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ABINIT: Overview and focus on selected capabilities

ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

74 ATOMIC AND MOLECULAR PHYSICS↗

Web-based Preprocessing and Visualization of 3D FIB Tomography Data for Nuclear Fuel Characterization

Three-dimensional (3D) focused ion beam (FIB) tomography enables reconstruction of internal nuclear fuel features that can't be fully evaluated through surface imaging alone. This capability supports characterization of fuel constituents and defects under thermal and irradiation conditions relevant to microreactor development. However, large tomography datasets can create data-handling, loading, and visualization challenges, especially when image-stack preparation and file conversion must be completed with separate tools. The Computational Ultraspatial Tomography Toolkit for High-Resolution Object Analysis Tools (CUTTRHOAT) is an open-source web application being developed to display FIB tomography datasets available through the Nuclear Research Data System (NRDS). The current alpha version requires prepared HDF5 datasets and has limited integrated data-preparation capabilities. This project improves CUTTHROAT by adding dataset-folder selection, automatic input detection, dataset scanning, missing-slice identification, blank-slice insertion, and image-stack-to-HDF5 conversion. Two applications will be compared: the baseline CUTTHROAT alpha workflow and the updated application containing the integrated data-handling and preprocessing functions. Evaluation will consider dataset detection accuracy, conversion success, loading time, rendering responsiveness, application stability, and user interaction. Preliminary results demonstrate successful loading of existing HDF5 files and converted image stacks, while testing also identified performance reductions caused by excessive blank-slice generation. The updated workflow reduces reliance on external preparation tools and supports more direct movement from image stacks to color-code 3D visualization. Future work includes refining missing-slice handling, integrating additional preprocessing functions, like a denoising feature, parsing TIFF metadata for automatic voxel scaling, and adding manual X, Y, and Z voxel-spacing inputs for PNG and JPEG.

36 - MATERIALS SCIENCE↗

Magnetohydrodynamic MACH Code Used to Simulate Magnetoplasmadynamic Thrusters

The On-Board Propulsion program at the NASA Glenn Research Center is utilizing a state of-the-art numerical simulation to model the performance of high-power electromagnetic plasma thrusters. Such thrusters are envisioned for use in lunar and Mars cargo transport, piloted interplanetary expeditions, and deep-space robotic exploration of the solar system. The experimental portion of this program is described in reference 1. This article describes the numerical modeling program used to guide the experimental research. The synergistic use of numerical simulations and experimental research has spurred the rapid advancement of high-power thruster technologies for a variety of bold new NASA missions. From its inception as a U.S. Department of Defense code in the mid-1980's, the Multiblock Arbitrary Coordinate Hydromagnetic (MACH) simulation tool has been used by the plasma physics community to model a diverse range of plasma problems--including plasma opening switches, inertial confinement fusion concepts, compact toroid formation and acceleration, z-pinch implosion physics, laser-target interactions, and a variety of plasma thrusters. The MACH2 code used at Glenn is a time-dependent, two-dimensional, axisymmetric, multimaterial code with a multiblock structure. MACH3, a more recent three-dimensional version of the code, is currently undergoing beta tests. The MACH computational mesh moves in an arbitrary Lagrangian-Eulerian (ALE) fashion that allows the simulation of diffusive-dominated and dispersive-dominated problems, and the mesh can be refined via a variety of adaptive schemes to capture regions of varying characteristic scale. The mass continuity and momentum equations model a compressible viscous fluid, and three energy equations are used to simulate nonthermal equilibrium between electrons, ions, and the radiation field. Magnetic fields are modeled by an induction equation that includes resistive diffusion, the Hall effect, and a thermal source for magnetic fields. Various models of plasma resistivity are included, along with ablation models and multiport circuit solvers. The set of equations is closed using either an ideal gas or real equation of state.

