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All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Introduction to Penelope

A formal program verification is a (mathematical) proof that a program executed according to its intended model meets some specification. This proves that the algorithm defined by the program is correct in the precise technical sense of being consistent with a particular specification. A program correct in this sense is free from a large and important class of errors, even though its behavior may still produce unintended results--either because the implementation of the programming language itself does not match the model of execution, or because the specification does not correctly express the user's intentions. Penelope is a prototype system for interactively developing and verifying programs that are written in a rich subset of sequential Ada. Penelope can be used to develop a program and its correctness proof incrementally, and in concert with one another. Incrementality is used in a number of ways to help make verification more tractable and more productive. For example, if an already-verified program is modified, one can attempt to prove the modified version by replaying and modifying the original verification. Penelope's specification language, Larch/Ada, belongs to the family of Larch interface languages. Larch/Ada scales up properly, in the sense that it is demonstrably sound to decompose a system hierarchically and reason locally about the implementation of each piece. Penelope has been applied in various demonstration projects--for specification (guidance control, distributed operating systems), verification (of off-the-shelf code), and formal development (by non-expert as well as expert users). Some features of Penelope have been embodied in Ada Wise, a lint-like non-interactive tool that warns of the potential for certain dynamic semantic errors in Ada programs.

Guaspari, David↗
NASA NTRS2012

System-of-Systems Technology-Portfolio-Analysis Tool

Advanced Technology Life-cycle Analysis System (ATLAS) is a system-of-systems technology-portfolio-analysis software tool. ATLAS affords capabilities to (1) compare estimates of the mass and cost of an engineering system based on competing technological concepts; (2) estimate life-cycle costs of an outer-space-exploration architecture for a specified technology portfolio; (3) collect data on state-of-the-art and forecasted technology performance, and on operations and programs; and (4) calculate an index of the relative programmatic value of a technology portfolio. ATLAS facilitates analysis by providing a library of analytical spreadsheet models for a variety of systems. A single analyst can assemble a representation of a system of systems from the models and build a technology portfolio. Each system model estimates mass, and life-cycle costs are estimated by a common set of cost models. Other components of ATLAS include graphical-user-interface (GUI) software, algorithms for calculating the aforementioned index, a technology database, a report generator, and a form generator for creating the GUI for the system models. At the time of this reporting, ATLAS is a prototype, embodied in Microsoft Excel and several thousand lines of Visual Basic for Applications that run on both Windows and Macintosh computers.

O'Neil, Daniel↗
NASA NTRS2010

Polarization Imaging Apparatus

A polarization imaging apparatus has shown promise as a prototype of instruments for medical imaging with contrast greater than that achievable by use of non-polarized light. The underlying principles of design and operation are derived from observations that light interacts with tissue ultrastructures that affect reflectance, scattering, absorption, and polarization of light. The apparatus utilizes high-speed electro-optical components for generating light properties and acquiring polarization images through aligned polarizers. These components include phase retarders made of OptoCeramic (registered TradeMark) material - a ceramic that has a high electro-optical coefficient. The apparatus includes a computer running a program that implements a novel algorithm for controlling the phase retarders, capturing image data, and computing the Stokes polarization images. Potential applications include imaging of superficial cancers and other skin lesions, early detection of diseased cells, and microscopic analysis of tissues. The high imaging speed of this apparatus could be beneficial for observing live cells or tissues, and could enable rapid identification of moving targets in astronomy and national defense. The apparatus could also be used as an analysis tool in material research and industrial processing.

