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DOE OSTI2022

Scaling and Benchmarking an Evolutionary Algorithm for Constructing Biophysical Neuronal Models

Single neuron models are fundamental for computational modeling of the brain's neuronal networks, and understanding how ion channel dynamics mediate neural function. A challenge in defining such models is determining biophysically realistic channel distributions. Here, we present an efficient, highly parallel evolutionary algorithm for developing such models, named NeuroGPU-EA. NeuroGPU-EA uses CPUs and GPUs concurrently to simulate and evaluate neuron membrane potentials with respect to multiple stimuli. We demonstrate a logarithmic cost for scaling the stimuli used in the fitting procedure. NeuroGPU-EA outperforms the typically used CPU based evolutionary algorithm by a factor of 10 on a series of scaling benchmarks. We report observed performance bottlenecks and propose mitigation strategies. Finally, we also discuss the potential of this method for efficient simulation and evaluation of electrophysiological waveforms.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1993

SAR terrain classifier and mapper of biophysical attributes

In preparation for the launch of SIR-C/X-SAR and design studies for future orbital SAR, a program has made considerable progress in the development of an SAR terrain classifier and algorithms for quantification of biophysical attributes. The goal of this program is to produce a generalized software package for terrain classification and estimation of biophysical attributes and to make this package available to the larger scientific community. The basic elements of the SAR (Synthetic Aperture Radar) terrain classifier are outlined. An SAR image is calibrated with respect to known system and processor gains and external targets (if available). A Level 1 classifier operates on the data to differentiate: urban features, surfaces and tall and short vegetation. Level 2 classifiers further subdivide these classes on the basis of structure. Finally, biophysical and geophysical inversions are applied to each class to estimate attributes of interest. The process used to develop the classifiers and inversions is shown. Radar scattering models developed from theory and from empirical data obtained by truck-mounted polarimeters and the JPL AirSAR are validated. The validated models are used in sensitivity studies to understand the roles of various scattering sources (i.e., surface trunk, branches, etc.) in determining net backscatter. Model simulations of sigma (sup o) as functions of the wave parameters (lambda, polarization and angle of incidence) and the geophysical and biophysical attributes are used to develop robust classifiers. The classifiers are validated using available AirSAR data sets. Specific estimators are developed for each class on the basis of the scattering models and empirical data sets. The candidate algorithms are tested with the AirSAR data sets. The attributes of interest include: total above ground biomass, woody biomass, soil moisture and soil roughness.

Ulaby, Fawwaz T.↗

DOE OSTI2024

Development of a plant carbon–nitrogen interface coupling framework in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0)

Plant and microbial nitrogen (N) dynamics and N availability regulate the photosynthetic capacity and capture, allocation, and turnover of carbon (C) in terrestrial ecosystems. Studies have shown that a wide divergence in representations of N dynamics in land surface models leads to large uncertainties in the biogeochemical cycle of terrestrial ecosystems and then in climate simulations as well as the projections of future trajectories. In this study, a plant C–N interface coupling framework is developed and implemented in a coupled biophysical-ecosystem–biogeochemical model (SSiB5/TRIFFID/DayCent-SOM v1.0). The main concept and structure of this plant C–N framework and its coupling strategy are presented in this study. This framework takes more plant N-related processes into account. The dynamic ratio (CNR) for each plant functional type (PFT) is introduced to consider plant resistance and adaptation to N availability to better evaluate the plant response to N limitation. Furthermore, when available N is less than plant N demand, plant growth is restricted by a lower maximum carboxylation capacity of RuBisCO (V c,max ), reducing gross primary productivity (GPP). In addition, a module for plant respiration rates is introduced by adjusting the respiration with different rates for different plant components at the same N concentration. Since insufficient N can potentially give rise to lags in plant phenology, the phenological scheme is also adjusted in response to N availability. All these considerations ensure a more comprehensive incorporation of N regulations to plant growth and C cycling. This new approach has been tested systematically to assess the effects of this coupling framework and N limitation on the terrestrial carbon cycle. Long-term measurements from flux tower sites with different PFTs and global satellite-derived products are employed as references to assess these effects. The results show a general improvement with the new plant C–N coupling framework, with more consistent emergent properties, such as GPP and leaf area index (LAI), compared to the observations. The main improvements occur in tropical Africa and boreal regions, accompanied by a decrease in the bias in global GPP and LAI by 16.3 % and 27.1 %, respectively.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

