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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Intermediate-state-trapped mutants pinpoint G protein-coupled receptor conformational allostery

Understanding the roles of intermediate states in signaling is pivotal to unraveling the activation processes of G protein-coupled receptors (GPCRs). However, the field is still struggling to define these conformational states with sufficient resolution to study their individual functions. Here, we demonstrate the feasibility of enriching the populations of discrete states via conformation-biased mutants. These mutants adopt distinct distributions among five states that lie along the activation pathway of adenosine A 2A receptor (A 2A R), a class A GPCR. Our study reveals a structurally conserved cation-π lock between transmembrane helix VI (TM6) and Helix8 that regulates cytoplasmic cavity opening as a “gatekeeper” for G protein penetration. A GPCR activation process based on the well-discerned conformational states is thus proposed, allosterically micro-modulated by the cation-π lock and a previously well-defined ionic interaction between TM3 and TM6. Intermediate-state-trapped mutants will also provide useful information in relation to receptor-G protein signal transduction.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2006

A Coupled GCM-Cloud Resolving Modeling System to Study Precipitation Processes

Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that cloud resolving models (CRMs) agree with observations better than traditional single column models in simulating various types of clouds and cloud systems from different geographic locations. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloud-scale model (termed a super-parameterization or multi-scale modeling framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage and the use of a CRM will allow for better and more sophisticated physical parameterization. NASA Satellite and field campaign cloud related data sets can provide initial conditions as well as validation for both the MMF and CRMs. Also we have implemented a Land Information System (LIS that includes the CLM and NOAH land surface models into the MMF. The Goddard MMF is based on the 2D Goddard Cumulus Ensemble (GCE) model and the Goddard finite volume general circulation model (fvGCM) This modeling system has been applied and tested its performance for two different climate scenarios, El Nino (1998) and La Nina (1999). The coupled new modeling system produced more realistic propagation and intensity of tropical rainfall systems and intraseasonal oscillations, and diurnal variation of precipitation that are very difficult to forecast using even the state-of-the-art GCMs. In this talk I will present: (1) a brief review on GCE model and its applications on precipitation processes (both Microphysical and land processes) and (2) The Goddard MMF and the Major difference between two existing MMFs (CSU MMF and Goddard MMF) and preliminary results (the comparison with traditional GCMs).

Tao, Wei-Kuo↗
DOE OSTI2026

Model‐Based Interpretation of Solute Exports and Carbon Partitioning During Shale Weathering in a Mountainous Hillslope

The weathering of sedimentary rocks in high-elevation catchments influences freshwater quality and the global carbon cycle. While individual biogeochemical mechanisms involved in this process are relatively well understood, quantifying their contributions to solute export and carbon fluxes under natural, transient conditions remains challenging. Here, we implement a numerical multidimensional and multiphase model to simulate coupled hydrological and biogeochemical processes in a shale-underlain, snow-dominated hillslope in the Rocky Mountains, Colorado. The model captures the dynamic interplay between soil respiration, mineral weathering, and climate-driven hydrological forcing, reproducing observed soil CO 2 dynamics, groundwater chemistry, and subsurface flow. Our results reveal that seasonal snowmelt enhances carbonate weathering by promoting the infiltration of CO 2 -rich water to depth, while pyrite oxidation is primarily sensitive to low water saturation that facilitates O 2 diffusion through the regolith. Topography modulates the spatial distribution of shale weathering, as steeper slopes enhance lateral drainage, favoring the delivery of reactants to greater depths. While shale weathering at our site acts as a transient carbon sink, with silicates and carbonates buffering acidity and promoting atmospheric CO 2 consumption (1% of soil-derived CO 2 ), the exported dissolved inorganic carbon is predominantly geogenic (∼73%). Consequently, when accounting for long-term marine carbonate precipitation. The current weathering regime represents a net source of carbon to the atmosphere. The oxidation of pyrite and petrogenic organic carbon together release approximately 0.9 mol·m −2 ·yr −1 of CO 2 . Our findings highlight the role of topography, hydroclimate, and the coupling between acid-base reactions in shaping the carbon balance and the solute exports in mountainous critical zones.