Zou, Yingyin K.↗
NASA NTRS2004

Pre-Hardware Optimization and Implementation Of Fast Optics Closed Control Loop Algorithms

One of the main heritage tools used in scientific and engineering data spectrum analysis is the Fourier Integral Transform and its high performance digital equivalent - the Fast Fourier Transform (FFT). The FFT is particularly useful in two-dimensional (2-D) image processing (FFT2) within optical systems control. However, timing constraints of a fast optics closed control loop would require a supercomputer to run the software implementation of the FFT2 and its inverse, as well as other image processing representative algorithm, such as numerical image folding and fringe feature extraction. A laboratory supercomputer is not always available even for ground operations and is not feasible for a night project. However, the computationally intensive algorithms still warrant alternative implementation using reconfigurable computing technologies (RC) such as Digital Signal Processors (DSP) and Field Programmable Gate Arrays (FPGA), which provide low cost compact super-computing capabilities. We present a new RC hardware implementation and utilization architecture that significantly reduces the computational complexity of a few basic image-processing algorithm, such as FFT2, image folding and phase diversity for the NASA Solar Viewing Interferometer Prototype (SVIP) using a cluster of DSPs and FPGAs. The DSP cluster utilization architecture also assures avoidance of a single point of failure, while using commercially available hardware. This, combined with the control algorithms pre-hardware optimization, or the first time allows construction of image-based 800 Hertz (Hz) optics closed control loops on-board a spacecraft, based on the SVIP ground instrument. That spacecraft is the proposed Earth Atmosphere Solar Occultation Imager (EASI) to study greenhouse gases CO2, C2H, H2O, O3, O2, N2O from Lagrange-2 point in space. This paper provides an advanced insight into a new type of science capabilities for future space exploration missions based on on-board image processing for control and for robotics missions using vision sensors. It presents a top-level description of technologies required for the design and construction of SVIP and EASI and to advance the spatial-spectral imaging and large-scale space interferometry science and engineering.

Kizhner, Semion↗
NASA NTRS2017

Future ATM Concepts Evaluation Tool (FACET) Interface Control Document

This Interface Control Document (ICD) documents the airspace adaptation and air traffic inputs of NASA's Future ATM Concepts and Evaluation Tool (FACET). Its intended audience is the project manager, project team, development team, and stakeholders interested in interfacing with the system. FACET equips Air Traffic Management (ATM) researchers and service providers with a way to explore, develop and evaluate advanced air transportation concepts before they are field-tested and eventually deployed. FACET is a flexible software tool that is capable of quickly generating and analyzing thousands of aircraft trajectories. It provides researchers with a simulation environment for preliminary testing of advanced ATM concepts. Using aircraft performance profiles, airspace models, weather data, and flight schedules, the tool models trajectories for the climb, cruise, and descent phases of flight for each type of aircraft. An advanced graphical interface displays traffic patterns in two and three dimensions, under various current and projected conditions for specific airspace regions or over the entire continental United States. The system is able to simulate a full day's dynamic national airspace system (NAS) operations, model system uncertainty, measure the impact of different decision-makers in the NAS, and provide analysis of the results in graphical form, including sector, airport, fix, and airway usage statistics. NASA researchers test and analyze the system-wide impact of new traffic flow management algorithms under anticipated air traffic growth projections on the nation's air traffic system. In addition to modeling the airspace system for NASA research, FACET has also successfully transitioned into a valuable tool for operational use. Federal Aviation Administration (FAA) traffic flow managers and commercial airline dispatchers have used FACET technology for real-time operations planning. FACET integrates live air traffic data from FAA radar systems and weather data from the National Weather Service to summarize NAS performance. This information allows system operators to reroute flights around congested airspace and severe weather to maintain safety and minimize delay. FACET also supports the planning and post-operational evaluation of reroute strategies at the national level to maximize system efficiency. For the commercial airline passenger, strategic planning with FACET can result in fewer flight delays and cancellations. The performance capabilities of FACET are largely due to its architecture, which strikes a balance between flexibility and fidelity. FACET is capable of modeling the airspace operations for the continental United States, processing thousands of aircraft on a single computer. FACET was written in Java and C, enabling the portability of its software to a variety of operating systems. In addition, FACET was designed with a modular software architecture to facilitate rapid prototyping of diverse ATM concepts. Several advanced ATM concepts have already been implemented in FACET, including aircraft self-separation, prediction of aircraft demand and sector congestion, system-wide impact assessment of traffic flow management constraints, and wind-optimal routing.