ITreeForeCast: An integrated modeling software to simulate tree level growth and forest carbon storage

Healthy trees in forest act as a natural carbon sink, capturing carbon. As they grow, they store carbon in their trunks, leaves and roots. Not all trees store carbon at the same rate, or in the same quantities, as it depends on a variety of biophysical and climatic factors. Furthermore, although carbon estimation in trees can be complex, the precision of estimates is tightly linked to trees growth, both in diameter and height. However, the simulation of carbon uptake by forest and forest growth has each been modeled separately, and independently at differing levels of detail and spatial resolution. In this paper, we introduce ITreeForeCast, a simulation model combining the two types of modeling on a unified platform, enabling the investigation of impacts of management strategies on carbon sequestration and wood products. ITreeForeCast is a user-extendable framework that offers new opportunities to model, simulate, and visualize the dynamics of individual trees in a forest, simulate management strategies over time, and carbon uptake.

09 - BIOMASS FUELS↗

DOE OSTI2022

Deforestation-induced climate change reduces carbon storage in remaining tropical forests

Abstract Biophysical effects from deforestation have the potential to amplify carbon losses but are often neglected in carbon accounting systems. Here we use both Earth system model simulations and satellite–derived estimates of aboveground biomass to assess losses of vegetation carbon caused by the influence of tropical deforestation on regional climate across different continents. In the Amazon, warming and drying arising from deforestation result in an additional 5.1 ± 3.7% loss of aboveground biomass. Biophysical effects also amplify carbon losses in the Congo (3.8 ± 2.5%) but do not lead to significant additional carbon losses in tropical Asia due to its high levels of annual mean precipitation. These findings indicate that tropical forests may be undervalued in carbon accounting systems that neglect climate feedbacks from surface biophysical changes and that the positive carbon–climate feedback from deforestation-driven climate change is higher than the feedback originating from fossil fuel emissions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Simulated Land Allocation, Nitrogen Use, and Nitrogen Loss in the Mississippi Atchafalaya River Basin for Various RFS2 (Renewable Fuel Standard) Policy Scenarios

Total nitrogen leaching rates were calculated over the Mississippi Atchafalaya River Basin (MARB) using an integrated economic-biophysical modeling approach. Land allocation for corn production and total nitrogen application rates were calculated for crop reporting districts using the Biofuel and Environmental Policy Analysis Model (BEPAM) for 5 RFS2 policy scenarios. These were used as input in the Integrated BIosphere Simulator-Agricultural Version (Agro-IBIS) and the Terrestrial Hydrologic Model with Biogeochemistry (THMB) to calculate the nitrogen loss. Land allocation and total nitrogen application simulations were simulated for the period 2016-2030 for 303 crop reporting districts (https://www.nass.usda.gov/Data_and_Statistics/County_Data_Files/Frequently_Asked_Questions/county_list.txt). The final 2030 values are reported here. Both are stored in csv files. Units for land allocation are million ha and nitrogen application are million kg. The nitrogen leaching rates were modeled with a spatial resolution of 5' x 5' using the North American Datum of 1983 projection and stored in NetCDF files. The 30-year average is calculated over the last 30 years of the 45 years being simulated. Leaching rates are calculated in kg-N/ha.

bioenergy crops↗

DOE OSTI2024

Asymmetric oligomerization state and sequence patterning can tune multiphase condensate miscibility

Endogenous biomolecular condensates, composed of a multitude of proteins and RNAs, can organize into multiphasic structures with compositionally distinct phases. This multiphasic organization is generally understood to be critical for facilitating their proper biological function. However, the biophysical principles driving multiphase formation are not completely understood. Here we use in vivo condensate reconstitution experiments and coarse-grained molecular simulations to investigate how oligomerization and sequence interactions modulate multiphase organization in biomolecular condensates. We demonstrate that increasing the oligomerization state of an intrinsically disordered protein results in enhanced immiscibility and multiphase formation. Interestingly, we find that oligomerization tunes the miscibility of intrinsically disordered proteins in an asymmetric manner, with the effect being more pronounced when the intrinsically disordered protein, exhibiting stronger homotypic interactions, is oligomerized. Our findings suggest that oligomerization is a flexible biophysical mechanism that cells can exploit to tune the internal organization of biomolecular condensates and their associated biological functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2015