carbon cycling↗
DOE OSTI2025

Foliar element determination from field survey in association with the National Ecological Observatory Network Airborne Observation Platform survey, East River, Colorado 2018

The purpose of this dataset is to support research aimed at understanding the coupling between hydrologic and biogeochemical processes at watershed scale, particularly the relationship between aboveground vegetation characteristics and subsurface soil properties. These data are intended to inform and calibrate models of catchment-scale biogeochemical fluxes, including rock-derived nutrient cycling, and they were procured to address the following questions: (1) What is the distribution of vegetation characteristics across the study catchments? (2) Are foliar concentrations of rock-derived nutrients related to underlying lithology and soil availability, or are these signals masked by biotic nutrient cycling and retention processes?This data package contains foliar elemental data collected during the 2018 National Ecological Observatory Networks (NEON) Airborne Observation Platform (AOP) imaging spectroscopy and lidar surveys in Gunnison County, Colorado. Folair samples were collected across the East River, Washington Gulch, Slate River, and Coal Creek watersheds and contain a mixture of vegetation including meadow, shrub, and tree foliar samples. The samples were processed using aqua regia digestion and analyzed for elemental determination on inductively coupled plasma optical emission spectrometry (ICP-OES).The data package includes: (1) raw foliar elemental data files in CSV and PDF formats, (2) quality control certificates in PDF format, and (3) an aggregated CSV file containing all elemental measurements compiled across samples. No specialized software is required to access or use these files.

2018 National Ecological Observatory Network Campa↗
NASA NTRS1979

Magnetic field reconnection

A reasonably detailed description is obtained of the current status of our understanding of magnetic field reconnection. The picture that emerges is of a process, simple in concept but extremely complicated and multifaceted in detail. Nonlinear MHD processes in the external flow region, governed by distant boundary conditions, are coupled to nonlinear microscopic plasma processes in the diffusion region, in a manner not clearly understood. It appears that reconnection may operate in entirely different ways for different plasma parameters and different external boundary conditions. Steady reconnection may be allowed in some cases, forbidden in others, with intermediate situations involving impulsive or pulsative events.

Sonnerup, U. O.↗
DOE OSTI2026

Collisionless Larmor coupling and blob formation in a laser-plasma expanding into a magnetized ambient plasma

Collisionless Larmor coupling is a fundamental process in space and astrophysical plasmas that enables momentum transfer between an expanding plasma and a magnetized ambient medium. Here, in this paper, we report on the laboratory experimental study of Larmor coupling leading to the formation of a plasma blob associated with a laser-driven, super-Alfvénic plasma flow on the Large Plasma Device at the University of California, Los Angeles. The high-repetition rate enables systematic spatial and temporal scans of the plasma evolution using Doppler spectroscopy, as well as measurements of the magnetic field, electrostatic field, and self-emission of both debris and ambient ions using filtered imaging. We observe the self-focusing of the laser-produced plasma and the formation of a secondary diamagnetic cavity associated with a blob composed of background ions. Doppler spectroscopy reveals the transverse velocity distribution of the background ions, providing direct evidence of ion energization via Larmor coupling. The systematic spatial and temporal scans enabled by the high-repetition-rate experiment allow for a detailed characterization of the ion dynamics. These experimental observations are supported by numerical simulations that provide more insight into the kinetic-scale physics associated with blob formation as well as the role of the ambient plasma density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Vibronic coupling in energy transfer dynamics and two-dimensional electronic–vibrational spectra

We introduce a heterodimer model in which multiple mechanisms of vibronic coupling and their impact on energy transfer can be explicitly studied. We consider vibronic coupling that arises through either Franck-Condon activity in which each site in the heterodimer has a local electron-phonon coupling or Herzberg-Teller activity in which the transition dipole moment coupling the sites has an explicit vibrational mode-dependence. We have computed two-dimensional electronic-vibrational (2DEV) spectra for this model while varying the magnitude of these two effects and find that 2DEV spectra contain static and dynamic signatures of both types of vibronic coupling. Franck-Condon activity emerges through a change in the observed excitonic structure, while Herzberg-Teller activity is evident in the appearance of significant side-band transitions that mimic the lower-energy excitonic structure. A comparison of quantum beating patterns obtained from analysis of the simulated 2DEV spectra shows that this technique can report on the mechanism of energy transfer, elucidating a means of experimentally determining the role of specific vibronic coupling mechanisms in such processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