FACET↗
NASA NTRS2016

Using Simulation to Analyze Acoustic Environments

One of the main projects that was worked on this semester was creating an acoustic model for the Advanced Space Suit in Comsol Multiphysics. The geometry tools built into the software were used to create an accurate model of the helmet and upper torso of the suit. After running the simulation, plots of the sound pressure level within the suit were produced, as seen below in Figure 1. These plots show significant nulls which should be avoided when placing microphones inside the suit. In the future, this model can be easily adapted to changes in the suit design to determine optimal microphone placements and other acoustic properties. Another major project was creating an acoustic diverter that will potentially be used to route audio into the Space Station's Node 1. The concept of the project was to create geometry to divert sound from a neighboring module, the US Lab, into Node 1. By doing this, no new audio equipment would need to be installed in Node 1. After creating an initial design for the diverter, analysis was performed in Comsol in order to determine how changes in geometry would affect acoustic performance, as shown in Figure 2. These results were used to produce a physical prototype diverter on a 3D printer. With the physical prototype, testing was conducted in an anechoic chamber to determine the true effectiveness of the design, as seen in Figure 3. The results from this testing have been compared to the Comsol simulation results to analyze how closely the Comsol results are to real-world performance. While the Comsol results do not seem to closely resemble the real world performance, this testing has provided valuable insight into how much trust can be placed in the results of Comsol simulations. A final project that was worked on during this tour was the Audio Interface Unit (AIU) design for the Orion program. The AIU is a small device that will be used for as an audio communication device both during launch and on-orbit. The unit will have functions including push-to-talk buttons and volume control. With this project, an existing design was modified based on prior feedback that had been received. With the modified design, I created a 3D printed prototype, shown in Figure 4, which was then used in suited evaluations performed by crew members. The feedback received from those evaluations will be utilized to help create the best possible Orion AIU. As a whole, a number of different interesting engineering projects were worked on over the course of this semester. For many of these projects, acoustic simulations provided valuable insight into how different environments would respond to sound. While work is still underway to verify the results of these simulations, the results are fascinating because of the interesting ways that sound waves interact with the environment. Going forward, it will be interesting to see how closely these results can be matched by real-world test data.

Wood, Eric J.↗
NASA NTRSDate not supplied

Blind Validation Study of PRICE TruePlanning and SEER-H

Two of the primary parametric costing tools used to estimate the development and production cost of future spacecraft hardware are PRICE TruePlanning by PRICE Systems, and System Estimation and Evaluation of Resources-Hardware (SEER-H) by Galorath. These are standard tools used by NASA and industry to estimate the cost of new aerospace hardware. This study is an independent verification of the accuracy of these tools and was originally published in 2018. The purpose of this presentation is to circulate the findings of that study among the NASA cost community. Both PRICE Systems and Galorath have completed internal validation studies of their parametric cost estimating tools; however, they only provided the results of the studies and did not detail the exact methods used to perform the validation. In the present study, cost estimators used PRICE TruePlanning and SEER-H to estimate the cost of twelve different past NASA science missions. The estimators were prevented from knowing the actual cost of the missions in an effort to minimize cognitive biases. In the present study, SEER-H had an average error of 23%, median error of -0.3%, with a standard deviation of 43%. PRICE had an average error of 52%, median error of 50%, and standard deviation of 45%. Nine of the twelve mission's actual costs fell within the 80% confidence interval of SEER's probabilistic estimates; however, none of the missions fell within PRICE’s confidence intervals. There were several factors independent of PRICE and SEER-H which may have affected the accuracy of the results in the present study including: uncertainty in the technical data used for the estimates, the methods used to estimate uncertainty in spacecraft component mass and numbers of prototypes, and the experience of the estimators.