Mikellides, Pavlos G.↗

TEAMER: Numerical Modeling and Optimization of the iProTech Pitching Inertial Pump (PIP) Wave Energy Converter (WEC)

This project focused on developing an automated workflow to evaluate and optimize the iProTech Pitching Inertial Pump (PIP) wave energy converter (WEC) using open-source Python packages and the MATLAB/Simulink tool, WEC-Sim. The process involved parameterizing key design variables, running time-domain simulations, and performing sensitivity analyses to determine their impact on power output. The workflow, designed for the PIP device, is generalized and can be extended to optimize other WECs that can be simulated in WEC-Sim. This work establishes a foundation for future time-domain-based WEC design optimizations. Included in this submission are all figures from the final report and the model inputs required to generate them. This includes Python scripts with inputs that produce the meshes, boundary element method (BEM) models, hydrodynamic coefficients, and the WEC-Sim models used for time-domain analyses. Although data for every single run is not included to save space, all of it can be reproduced using the provided models. Detailed instructions for setting up the environment and running the codes are also included.

16 TIDAL AND WAVE POWER↗

A Flang Plugin for Fortran Feature Characterization

As new compute systems are developed, there is still a need to compile and execute codes authored in Fortran on these leading edge systems. In order to achieve this, development of compilers that support the latest hardware is continuously under development. Though the specification of Fortran is extensive, it is helpful to compiler authors to be able to prioritize the development of key features in order to get certain codes deemed important, e.g., applications of interest to leadership computing facilities, executable on leading edge compute systems. Identifying key features though is largely done through querying software experts or users of the Fortran applications of interest, who then manually report what features are and are not present. This exercise can both time consuming and error prone. To automate this process, we present a compiler plugin to Flang, the Fortran frontend for LLVM. This plugin is a tool that operates on the parse tree representation generated by Flang and detects key features based on walking parse tree nodes that correspond to features of interest. We show the result of our tool on four applications, three of which were manually profiled by software experts. We show the discrepancies between our tool and the manual characterization of the three applications, as well as generate a characterization for an application not yet profiled. We intend to open-source our tool in order to invite the community to benefit from the tool and make contributions for other features.

Cabrera, Anthony [ORNL]↗

Rotational Raman-Based Temperature Measurements in a High-Velocity Turbulent Jet

Spontaneous rotational Raman scattering spectroscopy is used to acquire the first ever high quality, spatially-resolved measurements of the mean and root mean square (rms) temperature fluctuations in turbulent, high-velocity heated jets. Raman spectra in air were obtained across a matrix of radial and axial locations downstream from a 50 mm diameter nozzle operating from subsonic to supersonic conditions over a wide range of temperatures and Mach numbers, in accordance with the Tanna matrix frequently used in jet noise studies. These data were acquired in the hostile, high noise (115 dB) environment of a large scale open air test facility at NASA Glenn Research Center (GRC). Temperature estimates were determined by performing nonlinear least squares fitting of the single shot spectra to the theoretical rotational Stokes spectra of N2 and O2, using a custom in-house code developed specifically for this investigation. The laser employed in this study was a high energy, long-pulsed, frequency doubled Nd:YAG laser. One thousand single-shot spectra were acquired at each spatial coordinate. Mean temperature and rms temperature variations were calculated at each measurement location. Excellent agreement between the averaged and single-shot temperatures was observed with an accuracy better than 2.5 percent for temperature, and rms variations in temperature between +/-2.2 percent at 296 K and +/-4.5 percent at 850 K. The results of this and planned follow-on studies will support NASA GRC's development of physics-based jet noise prediction, turbulence modeling and aeroacoustic source modeling codes.

