias in CMIP6 Tropospheric Layers

Abstract The tendency of climate models to overstate warming in the tropical troposphere has long been noted. Here we examine individual runs from 38 newly released Coupled Model Intercomparison Project Version 6 (CMIP6) models and show that the warm bias is now observable globally as well. We compare CMIP6 runs against observational series drawn from satellites, weather balloons, and reanalysis products. We focus on the 1979–2014 interval, the maximum span for which all observational products are available and for which models were run using historically observed forcings. For lower‐troposphere and midtroposphere layers both globally and in the tropics, all 38 models overpredict warming in every target observational analog, in most cases significantly so, and the average differences between models and observations are statistically significant. We present evidence that consistency with observed warming would require lower model Equilibrium Climate Sensitivity (ECS) values.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Evaluating Tropical Precipitation Relations in CMIP6 Models with ARM Data

Abstract A set of diagnostics based on simple, statistical relationships between precipitation and the thermodynamic environment in observations is implemented to assess phase 6 of the Coupled Model Intercomparison Project (CMIP6) model behavior with respect to precipitation. Observational data from the Atmospheric Radiation Measurement (ARM) permanent field observational sites are augmented with satellite observations of precipitation and temperature as an observational baseline. A robust relationship across observational datasets between column water vapor (CWV) and precipitation, in which conditionally averaged precipitation exhibits a sharp pickup at some critical CWV value, provides a useful convective onset diagnostic for climate model comparison. While a few models reproduce an appropriate precipitation pickup, most models begin their pickup at too low CWV and the increase in precipitation with increasing CWV is too weak. Convective transition statistics compiled in column relative humidity (CRH) partially compensate for model temperature biases—although imperfectly since the temperature dependence is more complex than that of column saturation. Significant errors remain in individual models and weak pickups are generally not improved. The conditional-average precipitation as a function of CRH can be decomposed into the product of the probability of raining and mean precipitation during raining times (conditional intensity). The pickup behavior is primarily dependent on the probability of raining near the transition and on the conditional intensity at higher CRH. Most models roughly capture the CRH dependence of these two factors. However, compensating biases often occur: model conditional intensity that is too low at a given CRH is compensated in part by excessive probability of precipitation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

helios: An R package to process heating and cooling degrees for GCAM

helios is an open-source R package that estimates population-weighted heating and cooling degree-hours (HDH and CDH) and degree-days (HDD and CDD) at various temporal (e.g., energy dispatch segments, monthly, yearly) and spatial scales (e.g., U.S. states, global political regions, countries). The degree hour and degree day outputs from helios are used to inform electricity demand load in the Global Change Analysis Model (GCAM) as well as in GCAM-USA (which is the version of GCAM with U.S. state-level details). helios uses a workflow with four steps: processing raw data; calculating heating and cooling degrees; visualizing performance diagnostics; and outputing results in various formats. There are two sources of widely-used climate data compatible with helios: (1) hourly climate data with 12-km resolution that are dynamically downscaled with the Weather Research and Forecasting (WRF) model and projected using a thermal global warming (TGW) approach; and (2) daily climate data with 0.5-degree resolution from the Coupled Model Intercomparison Project (CMIP) that is bias-adjusted and statistical downscaled by the Inter-Sectoral Impact Model Intercomparison Project (ISIMIP). In summary, helios is a model that standardizes methodology of heating and cooling degrees-hours and degree-days using publicly available data and advance the understanding of the impact of spatial and temporal temperature variability on building energy services.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Toward an improved estimate of climate sensitivity and its application to key climate metrics (Final Report)

The tendency of climate models to overstate warming in the tropical troposphere has long been noted. Here we examine individual runs from 38 newly released Coupled Model Intercomparison Project Version 6 (CMIP6) models and show that the warm bias is now observable globally as well. We compare CMIP6 runs against observational series drawn from satellites, weather balloons, and reanalysis products. We focus on the 1979–2014 interval, the maximum span for which all observational products are available and for which models were run using historically observed forcings. For lower-troposphere and midtroposphere layers both globally and in the tropics, all 38 models overpredict warming in every target observational analog, in most cases significantly so, and the average differences between models and observations are statistically significant. We present evidence that consistency with observed warming would require lower model Equilibrium Climate Sensitivity (ECS) values.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Toward an improved estimate of climate sensitivity and its application to key climate metrics (Final Report)

54 ENVIRONMENTAL SCIENCES↗