Investigation of North American Vegetation Variability under Recent Climate: A Study Using the SSiB4/TRIFFID Biophysical/Dynamic Vegetation Model

Recent studies have shown that current dynamic vegetation models have serious weaknesses in reproducing the observed vegetation dynamics and contribute to bias in climate simulations. This study intends to identify the major factors that underlie the connections between vegetation dynamics and climate variability and investigates vegetation spatial distribution and temporal variability at seasonal to decadal scales over North America (NA) to assess a 2-D biophysical model/dynamic vegetation model's (Simplified Simple Biosphere Model version 4, coupled with the Top-down Representation of Interactive Foliage and Flora Including Dynamics Model (SSiB4/TRIFFID)) ability to simulate these characteristics for the past 60 years (1948 through 2008). Satellite data are employed as constraints for the study and to compare the relationships between vegetation and climate from the observational and the simulation data sets. Trends in NA vegetation over this period are examined. The optimum temperature for photosynthesis, leaf drop threshold temperatures, and competition coefficients in the Lotka-Volterra equation, which describes the population dynamics of species competing for some common resource, have been identified as having major impacts on vegetation spatial distribution and obtaining proper initial vegetation conditions in SSiB4/TRIFFID. The finding that vegetation competition coefficients significantly affect vegetation distribution suggests the importance of including biotic effects in dynamical vegetation modeling. The improved SSiB4/TRIFFID can reproduce the main features of the NA distributions of dominant vegetation types, the vegetation fraction, and leaf area index (LAI), including its seasonal, interannual, and decadal variabilities. The simulated NA LAI also shows a general increasing trend after the 1970s in responding to warming. Both simulation and satellite observations reveal that LAI increased substantially in the southeastern U.S. starting from the 1980s. The effects of the severe drought during 1987-1992 and the last decade in the southwestern U.S. on vegetation are also evident from decreases in the simulated and satellite-derived LAIs. Both simulated and satellite-derived LAIs have the strongest correlations with air temperature at northern middle to high latitudes in spring reflecting the effect of these climatic variables on photosynthesis and phenological processes. Meanwhile, in southwestern dry lands, negative correlations appear due to the heat and moisture stress there during the summer. Furthermore, there are also positive correlations between soil wetness and LAI, which increases from spring to summer. The present study shows both the current improvements and remaining weaknesses in dynamical vegetation models. It also highlights large continental-scale variations that have occurred in NA vegetation over the past six decades and their potential relations to climate. With more observational data availability, more studies with differentmodels and focusing on different regions will be possible and are necessary to achieve comprehensive understanding of the vegetation dynamics and climate interactions.

climate variability↗

DOE OSTI2025

California annual grass phenology and allometry influence ecosystem dynamics and fire regime in a vegetation demography model

Grass-dominated ecosystems cover wide areas of the land surface yet have received far less attention from the Earth System Model (ESM) community. This limits model projections of ecosystem dynamics in response to global change and coupled vegetation–climate dynamics. We used the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), a dynamic vegetation demography model, to determine ecosystem sensitivity to alternate, observed grass allometries and biophysical traits, and evaluated model performance in capturing California C 3 annual grasslands structure and fire regimes. Grass allometry, leaf physiology, plant phenology, and plant mortality all drove the seasonal variation in matter and energy exchange and fire dynamics in California annual grasslands. Allometry influenced grassland structure and function mainly through canopy architecture-mediated space and light competition instead of through carbon partitioning strategy. Regional variation in grassland annual burned area was driven by variation in ecosystem productivity. Our study advances the modeling of grassy ecosystems in ESMs by establishing the importance of grass allometry and plant phenology and mortality in driving C 3 annual grassland seasonal dynamics and fire regime. The calibrated annual grass allometry and biophysical traits presented can be applied in future studies to project climate–vegetation–fire feedbacks in annual grass-dominant ecosystems under global change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Examining metastatic behavior within 3D bioprinted vasculature for the validation of a 3D computational flow model