Randy J Locke↗

Rotational Raman-Based Temperature Measurements in a High-Velocity Turbulent Jet

Spontaneous rotational Raman scattering spectroscopy is used to acquire the first ever high quality, spatially-resolved measurements of the mean and root mean square (rms) temperature fluctuations in turbulent, high-velocity heated jets. Raman spectra in air were obtained across a matrix of radial and axial locations downstream from a 50 mm diameter nozzle operating from subsonic to supersonic conditions over a wide range of temperatures and Mach numbers, in accordance with the Tanna matrix frequently used in jet noise studies. These data were acquired in the hostile, high noise (115 dB) environment of a large scale open air test facility at NASA Glenn Research Center (GRC). Temperature estimates were determined by performing nonlinear least squares fitting of the single shot spectra to the theoretical rotational Stokes spectra of N2 and O2, using a custom in-house code developed specifically for this investigation. The laser employed in this study was a high energy, long-pulsed, frequency doubled Nd:YAG laser. One thousand single-shot spectra were acquired at each spatial coordinate. Mean temperature and rms temperature variations were calculated at each measurement location. Excellent agreement between the averaged and single-shot temperatures was observed with an accuracy better than 2.5 percent for temperature, and rms variations in temperature between +/-2.2 percent at 296 K and +/-4.5 percent at 850 K. The results of this and planned follow-on studies will support NASA GRC's development of physics-based jet noise prediction, turbulence modeling and aeroacoustic source modeling codes.

Randy J Locke↗

Pele: An Exascale-Ready Suite of Combustion Codes

High fidelity simulations of realistic combustion devices are extremely demanding computationally because of the requirements to capture complex fuel chemical decomposition, its intricate interactions with turbulent, often multiphase, flows, and the wide separation of space and time scales between the thin flame and the device boundaries. Software required to carry out such computations tends to be extremely complex, particularly when designed to exploit hardware accelerators, and can be difficult to port and maintain. We present Pele, a performance portable suite of tools for the simulation of combustion systems, including codes to evolve reactive multiphase configurations in the low Mach number and compressible flow regimes, along with a set of inter-compatible post processing and in situ analysis tools. The Pele suite of tools is built on top of the AMReX framework for block-structured adaptive mesh refinement, which provides efficient data structures and algorithms that enable the development of a wide variety of efficient mesh and particle based PDE integration schemes. A hierarchical MPI+X parallelism scheme supports CPU-only and accelerated architectures, where X can be OpenMP, CUDA, and HIP based approaches for intra-node computational work distribution. The algorithms and data structures underlying the Pele simulation and analysis tools are highly scalable and performant across a wide variety of high-performance computing platforms, including DOEs newest exascale-class machines, Frontier and Aurora. The simulation and analysis tools are fully documented and freely distributed as open source via GitHub. We present key algorithmic and software challenges, solution strategies, performance and resulting set of capabilities.

AMReX↗

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

We present an efficient, open-source formulation for coupled-cluster theory through perturbative triples with domain-based local pair natural orbitals [DLPNO-CCSD(T)]. Similar to the implementation of the DLPNO-CCSD(T) method found in the ORCA package, the most expensive integral generation and contraction steps associated with the CCSD(T) method are linear-scaling. In this work, we show that the t1-transformed Hamiltonian allows for a less complex algorithm when evaluating the local CCSD(T) energy without compromising efficiency or accuracy. Our algorithm yields sub-kJ mol−1 deviations for relative energies when compared with canonical CCSD(T), with typical errors being on the order of 0.1 kcal mol−1, using our TightPNO parameters. We extensively tested and optimized our algorithm and parameters for non-covalent interactions, which have been the most difficult interaction to model for orbital (PNO)-based methods historically. To highlight the capabilities of our code, we tested it on large water clusters, as well as insulin (787 atoms).

Chemistry↗

Tomo2Mesh: Fast Reconstruction and Visualization of Tomography Data in Mesh Format

