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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,693 records · Page 94

Optimal decision-making in high-throughput virtual screening pipelines

Screening large pools of molecular candidates to identify those with specific design criteria or targeted properties is demanding in various science and engineering domains. While a high-throughput virtual screening (HTVS) pipeline can provide efficient means to achieving this goal, its design and operation often rely on experts' intuition, potentially resulting in suboptimal performance. In this paper, we fill this critical gap by presenting a systematic framework that can maximize the return on computational investment (ROCI) of such HTVS campaigns. Based on various scenarios, we empirically validate the proposed framework and demonstrate its potential to accelerate scientific discoveries through optimal computational campaigns, especially in the context of virtual screening.

97 MATHEMATICS AND COMPUTING↗

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Here, using an OpenMP Application Programming Interface, the resolution-of-the-identity second-order Møller–Plesset perturbation (RI-MP2) method has been off-loaded onto graphical processing units (GPUs), both as a standalone method in the GAMESS electronic structure program and as an electron correlation energy component in the effective fragment molecular orbital (EFMO) framework. First, a new scheme has been proposed to maximize data digestion on GPUs that subsequently linearizes data transfer from central processing units (CPUs) to GPUs. Second, the GAMESS Fortran code has been interfaced with GPU numerical libraries (e.g., NVIDIA cuBLAS and cuSOLVER) for efficient matrix operations (e.g., matrix multiplication, matrix decomposition, and matrix inversion). The standalone GPU RI-MP2 code shows an increasing speedup of up to 7.5× using one NVIDIA V100 GPU with one IBM 42-core P9 CPU for calculations on fullerenes of increasing size from 40 to 260 carbon atoms using the 6-31G(d)/cc-pVDZ-RI basis sets. A single Summit node with six V100s can compute the RI-MP2 correlation energy of a cluster of 175 water molecules using the correlation consistent basis sets cc-pVDZ/cc-pVDZ-RI containing 4375 atomic orbitals and 14 700 auxiliary basis functions in ~0.85 h. In the EFMO framework, the GPU RI-MP2 component shows near linear scaling for a large number of V100s when computing the energy of an 1800-atom mesoporous silica nanoparticle in a bath of 4000 water molecules. The parallel efficiencies of the GPU RI-MP2 component with 2304 and 4608 V100s are 98.0% and 96.1%, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Retrofitting Las Vegas: Implementing Energy Efficiency in Two Las Vegas Test Homes

In 2009, the state of Nevada received nearly $40 million in Neighborhood Stabilization Funds from the Department of Housing and Urban Development to use to stabilize communities that have suffered from foreclosures and abandonment. In order to provide guidance to local officials and maximize how effectively this NSP funding is used in retrofitting homes, the CARB team provided design specifications, energy modeling, and technical support for the BARA team and its local partners—Better Building Performance, Nevada Energy Star Partners Green Alliance, and Home Free Nevada—for two retrofit test homes. One home demonstrated a modest retrofit and the other a deep energy retrofit. This report describes the retrofit packages, which were used as an educational experience for home performance professionals, building trades, remodelers, and the general public.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

EV Charging Infrastructure Roadmap

As highlighted in the U.S. Department of Energy’s EV Everywhere Grand Challenge, vehicle technology is advancing toward an objective to “… produce plug-in electric vehicles that are as affordable and convenient for the average American family as today’s gasoline-powered vehicles …” [1] by developing more efficient drivetrains, greater battery energy storage per dollar, and lighter-weight vehicle components and construction. With this technology advancement and improved vehicle performance, the objective for charging infrastructure is to promote vehicle adoption and maximize the number of electric miles driven. The EV Everywhere Charging Infrastructure Roadmap (hereafter referred to as Roadmap) looks forward and assumes that the technical challenges and vehicle performance improvements set forth in the EV Everywhere Grand Challenge will be met. The Roadmap identifies and prioritizes deployment of charging infrastructure in support of this charging infrastructure objective for the EV Everywhere Grand Challenge

33 ADVANCED PROPULSION SYSTEMS↗

Geocentric solar electric propulsion vehicle design.

Mission applications have been studied that use solar electric propulsion (SEP) to inject payloads into geocentric orbits. Two specific applications feasible with current technology are described that approximate practical bounds for the next decade. In the lower extreme, SEP is used on a Thor-Delta launched satellite to maximize the weight injected into synchronous orbits. In the other extreme, SEP is used in a reusable interorbital tug together with an all-chemical shuttle/tug transportation system. Different trajectory profiles are required to most efficiently accomplish the overall mission objectives in the two cases.

Harney, E. D.↗

Optimal thruster configurations for the GP-B spacecraft

Thruster locations and control schemes which make the most efficient use of the available propellant of a constant flow propulsion system are investigated. A set of three necessary and sufficient conditions are established for a thruster system to be optimal in the sense of maximizing the smallest magnitude force which can be generated by the thrusters. Analytical expressions are derived for the 'the envelope of least authority' which is defined as the smallest force magnitude versus moment magnitude which can be generated by any given thruster system. Several thruster configurations are proposed for the GP-B spacecraft and their performance is compared with respect to their envelopes of least authority. The results are applicable to any system composed of thrusters which saturate at some finite value.