Understanding the dynamics of circulating tumor cell (CTC) behavior within the vasculature has remained an elusive goal in cancer biology. To elucidate the contribution of hydrodynamics in determining sites of CTC vascular colonization, the physical forces affecting these cells must be evaluated in a highly controlled manner. To this end, we have bioprinted endothelialized vascular beds and perfused these constructs with metastatic mammary gland cells under physiological flow rates. By pairing these in vitro devices with an advanced computational flow model, we found that the bioprinted analog was readily capable of evaluating the accuracy and integrated complexity of a computational flow model, while also highlighting the discrete contribution of hydrodynamics in vascular colonization. This intersection of these two technologies, bioprinting and computational simulation, is a key demonstration in the establishment of an experimentation pipeline for the understanding of complex biophysical events.

42 ENGINEERING↗

NASA NTRS2015

Spin-Up and Tuning of the Global Carbon Cycle Model Inside the GISS ModelE2 GCM

Planetary carbon cycle involves multiple phenomena, acting at variety of temporal and spacial scales. The typical times range from minutes for leaf stomata physiology to centuries for passive soil carbon pools and deep ocean layers. So, finding a satisfactory equilibrium state becomes a challenging and computationally expensive task. Here we present the spin-up processes for different configurations of the GISS Carbon Cycle model from the model forced with MODIS observed Leaf Area Index (LAI) and prescribed ocean to the prognostic LAI and to the model fully coupled to the dynamic ocean and ocean biology. We investigate the time it takes the model to reach the equilibrium and discuss the ways to speed up this process. NASA Goddard Institute for Space Studies General Circulation Model (GISS ModelE2) is currently equipped with all major algorithms necessary for the simulation of the Global Carbon Cycle. The terrestrial part is presented by Ent Terrestrial Biosphere Model (Ent TBM), which includes leaf biophysics, prognostic phenology and soil biogeochemistry module (based on Carnegie-Ames-Stanford model). The ocean part is based on the NASA Ocean Biogeochemistry Model (NOBM). The transport of atmospheric CO2 is performed by the atmospheric part of ModelE2, which employs quadratic upstream algorithm for this purpose.

Climate model↗

DOE OSTI2021

Simulating measurable ecosystem carbon and nitrogen dynamics with the mechanistically defined MEMS 2.0 model

Abstract. For decades, predominant soil biogeochemical models have used conceptual soil organic matter (SOM) pools and only simulated them to a shallow depth in soil. Efforts to overcome these limitations have prompted the development of the new generation SOM models, including MEMS 1.0, which represents measurable biophysical SOM fractions, over the entire root zone, and embodies recent understanding of the processes that govern SOM dynamics. Here we present the result of continued development of the MEMS model, version 2.0. MEMS 2.0 is a full ecosystem model with modules simulating plant growth with above- and belowground inputs, soil water and temperature by layer, decomposition of plant inputs and SOM, and mineralization and immobilization of nitrogen (N). The model simulates two commonly measured SOM pools – particulate and mineral-associated organic matter (POM and MAOM, respectively). We present results of calibration and validation of the model with several grassland sites in the US. MEMS 2.0 generally captured the soil carbon (C) stocks (R2 of 0.89 and 0.6 for calibration and validation, respectively) and their distributions between POM and MAOM throughout the entire soil profile. The simulated soil N matches measurements but with lower accuracy (R2 of 0.73 and 0.31 for calibration and validation of total N in SOM, respectively) than for soil C. Simulated soil water and temperature were compared with measurements, and the accuracy is comparable to the other commonly used models. The seasonal variation in gross primary production (GPP; R2 = 0.83), ecosystem respiration (ER; R2 = 0.89), net ecosystem exchange (NEE; R2 = 0.67), and evapotranspiration (ET; R2 = 0.71) was well captured by the model. We will further develop the model to represent forest and agricultural systems and improve it to incorporate new understanding of SOM decomposition.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2008

Space-based Ornithology-Studying Bird Migration and Environmental Change in North America