Tomo2Mesh is an open-source project targeted towards real-time reconstruction, segmentation, and visualization of computed tomography (CT) data in mesh format. The CT reconstruction scheme is based on filtered back-projection of voxel subsets. The segmentation scheme uses a 3D convolutional neural network. To allow for fast, real-time reconstruction, voxel subsets are first identified by coarse reconstruction. The detail in specific regions of interest is improved through full reconstruction of voxel subsets in that region. Data structures are implemented to store and process voxel subsets. Finally, voxel data is labeled using connected components to detect disconnected regions such as voids whose morphological attributes (e.g., Feret diameter, principal axis orientation, local number density, size, etc.) can be measured also in real-time. Finally, a fast marching cubes implementation processes labeled voxel data into a triangular face mesh (vertices and faces) in .ply format for visualization in Paraview or other mesh visualization tools. The code provides a simple programming interface for detecting, classifying, and visualizing regions of interest based on morphology. For example, detected voids can be classified as round pores or extended cracks. Highly porous neighborhoods can be identified based on local number density. The mesh texture (or color) is assigned based these morphological attributes to allow smart visualization scenarios in real-time (e.g., show only long cracks). At the time of first release (July 2022), extraction of face mesh for visualization for raw CT data from a 2 megapixel camera would take between 1-5 minutes for most scenarios.

TEKAWADE, ANIKET↗

Skewering the silos: using Brick to enable portable analytics, modeling and controls in buildings

Nearly all large commercial buildings have heating, ventilation and air conditioning (HVAC) systems, lighting systems, safety and other systems controlled by a computer—a dedicated server with a building energy management system (BMS). However, these BMSs are proprietary with each building’s assets (that is, fans, valves, pumps, and their setpoints) named and coded uniquely by the BMS vendor or engineer; building analytics and control algorithms are written specific to the assets and the building. Thus, any control updates or analytics to improve building performance—especially critical to reduce greenhouse emissions or improve load flexibility—are labor intensive and costly. The Brick schema was developed so the same analysis or control algorithms can work on a variety of buildings if each is digitally represented in a Brick data model. The goal of this project was to further the development of Brick to extend it beyond an academic project with demonstrated success in a small field study, to a practical choice for industrial and commercial stakeholders seeking to realize value from building data. To do this, we executed four objectives: (1) expand the Brick schema including its modeling capabilities and vocabulary, (2) develop tools for integrating Brick with existing digital technologies and representations in buildings, (3) develop an open-source analytics platform to facilitate use of Brick in delivering data value, and (4) demonstrate Brick-driven analytics and controls in real settings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NRAP-Open-IAM: Generic Aquifer Component Development and Testing

The Generic Aquifer Model calculates the concentrations of dissolved salt and dissolved CO 2 surrounding a leaking legacy well. The Generic Aquifer model can also estimate the size of an “impact plume” where concentration changes exceed user-specified thresholds. The model is a component of NRAP-Open-IAM, an open-source Integrated Assessment Model (IAM) developed by the National Risk Assessment Partnership (NRAP) to perform risk assessment for geologic CO 2 storage. The input parameters were selected to cover a wide range of groundwater aquifers and leakage rates. The generic aquifer model was developed using a generative adversarial deep learning network, trained using a large synthetic dataset of STOMP multiphase flow simulations. The deep learning model predictions of dissolved salt and dissolved CO 2 in the aquifer compare well to the original STOMP simulation results. The extent of aquifer impacted by leaking CO 2 or brine is calculated using a user-defined mass fraction threshold. The aquifer impact volumes calculated based on STOMP simulation results compare well to those calculated based on the deep learning model. In a provided python script, gridded observation results from the generic aquifer component of NRAP-Open-IAM are converted to HDF5 format files for monitoring design with the DREAM code.

54 ENVIRONMENTAL SCIENCES↗

CLMM : a LSST-DESC cluster weak lensing mass modeling library for cosmology

ABSTRACT We present the v1.0 release of CLMM, an open source python library for the estimation of the weak lensing masses of clusters of galaxies. CLMM is designed as a stand-alone toolkit of building blocks to enable end-to-end analysis pipeline validation for upcoming cluster cosmology analyses such as the ones that will be performed by the Vera C. Rubin Legacy Survey of Space and Time-Dark Energy Science Collaboration (LSST-DESC). Its purpose is to serve as a flexible, easy-to-install, and easy-to-use interface for both weak lensing simulators and observers and can be applied to real and mock data to study the systematics affecting weak lensing mass reconstruction. At the core of CLMM are routines to model the weak lensing shear signal given the underlying mass distribution of galaxy clusters and a set of data operations to prepare the corresponding data vectors. The theoretical predictions rely on existing software, used as backends in the code, that have been thoroughly tested and cross-checked. Combined theoretical predictions and data can be used to constrain the mass distribution of galaxy clusters as demonstrated in a suite of example Jupyter Notebooks shipped with the software and also available in the extensive online documentation.