SEER↗
NASA NTRS2005

Applications and Improvement of a Coupled, Global and Cloud-Resolving Modeling System

Recently Grabowski (2001) and Khairoutdinov and Randall (2001) have proposed the use of 2D CFWs as a "super parameterization" [or multi-scale modeling framework (MMF)] to represent cloud processes within atmospheric general circulation models (GCMs). In the MMF, a fine-resolution 2D CRM takes the place of the single-column parameterization used in conventional GCMs. A prototype Goddard MMF based on the 2D Goddard Cumulus Ensemble (GCE) model and the Goddard finite volume general circulation model (fvGCM) is now being developed. The prototype includes the fvGCM run at 2.50 x 20 horizontal resolution with 32 vertical layers from the surface to 1 mb and the 2D (x-z) GCE using 64 horizontal and 32 vertical grid points with 4 km horizontal resolution and a cyclic lateral boundary. The time step for the 2D GCE would be 15 seconds, and the fvGCM-GCE coupling frequency would be 30 minutes (i.e. the fvGCM physical time step). We have successfully developed an fvGCM-GCE coupler for this prototype. Because the vertical coordinate of the fvGCM (a terrain-following floating Lagrangian coordinate) is different from that of the GCE (a z coordinate), vertical interpolations between the two coordinates are needed in the coupler. In interpolating fields from the GCE to fvGCM, we use an existing fvGCM finite- volume piecewise parabolic mapping (PPM) algorithm, which conserves the mass, momentum, and total energy. A new finite-volume PPM algorithm, which conserves the mass, momentum and moist static energy in the z coordinate, is being developed for interpolating fields from the fvGCM to the GCE. In the meeting, we will discuss the major differences between the two MMFs (i.e., the CSU MMF and the Goddard MMF). We will also present performance and critical issues related to the MMFs. In addition, we will present multi-dimensional cloud datasets (i.e., a cloud data library) generated by the Goddard MMF that will be provided to the global modeling community to help improve the representation and performance of moist processes in climate models and to improve our understanding of cloud processes globally (the software tools needed to produce cloud statistics and to identify various types of clouds and cloud systems from both high-resolution satellite and model data will be also presented).

Tao, W.-K.↗
NASA NTRS2014

SpaceOps 2012 Plus 2: Social Tools to Simplify ISS Flight Control Communications and Log Keeping

A paper written for the SpaceOps 2012 Conference (Simplify ISS Flight Control Communications and Log Keeping via Social Tools and Techniques) identified three innovative concepts for real time flight control communications tools based on social mechanisms: a) Console Log Tool (CoLT) - A log keeping application at Marshall Space Flight Center's (MSFC) Payload Operations Integration Center (POIC) that provides "anywhere" access, comment and notifications features similar to those found in Social Networking Systems (SNS), b) Cross-Log Communication via Social Techniques - A concept from Johnsson Space Center's (JSC) Mission Control Center Houston (MCC-H) that would use microblogging's @tag and #tag protocols to make information/requests visible and/or discoverable in logs owned by @Destination addressees, and c) Communications Dashboard (CommDash) - A MSFC concept for a Facebook-like interface to visually integrate and manage basic console log content, text chat streams analogous to voice loops, text chat streams dedicated to particular conversations, generic and position-specific status displays/streams, and a graphically based hailing display. CoLT was deployed operationally at nearly the same time as SpaceOps 2012, the Cross- Log Communications idea is currently waiting for a champion to carry it forward, and CommDash was approved as a NASA Iinformation Technoloby (IT) Labs project. This paper discusses lessons learned from two years of actual CoLT operations, updates CommDash prototype development status, and discusses potential for using Cross-Log Communications in both MCC-H and/or POIC environments, and considers other ways for synergizing console applcations.