LEGION: Lightweight Expandable Group of Independently Operating Nodes

LEGION is a lightweight C-language software library that enables distributed asynchronous data processing with a loosely coupled set of compute nodes. Loosely coupled means that a node can offer itself in service to a larger task at any time and can withdraw itself from service at any time, provided it is not actively engaged in an assignment. The main program, i.e., the one attempting to solve the larger task, does not need to know up front which nodes will be available, how many nodes will be available, or at what times the nodes will be available, which is normally the case in a "volunteer computing" framework. The LEGION software accomplishes its goals by providing message-based, inter-process communication similar to MPI (message passing interface), but without the tight coupling requirements. The software is lightweight and easy to install as it is written in standard C with no exotic library dependencies. LEGION has been demonstrated in a challenging planetary science application in which a machine learning system is used in closed-loop fashion to efficiently explore the input parameter space of a complex numerical simulation. The machine learning system decides which jobs to run through the simulator; then, through LEGION calls, the system farms those jobs out to a collection of compute nodes, retrieves the job results as they become available, and updates a predictive model of how the simulator maps inputs to outputs. The machine learning system decides which new set of jobs would be most informative to run given the results so far; this basic loop is repeated until sufficient insight into the physical system modeled by the simulator is obtained.

Burl, Michael C.↗
NASA NTRS2007

Plasmonic Antenna Coupling for QWIPs

In a proposed scheme for coupling light into a quantum-well infrared photodetector (QWIP), an antenna or an array of antennas made of a suitable metal would be fabricated on the face of what would otherwise be a standard QWIP. This or any such coupling scheme is required to effect polarization conversion: Light incident perpendicularly to the face is necessarily polarized in the plane of the face, whereas, as a matter of fundamental electrodynamics and related quantum selection rules, light must have a non-zero component of perpendicular polarization in order to be absorbed in the photodetection process. In a prior coupling scheme, gratings in the form of surface corrugations diffract normally gles, thereby imparting some perpendicular polarization. Unfortunately, the corrugation- fabrication process increases the overall nonuniformity of a large QWIP array. The proposed scheme is an alternative to the use of surface corrugations.

Hong, John↗
DOE OSTI2022

BioRT-Flux-PIHM v1.0: a biogeochemical reactive transport model at the watershed scale

Watersheds are the fundamental Earth surface functioning units that connect the land to aquatic systems. Many watershed-scale models represent hydrological processes but not biogeochemical reactive transport processes. This has limited our capability to understand and predict solute export, water chemistry and quality, and Earth system response to changing climate and anthropogenic conditions. Here we present a recently developed BioRT-Flux-PIHM (BioRT hereafter) v1.0, a watershed-scale biogeochemical reactive transport model. The model augments the previously developed RT-Flux-PIHM that integrates land-surface interactions, surface hydrology, and abiotic geochemical reactions. It enables the simulation of (1) shallow and deep-water partitioning to represent surface runoff, shallow soil water, and deeper groundwater and of (2) biotic processes including plant uptake, soil respiration, and nutrient transformation. The reactive transport part of the code has been verified against the widely used reactive transport code CrunchTope. BioRT-Flux-PIHM v1.0 has recently been applied in multiple watersheds under diverse climate, vegetation, and geological conditions. This paper briefly introduces the governing equations and model structure with a focus on new aspects of the model. It also showcases one hydrology example that simulates shallow and deep-water interactions and two biogeochemical examples relevant to nitrate and dissolved organic carbon (DOC). These examples are illustrated in two simulation modes of complexity. One is the spatially lumped mode (i.e., two land cells connected by one river segment) that focuses on processes and average behavior of a watershed. Another is the spatially distributed mode (i.e., hundreds of cells) that includes details of topography, land cover, and soil properties. Whereas the spatially lumped mode represents averaged properties and processes and temporal variations, the spatially distributed mode can be used to understand the impacts of spatial structure and identify hot spots of biogeochemical reactions. The model can be used to mechanistically understand coupled hydrological and biogeochemical processes under gradients of climate, vegetation, geology, and land use conditions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1990