79 ASTRONOMY AND ASTROPHYSICS↗

Fermilab's Transition to Token Authentication

Fermilab is the first High Energy Physics institution to transition from X.509 user certificates to authentication tokens in production systems. All the experiments that Fermilab hosts are now using JSON Web Token (JWT) access tokens in their grid jobs. Many software components have been either updated or created for this transition, and most of the software is available to others as open source. The tokens are defined using the WLCG Common JWT Profile. Token attributes for all the tokens are stored in the Fermilab FERRY system which generates the configuration for the CILogon token issuer. High security-value refresh tokens are stored in Hashicorp Vault configured by htvault-config, and JWT access tokens are requested by the htgettoken client through its integration with HTCondor. The Fermilab job submission system jobsub was redesigned to be a lightweight wrapper around HTCondor. The grid workload management system GlideinWMS which is also based on HTCondor was updated to use tokens for pilot job submission. For automated job submissions a managed tokens service was created to reduce duplication of effort and knowledge of how to securely keep tokens active. The existing Fermilab file transfer tool ifdh was updated to work seamlessly with tokens, as well as the Fermilab POMS (Production Operations Management System) which is used to manage automatic job submission and the RCDS (Rapid Code Distribution System) which is used to distribute analysis code via the CernVM FileSystem. The dCache storage system was reconfigured to accept tokens for authentication in place of X.509 proxy certificates. As some services and sites have not yet implemented token support, proxy certificates are still sent with jobs for backwards compatibility, but some experiments are beginning to transition to stop using them.

Dykstra, Dave [Fermilab] (ORCID:0000000326539015)↗

Pseudonymization at Scale: OLCF’s Summit Usage Data Case Study

The analysis of vast amounts of data and the processing of complex computational jobs have traditionally relied upon high performance computing (HPC) systems, which offer reliable and efficient management of large-scale computational and data resources. Understanding these analyses’ needs is paramount for designing solutions that can lead to better science, and similarly, understanding the characteristics of the user behavior on those systems is important for improving user experiences on HPC systems. A common approach to gathering data about user behavior is to extract workload characteristics from system log data available only to system administrators. Recently at Oak Ridge Leadership Computing Facility (OLCF), however, we unveiled user behavior about the Summit supercomputer by collecting data from a user’s point of view with ordinary Unix commands.In this paper, we discuss the process, challenges, and lessons learned while preparing this dataset for publication and submission to an open data challenge. The original dataset contains personal identifiable information (PII) about the users of OLCF which needed be masked prior to publication, and we determined that anonymization, which scrubs PII completely, destroyed too much of the structure of the data to be interesting for the data challenge. We instead chose to pseudonymize the dataset, which reduced the linkability of the dataset to the users’ identities. Pseudonymization is significantly more computationally expensive than anonymization, and the size of our dataset, which is approximately 175 million lines of raw text, necessitated the development of a parallelized workflow that could be reused on different HPC machines. We demonstrate the scaling behavior of the workflow on two leadership class HPC systems at OLCF, and we show that we were able to bring the overall makespan time from an impractical 20+ hours on a single node down to around 2 hours. As a result of this work, we release the entire pseudonymized dataset and make the workflows and source code publicly available.