Cowart, Hugh S.↗
NASA NTRS1993

The dynamics of hydroponic crops for simulation studies of the CELSS initial reference configurations

During the past several years, the NASA Program in Controlled Ecological Life Support Systems (CELSS) has continued apace with crop research and logistic, technological, and scientific strides. These include the CELSS Test Facility planned for the space station and its prototype Engineering Development Unit, soon to be active at Ames Research Center (as well as the advanced crop growth research chamber at Ames); the large environmental growth chambers and the planned human test bed facility at Johnson Space Center; the NSCORT at Purdue with new candidate crops and diverse research into the CELSS components; the gas exchange data for soy, potatoes, and wheat from Kennedy Space Center (KSC); and the high-precision gas exchange data for wheat from Utah State University (USU). All these developments, taken together, speak to the need for crop modeling as a means to connect the findings of the crop physiologists with the engineers designing the system. A need also exists for crop modeling to analyze and predict the gas exchange data from the various locations to maximize the scientific yield from the experiments. One fruitful approach employs what has been called the 'energy cascade'. Useful as a basis for CELSS crop growth experimental design, the energy cascade as a generic modeling approach for CELSS crops is a featured accomplishment in this report. The energy cascade is a major tool for linking CELSS crop experiments to the system design. The energy cascade presented here can help collaborations between modelers and crop experimenters to develop the most fruitful experiments for pushing the limits of crop productivity. Furthermore, crop models using the energy cascade provide a natural means to compare, feature for feature, the crop growth components between different CELSS experiments, for example, at Utah State University and Kennedy Space Center.

Volk, Tyler↗
DOE OSTI2020

On the Computational Viability of Quantum Optimization for PMU Placement

Using optimal phasor measurement unit placement as a prototypical problem, we assess the computational viability of the current generation D-Wave Systems 2000Q quantum annealer for power systems design problems. We reformulate minimum dominating set for the annealer hardware, solve the reformulation for a standard set of IEEE test systems, and benchmark solution quality and time to solution against the CPLEX optimizer and simulated annealing. For some problem instances the 2000Q outpaces CPLEX. For instances where the 2000Q underperforms with respect to CPLEX and simulated annealing, we suggest hardware improvements for the next generation of quantum annealers.

hardware↗
DOE OSTI2024

ComStock™ 2024 Release 1 [SWR-19-33 and SWR-20-32]

ComStock™ is an NREL model of the U.S. commercial building stock. The model takes some building characteristics from the U.S. Department of Energy's (DOE's) Commercial Prototype Building Models and Commercial Reference Building. However, unlike many other building stock models, ComStock also combines these with a variety of additional public- and private-sector data sets. Collectively, this information provides high-fidelity building stock representation with a realistic diversity of building characteristics. This repository contains the source code used to build and execute ComStock models, including upgrade scenarios. In addition, the sampling of buildings characteristics used for the initial ComStock (V1.0) release is provided. The ComStock model is under active calibration and development, which is publicly visible on this repository. Execution of the ComStock workflow is managed through the buildstockbatch repository, a shared asset of ResStock™ and ComStock™ , specifically developed to scale to execution of tens of millions of simulations through multiple infrastructure providers. The dataset output from the initial ComStock (V1.0) release can be found at the accompanying ComStock data viewer website and additional information about ComStock found on the NREL Buildings Website. For more details about ongoing model development please consult the End Use Load Profiles website. ComStock is a direct result of the NREL residential stock modeling tool ResStock™ (recipient of a R&D100 award) and was inspired by the high-fidelity solar & storage adoption model dGen™. Additionally, this tool would not be possible without the decades of work undertaken by the OpenStudio® and EnergyPlus® visionaries and contributors, significant funding, feedback and support from the Los Angeles Department of Water and Power, and the Department of Energy's Building Technology Office ongoing support of and investment in building energy modeling software. is an analytic methodology for modeling the energy usage of the commercial building stock within the United States of America. The commercial building stock is represented through a sampling of complex probabilistic distributions of various features of interest for modeling energy usage within commercial buildings. Each sample from these distributions is converted into a building energy model based on the features of that specific sample. Each building energy model can be simulated as is, but additional changes can be made to the model through addition of energy conservation measures, component faults, or other desired alterations. The results of the simulations are then processed to provide insights for various stakeholders, including but not limited to policy makers, engineers, and marketers.