Decomposing a complex design problem using CLIPS

Many engineering systems are large and multidisciplinary. Before the design of such complex systems can begin, much time and money are invested in determining the possible couplings among the participating subsystems and their parts. For designs based on existing concepts, like commercial aircraft design, the subsystems and their couplings are usually well-established. However, for designs based on novel concepts, like large space platforms, the determination of the subsystems, couplings, and participating disciplines is an important task. Moreover, this task must be repeated as new information becomes available or as the design specifications change. Determining the subsystems is not an easy, straightforward process and often important couplings are overlooked. The design manager must know how to divide the design work among the design teams so that changes in one subsystem will have predictable effects on other subsystems. The resulting subsystems must be ordered into a hierarchical structure before the planning documents and milestones of the design project are set. The success of a design project often depends on the wise choice of design variables, constraints, objective functions, and the partitioning of these among the design teams. Very few tools are available to aid the design manager in determining the hierarchical structure of a design problem and assist in making these decisions.

Rogers, James L.↗
NASA NTRS1977

Charge-coupled device data processor for an airborne imaging radar system

Processing of raw analog echo data from synthetic aperture radar receiver into images on board an airborne radar platform is discussed. Processing is made feasible by utilizing charge-coupled devices (CCD). CCD circuits are utilized to perform input sampling, presumming, range correlation and azimuth correlation in the analog domain. These radar data processing functions are implemented for single-look or multiple-look imaging radar systems.

Arens, W. E.↗
NASA NTRS1993

Ignition and subsequent flame spread over a thin cellulosic material

Both ignition and flame spread on solid fuels are processes that not only are of considerable scientific interest but that also have important fire safety applications. Both types of processes, ignition and flame spread, are complicated by strong coupling between chemical reactions and transport processes, not only in the gas phase but also in the condensed phase. In most previous studies, ignition and flame spread were studied separately with the result that there has been little understanding of the transition from ignition to flame spread. In fire safety applications this transition is crucial to determine whether a fire will be limited to a localized, temporary burn or will transition into a growth mode with a potential to become a large fire. In order to understand this transition, the transient mechanisms of ignition and subsequent flame spread must be studied. However, there have been no definitive experimental or modeling studies, because of the complexity of the flow motion generated by buoyancy near the heated sample surface. One must solve the full Navier-Stokes equations over an extended region to represent accurately the highly unstable buoyant plume and entrainment of surrounding gas from far away. In order to avoid the complicated nature of the starting plume problem under normal gravity, previous detailed radiative ignition models were assumed to be one-dimensional or were applied at a stagnation point. Thus, these models cannot be extended to include the transition to flame spread. The mismatch between experimental and calculated geometries means that theories cannot be compared directly with experimental results in normal gravity. To overcome the above difficulty, theoretical results obtained without buoyancy can be directly compared with experimental data measured in a microgravity environment. Thus, the objective of this study is to develop a theoretical model for ignition and the transition to flame spread and to make predictions using the thermal and chemical characteristics of a cellulosic material which are measured in normal gravity.