Maheshwari, Ketan↗

Implementation of a practical Markov chain Monte Carlo sampling algorithm in PyBioNetFit

Abstract Summary Bayesian inference in biological modeling commonly relies on Markov chain Monte Carlo (MCMC) sampling of a multidimensional and non-Gaussian posterior distribution that is not analytically tractable. Here, we present the implementation of a practical MCMC method in the open-source software package PyBioNetFit (PyBNF), which is designed to support parameterization of mathematical models for biological systems. The new MCMC method, am, incorporates an adaptive move proposal distribution. For warm starts, sampling can be initiated at a specified location in parameter space and with a multivariate Gaussian proposal distribution defined initially by a specified covariance matrix. Multiple chains can be generated in parallel using a computer cluster. We demonstrate that am can be used to successfully solve real-world Bayesian inference problems, including forecasting of new Coronavirus Disease 2019 case detection with Bayesian quantification of forecast uncertainty. Availability and implementation PyBNF version 1.1.9, the first stable release with am, is available at PyPI and can be installed using the pip package-management system on platforms that have a working installation of Python 3. PyBNF relies on libRoadRunner and BioNetGen for simulations (e.g. numerical integration of ordinary differential equations defined in SBML or BNGL files) and Dask.Distributed for task scheduling on Linux computer clusters. The Python source code can be freely downloaded/cloned from GitHub and used and modified under terms of the BSD-3 license (https://github.com/lanl/pybnf). Online documentation covering installation/usage is available (https://pybnf.readthedocs.io/en/latest/). A tutorial video is available on YouTube (https://www.youtube.com/watch?v=2aRqpqFOiS4&t=63s). Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

Analysis of simultaneous aerosol and ocean glint retrieval using multi-angle observations

Since early 2000, NASA's Multi-angle Imaging SpectroRadiometer (MISR) instrument has been performing remote sensing retrievals of aerosol optical properties from the polar-orbiting Terra spacecraft. A noteworthy aspect of MISR observations over the ocean is that, for much of the Earth, some of the multi-angle views have contributions from solar reflection by the ocean surface (glint, or glitter), while others do not. Aerosol retrieval algorithms often discard these glint-influenced observations because they can overwhelm the signal and are difficult to predict without knowledge of the (wind-speed-driven) ocean surface roughness. However, theoretical studies have shown that multi-angle observations of a location at geometries with and without reflected sun glint can be a rich source of information, sufficient to support simultaneous retrieval of both the aerosol state and the wind speed at the ocean surface. We are in the early stages of creating such an algorithm. In this paper, we describe our assessment of the appropriate level of parameterization for simultaneous aerosol and ocean surface property retrievals using sun glint. For this purpose, we use generalized nonlinear retrieval analysis (GENRA), an information content assessment (ICA) technique employing Bayesian inference, and simulations from the Ahmad–Fraser iterative radiative transfer code. We find that four parameters are suitable: aerosol optical depth (τ), particle size distribution (expressed as the fine mode fraction f of small particles in a bimodal size distribution), surface wind speed (w), and relative humidity (r, to define the aerosol water content and complex refractive index). None of these parameters define ocean optical properties, as we found that the aerosol state could be retrieved with the nine MISR near-infrared views alone, where the ocean body is strongly absorbing in the open ocean. We also found that retrieval capability varies with observation geometry and that as τ increases so does the ability to determine aerosol intensive optical properties (r and f, while it decreases for w). Increases in w decrease the ability to determine the true value of that parameter but have minimal impact on retrieval of aerosol properties. We explored the benefit of excluding the two most extreme MISR view angles for which radiative transfer with the plane-parallel approximation is less certain, but we found no advantage in doing so. Finally, the impact of treating wind speed as a scalar parameter, rather than as a two-parameter directional wind, was tested. While the simpler scalar model does contribute to overall aerosol uncertainty, it is not sufficiently large to justify the addition of another dimension to parameter space. An algorithm designed upon these principles is in development. It will be used to perform an atmospheric correction with MISR for coincident ocean color (OC) observations by the Moderate Resolution Imaging Spectroradiometer (MODIS) instrument, also on the NASA Terra spacecraft. Unlike MISR, MODIS is a single-view-angle instrument, but it has a more complete set of spectral channels ideal for determination of optical ocean properties. The atmospheric correction of MODIS OC data can therefore benefit from MISR aerosol retrievals. Furthermore, higher-spatial-resolution data from coincident MISR observations may also improve glint screening.

Kirk Knobelspiesse↗