Horsey, Henry↗
NASA NTRS2005

Generating Solid Models from Topographical Data

A method of generating solid models of terrain involves the conversion of topographical data into a form useable by a rapid-prototyping (RP) machine. The method was developed to enable the use of the RP machine to make solid models of Martian terrain from Mars Orbiter laser-altimeter topographical data. The method is equally applicable to the generation of models of the terrains of other astronomical bodies, including other planets, asteroids, and Earth. Topographical data describe a terrain in terms of a set of three-dimensional coordinates [e.g., Cartesian (x,y,z) or polar (latitude, longitude, radius) coordinates] of points or nodes on the terrain surface. The input data for the RP machines are required to provide a three-dimensional description, not of a single surface, but of a volume in this case, a ground volume that underlies the terrain surface. The description is required to be in the form of triangular elements that connect the nodes of all the surfaces and that completely bound the volume, with no open areas, no overlap of triangles, and no extraneous geometric elements. The software used in the present model-generation method was written in IDL - an advanced programming language that affords a number of tools, including subroutines that triangularize surfaces. The software creates a volume from the topographical surface data by adding sides to the edges of the terrain surface and joining the sides with a bottom surface. Each of the sides is triangularized by use of IDL subroutines, and then the software searches for extraneous elements and removes them. Topographical data are usually presented in a grid corresponding to polar coordinates, so that a model generated from such data is equivalent to a topographical map in Mercator projection. However an RP machine is fully capable of including the curvature of a planetary body in a model that it makes. Therefore, the software also offers a capability to transform the topographical data to a projection onto a surface having a curvature corresponding to that of the surface of the modeled planet.

Keller, John W.↗
NASA NTRSDate not supplied

Using Mesh Networking for A Dynamic Lunar Internet of Things (Liot)

The purpose of this project is to evaluate the feasibility of an IEEE 802.11 mesh protocol for lunar surface computing. This standard for wireless networking boosts speed, dependability and range of wireless transmissions. The concept is to integrate sensors (such as deployed science instruments) or Astronaut tools (such as a handheld spectrometer) that communicate with a node on a common cell. The nodes can extend the range of the cell and can dynamically reconfigure the data routing in case of another node failure. All of the data in a cell pass through a modem that communicates with a distant base station across a 4G link. The application of mesh networking to a potential lunar surface network increases robustness and fault tolerance over a traditional single-point modem system. By demonstrating the basic capability of a mesh network, the student team has learned about issues with power, distance, thermal, dust, radiation, data processing, and communication problems applicable to the lunar surface. This knowledge can feed into future NASA requirements to improve the capability of a LunaNET implementation for the Artemis program. This project follows 10 years of successful collaboration between NASA ARES, Texas Space, Technology, Applications and Research (T STAR) and Texas A&M University in a Public, Private, Academic (PPA) Partnership. NASA funds T STAR to mentor undergraduate Capstone teams in the College of Engineering Department to design, built, and test prototypes meeting NASA requirements. TAMU faculty lead the student teams in their academic class, and NASA Subject Matter Experts (SMEs) provide T STAR and students insight on requirements evolution, prior design projects, and future development goals.