Nakabe, Kazuyoshi↗
DOE OSTI2024

Upgrading carbon monoxide to bioplastics via integrated electrochemical reduction and biosynthesis

It is challenging to obtain high-value hydrocarbons that are longer than C 3 via electrochemical CO 2 /CO reduction. Integrating electrochemical CO 2 /CO electrolysers with a downstream bioreactor is one solution for obtaining high-value long-chain products, but the electrolytes in these two systems are mismatched, preventing smooth integration. Furthermore we demonstrate a porous solid electrolyte reactor that produces highly selective and electrolyte-free acetate and couple it with a biosynthesis system for generating C 4+ polyhydroxybutyrate bioplastic. A finely tuned electrolyte containing biocompatible salt medium with acetate can be directly injected into the downstream bioreactor without any separation or salt-mixing processes. In the optimized coupled platform, Ralstonia eutropha bacteria can grow with acetate generated from the CO electrocatalytic reduction reactor, and produce bioplastic as the final value-added product.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Coupling of Spark Plasma Sintering with Advanced Modeling to Enable Process Scale-Up: Presentation to DOE-NE [Slides]

The research goal of this project is to develop at Idaho National Laboratory (INL) a first-of-its-kind Multiphysics Object-Oriented Simulation Environment (MOOSE)-based, multiscale, multiphysics spark plasma sintering (SPS) modeling and simulation code application, termed “Freya.” Freya will simulate the thermo-mechanical-electrical aspects of the SPS fabrication process and will be paired with lower length scale sub-models, such as phase-field, to predict the resulting microstructure. SPS is an advanced manufacturing process that can be used to solve a variety of material manufacturing challenges; however, this process is an extremely challenging problem for modeling and simulation. The SPS process is inherently multiphysics and multi-scale, with the macroscale electro-thermo-mechanical behavior linked intricately to the microstructure evolution of the part being sintered. Accurate modeling and simulation tools, specifically geared towards the SPS process, are needed to predict the influence of the multiple variables involved in the manufacturing process. Modeling and simulation accuracy is achieved and demonstrated through comparison to multiple validation experiments. The validation efforts for Freya include both separate effects and complete multiphysics SPS process experiments. One of the key benefits this Laboratory Directed Research & Development (LDRD) project offers stems from the emphasis placed on experimental validation of the Freya models, both on the individual length scales and of the final coupled multiscale multiphysics simulations. Experimental validation of Freya’s multiscale coupling capability provides the technical credibility necessary for potential future industry and research partners to accept the simulation predictions.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Intrinsic Coupled Ocean-Atmosphere Modes of the Asian Summer Monsoon: A Re-assessment of Monsoon-ENSO Relationships

Using global rainfall and sea surface temperature (SST) data for the past two decades (1979-1998), we have investigated the intrinsic modes of Asian summer monsoon (ASM) and ENSO co-variability. Three recurring ASM rainfall-SST coupled modes were identified. The first is a basin scale mode that features SST and rainfall variability over the entire tropics (including the ASM region), identifiable with those occurring during El Nino or La Nina. This mode is further characterized by a pronounced biennial variation in ASM rainfall and SST associated with fluctuations of the anomalous Walker circulation that occur during El Nino/La Nina transitions. The second mode comprises mixed regional and basin-scale rainfall and SST signals, with pronounced intraseasonal and interannual variabilities. This mode features a SST pattern associated with a developing La Nina, with a pronounced low level anticyclone in the subtropics of the western Pacific off the coast of East Asia. The third mode depicts an east-west rainfall and SST dipole across the southern equatorial Indian Ocean, most likely stemming from coupled ocean-atmosphere processes within the ASM region. This mode also possesses a decadal time scale and a linear trend, which are not associated with El Nino/La Nina variability. Possible causes of year-to-year rainfall variability over the ASM and sub-regions have been evaluated from a reconstruction of the observed rainfall from singular eigenvectors of the coupled modes. It is found that while basin-scale SST can account for portions of ASM rainfall variability during ENSO events (up to 60% in 1998), regional processes can accounts up to 20-25% of the rainfall variability in typical non-ENSO years. Stronger monsoon-ENSO relationship tends to occur in the boreal summer immediately preceding a pronounced La Nina, i.e., 1998, 1988 and 1983. Based on these results, we discuss the possible impacts of the ASM on ENSO variability via the west Pacific anticyclone and articulate a hypothesis that anomalous wind forcings derived from the anticyclone may be instrumental in inducing a strong biennial modulation to natural ENSO cycles.

Lau, K.-M.↗