Natural fluctuations in the availability of critical stopover sites coupled with anthropogenic destruction of wetlands, land-use change, and anticipated losses due to climate change present migratory birds with a formidable challenge. We have developed an individual-based, spatially explicit bird migration model that simulates the migration routes, timing and energy budgets of individual birds under dynamic weather and land surface conditions. Our model incorporates biophysical constraints, individual bird energy status, bird behavior, and flight aerodynamics. We model the speed, direction, and timing of individual birds moving through a user specified Lagrangian grid. The model incorporates environmental properties including wind speed and direction, topography, dynamic hydrologic properties of the landscape, and environmental suitability. The model is driven by important variables estimated from satellite observations of the land surface, by data assimilation products from weather and climate models, and biological field data. We illustrate the use of the model to study the impact of both short- and long-term environmental variatios, e.g. climate, drought, anthropogenic, on migration timing (phenology), spatial pattern, and fitness (survival and reproductive success). We present several theoretical simulations of the spring migration of Pectoral Sandpiper (Calidris melanotos) in North America with emphasis on the Central flyway from the Gulf of Mexico to Alaska.

Smith, James↗

DOE OSTI2021

Long-range structural defects by pathogenic mutations in most severe glucose-6-phosphate dehydrogenase deficiency

Glucose-6-phosphate dehydrogenase (G6PD) deficiency is the most common blood disorder, presenting multiple symptoms, including hemolytic anemia. It affects 400 million people worldwide, with more than 160 single mutations reported in G6PD. The most severe mutations (about 70) are classified as class I, leading to more than 90% loss of activity of the wild-type G6PD. The crystal structure of G6PD reveals these mutations are located away from the active site, concentrating around the noncatalytic NADP + -binding site and the dimer interface. However, the molecular mechanisms of class I mutant dysfunction have remained elusive, hindering the development of efficient therapies. To resolve this, we performed integral structural characterization of five G6PD mutants, including four class I mutants, associated with the noncatalytic NADP + and dimerization, using crystallography, small-angle X-ray scattering (SAXS), cryogenic electron microscopy (cryo-EM), and biophysical analyses. Comparisons with the structure and properties of the wild-type enzyme, together with molecular dynamics simulations, bring forward a universal mechanism for this severe G6PD deficiency due to the class I mutations. We highlight the role of the noncatalytic NADP + -binding site that is crucial for stabilization and ordering two β-strands in the dimer interface, which together communicate these distant structural aberrations to the active site through a network of additional interactions. This understanding elucidates potential paths for drug development targeting G6PD deficiency.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1997

Advanced Technologies for Space Life Science Payloads on the International Space Station

SENSORS 2000! (S2K!) is a specialized, high-performance work group organized to provide advanced engineering and technology support for NASA's Life Sciences spaceflight and ground-based research and development programs. In support of these objectives, S2K! manages NASA's Advanced Technology Development Program for Biosensor and Biotelemetry Systems (ATD-B), with particular emphasis on technologies suitable for Gravitational Biology, Human Health and Performance, and Information Technology and Systems Management. A concurrent objective is to apply and transition ATD-B developed technologies to external, non-NASA humanitarian (medical, clinical, surgical, and emergency) situations and to stimulate partnering and leveraging with other government agencies, academia, and the commercial/industrial sectors. A phased long-term program has been implemented to support science disciplines and programs requiring specific biosensor (i.e., biopotential, biophysical, biochemical, and biological) measurements from humans, animals (mainly primates and rodents), and cells under controlled laboratory and simulated microgravity situations. In addition to the technology programs described above, NASA's Life and Microgravity Sciences and Applications Office has initiated a Technology Infusion process to identify and coordinate the utilization and integration of advanced technologies into its International Space Station Facilities. This project has recently identified a series of technologies, tasks, and products which, if implemented, would significantly increase the science return, decrease costs, and provide improved technological capability. This presentation will review the programs described above and discuss opportunities for collaboration, leveraging, and partnering with NASA.