Lunar Mesh Networking↗
DOE OSTI2024

10 Boron-film-based gas detectors at ESS

The development of detectors for the European Spallation Source is an important parallel element to the effort put into the design and construction of the neutron source and instruments. The 10Boron-film-based detector developments that started over a decade ago as basic detector concepts have now reached technical maturity after intense prototyping work and numerous testing campaigns. Several of the ESS beamlines that will soon enter the commissioning phase started welcoming the detector systems built with the 10 B-film converter technology. The real-size demonstrators evolved in the last 2–3 years into a diverse suite of gas proportional counters for use in diffraction, reflectometry and small-angle scattering studies in spite of the operational complexity posed by the requirements for large-area coverage, low material budget and robustness for operation in the high-flux and high-radiation environment of ESS. The detectors are now being shipped to ESS or undergoing the last performance and calibration tests before being handed over to the instrument teams for installation in the host beamlines. A common feature of these detector systems is the very large number of readout channels that they are instrumented with in order to fulfill the demanding requirements for sensitivity, spatial resolution and count-rate capability. Across all of the detector types that will operate at ESS, the integration, testing and commissioning of the read-out technologies and software tools for data reduction, calibration and analysis are the focus of the detector and integration teams. These will yield a wealth of knowledge about their operation as well as initial results on the in-situ performance, a very important asset to ensure rapid commissioning of the detectors when neutrons from the ESS source become available. In this paper we will give an overview of the 10 B-film-based detector technologies included in the ESS detector suite that are currently facing the transition from the production phase to installation and integration with the other beamline components, which comes with its own specific challenges of both organizational and technical nature.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Internally Catalyzed Hydrogen Atom Transfer (I-CHAT)—A New Class of Reactions in Combustion Chemistry

The current paradigm of low-T combustion and autoignition of hydrocarbons is based on the sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the second oxygenation adduct (OOQOOH) is isomerized releasing an OH radical and a key ketohydroperoxide (KHP) intermediate. The subsequent homolytic dissociation of relatively weak O–O bonds in KHP generates two more radicals in the oxidation chain leading to ignition. Based on the recently introduced intramolecular “catalytic hydrogen atom transfer” mechanism (J. Phys. Chem. 2024, 128, 2169), abbreviated here as I-CHAT, we have identified a novel unimolecular decomposition channel for KHPs to form their classical isomers—enol hydroperoxides (EHP). The uncertainty in the contribution of enols is typically due to the high computed barriers for conventional (“direct”) keto–enol tautomerization. Remarkably, the I-CHAT dramatically reduces such barriers. The novel mechanism can be regarded as an intramolecular version of the intermolecular relay transfer of H-atoms mediated by an external molecule following the general classification of such processes (Catal. Rev.-Sci. Eng. 2014, 56, 403). Here, we present a detailed mechanistic and kinetic analysis of the I-CHAT-facilitated pathways applied to n-hexane, n-heptane, and n-pentane models as prototype molecules for gasoline, diesel, and hybrid rocket fuels. We particularly examined the formation kinetics and subsequent dissociation of the γ-enol-hydroperoxide isomer of the most abundant pentane-derived isomer γ-C5-KHP observed experimentally. To gain molecular-level insight into the I-CHAT catalysis, we have also explored the role of the internal catalyst moieties using truncated models. All applied models demonstrated a significant reduction in the isomerization barriers, primarily due to the decreased ring strain in transition states. In addition, the longer-range and sequential H-migration processes were also identified and illustrated via a combined double keto–enol conversion of heptane-2,6-diketo-4-hydroperoxide as a potential chain-branching model. To assess the possible impact of the I-CHAT channels on global fuel combustion characteristics, we performed a detailed kinetic analysis of the isomerization and decomposition of γ-C5-KHP comparing I-CHAT with key alternative reactions—direct dissociation and Korcek channels. Calculated rate parameters were implemented into a modified version of the n-pentane kinetic model developed earlier using RMG automated model generation tools (ACS Omega, 2023, 8, 4908). Simulations of ignition delay times revealed the significant effect of the new pathways, suggesting an important role of the I-CHAT pathways in the low-T combustion of large alkanes.

Biochemistry & Molecular Biology↗
DOE OSTI2022

Dynamic mode decomposition with core sketch

With the increase in collected data volumes, either from experimental measurements or high fidelity simulations, there is an ever-growing need to develop computationally efficient tools to process, analyze, and interpret these datasets. Modal analysis techniques have gained great interest due to their ability to identify patterns in the data and extract valuable information about the system being considered. Dynamic mode decomposition (DMD) relies on elements of the Koopman approximation theory to compute a set of modes, each associated with a fixed oscillation frequency and a decay/growth rate. Extracting these details from large datasets can be computationally expensive due to the need to implement singular value decomposition of the input data matrix. Sketching algorithms have become popular in numerical linear algebra where statistical theoretic approaches are utilized to reduce the cost of major operations. A sketch of a matrix is another matrix, which is significantly smaller, but still sufficiently approximates the original system. We put forth an efficient DMD framework, SketchyDMD, based on a core sketching algorithm that captures information about the range and corange (their mutual relationship) of input data. The proposed sketching-based framework can accelerate various portions of the DMD routines, compared to classical methods that operate directly on the raw input data. We conduct numerical experiments using the spherical shallow water equations as a prototypical model in the context of geophysical flows. In conclusion, we show that the proposed SketchyDMD is superior to existing randomized DMD methods that are based on capturing only the range of the input data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRSDate not supplied

Clinical Decision Support - Concepts of Operation

We are entering a new era in space exploration to return to the moon and explore Mars. These ambitious goals will require significant changes to in-flight and habitat medical care due to constraints on mass, volume, power, crew time and medical evacuation capabilities. These constraints make it absolutely necessary to develop transformative solutions using new technologies. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) pushes the boundary of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit by identifying and testing next-generation medical care and crew health maintenance technologies. The Clinical Decision Support (CDS) project addresses the gap Medical-701 within the Inflight Medical Conditions risk: Enhance medical capabilities within an exploration medical system. For long-duration, deep space missions, computational and data resources will play an important role in maintaining crew health, wellness and performance where the crew will need to be more self-reliant. The aim of the CDS project is to develop and provide recommended requirements for an in-vehicle CDSS that acts as an assistant for delivering optimal health and performance and medical care during exploration missions. The CDSS is envisioned as a software-based tool that will augment a crewmembers’ knowledge, skills and abilities to assist in decision-making and crew health and performance (CHP) management thus increasing CHP systems capabilities. The human interface will be context aware and lessen the cognitive load to assimilate and use information as well as combine large disparate data sets in such a manner that provides the crew with actionable insight to decisions related to crew medical, health and performance management. Crew autonomy will be provided through a CDS that presents knowledge and data in a context aware manner to augment a crew members’ knowledge, skills and abilities during the process of observation, orientation, decisions and action. The CDS project addresses the need for crew members to operate independently during long duration space exploration missions that require medical Levels of Care (LoC) V, the highest level specified by NASA-STD-3001 and described in more detail by the ExMC interpretation of LoC document (NASA/TM-2017-219290), where significant changes to in-flight and habitat medical care necessitate increasing crew autonomy in decision making and task performance. The CDS project will develop and test a series of iterative and increasingly more complex system prototypes. These annual demonstrations of the data system integration with the crew health and performance domain will inform exploration medical system requirements for an on-board Clinical Decision Support System (CDSS) through a series of use cases that guide CDS prototype functionality. CDS concepts are based on ExMC Concept of Operations documents (presented separately) and will highlight architecture extensibility to other more complex analyses and tests using core crew health and performance integrated data management, processing and visualization capabilities. This approach also establishes how externally developed analyses and approaches could be added to expand a clinical decision support system and thus highlight how a comprehensive system can be commercially and/or globally developed. The CDS project will build upon the concept of an integrated data management approach based on the Medical Data Architecture (MDA) project to more fully address challenges associated with in-flight and habitat medical, health and performance care due to constraints on mass, volume, power, crew time and medical evacuation capabilities required for medical LoC V. These requirements will be derived through systems engineering approaches and software prototype developments over the course of the multi-year CDS project to address crew health and performance decision-making and task performance, often autonomously executed by the crew, in a manner that is consistent with the appropriate medical level of care for the mission. This presentation will provide an overview of the vision for the CDS project and highlight the initial accomplishments in project planning, implementation and requirements identification in fiscal year 2020.

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