Hines, John W.↗

NASA NTRS2021

Plant Phenology Evaluation of CRESCENDO Land Surface Models–Part 1: Start and End of the Growing Season

Plant phenology plays a fundamental role in land–atmosphere interactions, and its variability and variations are an indicator of climate and environmental changes. For this reason, current land surface models include phenology parameterizations and related biophysical and biogeochemical processes. In this work, the climatology of the beginning and end of the growing season, simulated by the land component of seven state-of-the-art European Earth system models participating in the CMIP6, is evaluated globally against satellite observations. The assessment is performed using the vegetation metric leaf area index and a recently developed approach, named four growing season types. On average, the land surface models show a 0.6-month delay in the growing season start, while they are about 0.5 months earlier in the growing season end. The difference with observation tends to be higher in the Southern Hemisphere compared to the Northern Hemisphere. High agreement between land surface models and observations is exhibited in areas dominated by broadleaf deciduous trees, while high variability is noted in regions dominated by broadleaf deciduous shrubs. Generally, the timing of the growing season end is accurately simulated in about 25 % of global land grid points versus 16 % in the timing of growing season start. The refinement of phenology parameterization can lead to better representation of vegetation-related energy, water, and carbon cycles in land surface models, but plant phenology is also affected by plant physiology and soil hydrology processes. Consequently, phenology representation and, in general, vegetation modelling is a complex task, which still needs further improvement, evaluation, and multi-model comparison.

Phenology↗

NASA NTRS2013

Photosynthesis-dependent Isoprene Emission from Leaf to Planet in a Global Carbon-chemistry-climate Model

We describe the implementation of a biochemical model of isoprene emission that depends on the electron requirement for isoprene synthesis into the FarquharBallBerry leaf model of photosynthesis and stomatal conductance that is embedded within a global chemistry-climate simulation framework. The isoprene production is calculated as a function of electron transport-limited photosynthesis, intercellular and atmospheric carbon dioxide concentration, and canopy temperature. The vegetation biophysics module computes the photosynthetic uptake of carbon dioxide coupled with the transpiration of water vapor and the isoprene emission rate at the 30 min physical integration time step of the global chemistry-climate model. In the model, the rate of carbon assimilation provides the dominant control on isoprene emission variability over canopy temperature. A control simulation representative of the present-day climatic state that uses 8 plant functional types (PFTs), prescribed phenology and generic PFT-specific isoprene emission potentials (fraction of electrons available for isoprene synthesis) reproduces 50 of the variability across different ecosystems and seasons in a global database of 28 measured campaign-average fluxes. Compared to time-varying isoprene flux measurements at 9 select sites, the model authentically captures the observed variability in the 30 min average diurnal cycle (R2 6496) and simulates the flux magnitude to within a factor of 2. The control run yields a global isoprene source strength of 451 TgC yr1 that increases by 30 in the artificial absence of plant water stress and by 55 for potential natural vegetation.

photosynthesis↗

DOE OSTI2022

An agent-based modeling tool supporting bioenergy and bio-product community communication regarding cellulosic bioeconomy development

The emergence of the cellulosic bioeconomy requires not only adequate technological, economic, and policy advances, but also effective communication and coordination among the multiple stakeholders in the bioeconomy community. Aiming to facilitate stakeholder communication and collaboration for cellulosic bioeconomy growth, an agent-based model is developed as a community communication tool in this study. The tool simulates the behaviors and interactions of key stakeholders, as well as the responses and interactions between the stakeholders and biophysical, socioeconomic, and environmental conditions. The agent behavior rules are developed and validated based on behavior and economic theories and information attained from a stakeholder focus group study and a land use survey. A pilot study in a Central Illinois watershed shows stakeholder synergies, i.e., positive feedback loops across multiple stakeholders. The modeling tool's role in facilitating community communication is demonstrated via the focus group study. A comparison of policy scenarios suggests that the cellulosic bioeconomy development is fastest under a portfolio of policies combining the views of the multiple stakeholders. Critically, subsidy for small-scale bio-facilities is essential as it rapidly initializes an early market for cellulosic feedstocks and the adoption of Miscanthus. As a result, the communication tool is applied to bringing stakeholders and researchers together to develop shared visions, assess barriers, and explore solution portfolios to initialize and speed up the regional cellulosic bioeconomy.

09 BIOMASS FUELS↗