Wiktor, P.↗

Design optimization of transonic airfoils

Numerical optimization procedures were considered for the design of airfoils in transonic flow based on the transonic small disturbance (TSD) and Euler equations. A sequential approximation optimization technique was implemented with an accurate approximation of the wave drag based on the Nixon's coordinate straining approach. A modification of the Euler surface boundary conditions was implemented in order to efficiently compute design sensitivities without remeshing the grid. Two effective design procedures producing converged designs in approximately 10 global iterations were developed: interchanging the role of the objective function and constraint and the direct lift maximization with move limits which were fixed absolute values of the design variables.

Joh, C.-Y.↗

Optimized design of a hypersonic nozzle

Conventional procedures for designing nozzles involve the design of an inviscid contour (using the method of characteristics) that is corrected with a displacement thickness calculated from boundary-layer theory. However, nozzles designed using this classical procedure have been shown to exhibit poor flow quality at Mach numbers characteristic of hypersonic applications. The nozzle to be designed will be a part of the NASA HYPULSE facility which is being used for hypervelocity flight research. Thus, the flow quality of the nozzle is a critical question that needs to be addressed. Design of nozzles for hypersonic applications requires a proper assessment of the effects of the thick boundary layer on the inviscid flowfield. Since the flow field is largely supersonic, the parabolized form of the Navier-Stokes (PNS) equations can be used. The requirement of a uniform flow at the exit plane of the nozzle can be used to define an objective function as part of an optimization procedure. The design procedure used in this study involves the coupling of a nonlinear (least-squares) optimization algorithm with an efficient, explicit PNS solver. The thick boundary layers growing on the walls of the nozzle limit the extent of the usable core region (region with uniform flow) for testing models (especially rectangular). In order to maximize the region of uniform flow, it was decided to have the exit plane of this nozzle to be (nearly) rectangular. Thus, an additional constraint on the nozzle shape resulted, namely the nozzle will have a shape transitioning from a circular one at the inlet to that of a rectangle at the exit. In order to provide for a smooth shape transition, the cross sectional contour of the nozzle is defined by a superellipse. The nozzle is taken to be a meter in length. The axial variations of the major and minor radii of the superellipse are governed by cubic splines. The design parameters are the coefficients of the splines associated with the local nozzle wall slopes. Extensive calculations have been made (with a three-dimensional Euler code) to understand the effects of various parameters such as location of the knot points of the spline function, different ways of characterizing the uniformity of the flow in the exit plane, as well as the effect of constraining the area of the nozzle to be invariant. Turbulent flow (measurements indicate that the flow at the nozzle inlet is turbulent) calculations are now being performed (with the inviscidly designed nozzle contours) to assess the flow quality.

Krishnamurthy, Ramesh↗

Measurement Protocols for In situ Analysis of Organic Compounds at Mars and Comets

The determination of the abundance and chemical and isotopic composition of organic molecules in comets and those that might be found in protected environments at Mars is a first step toward understanding prebiotic chemistries on these solar system bodies. While future sample return missions from Mars and comets will enable detailed chemical and isotopic analysis with a wide range of analytical techniques, precursor insitu investigations can complement these missions and facilitate the identification of optimal sites for sample return. Robust automated experiments that make efficient use of limited spacecraft power, mass, and data volume resources are required for use by insitu missions. Within these constraints we continue to explore a range of instrument techniques and measurement protocols that can maximize the return from such insitu investigations.

Mahaffy, P. R.↗

Measurement Protocols for In Situ Analysis of Organic Compounds at Mars and Comets

The determination of the abundance and chemical and isotopic composition of organic molecules in comets and those that might be found in protected environments at Mars is a first step toward understanding prebiotic chemistries on these solar system bodies. While future sample return missions from Mars and comets will enable detailed chemical and isotopic analysis with a wide range of analytical techniques, precursor insitu investigations can complement these missions and facilitate the identification of optimal sites for sample return. Robust automated experiments that make efficient use of limited spacecraft power, mass, and data volume resources are required for use by insitu missions. Within these constraints we continue to explore a range of instrument techniques and measurement protocols that can maximize the return from such insitu investigations.

Mahaffy, P. R.↗

History of POIC Capabilities and Limitations to Conduct International Space Station Payload Operations

Payload science operations on the International Space Station (ISS) have been conducted continuously twenty-four hours per day, 365 days a year beginning February, 2001 and continuing through present day. The Payload Operations Integration Center (POIC), located at the Marshall Space Flight Center in Huntsville, Alabama, has been a leader in integrating and managing NASA distributed payload operations. The ability to conduct science operations is a delicate balance of crew time, onboard vehicle resources, hardware up-mass to the vehicle, and ground based flight control team manpower. Over the span of the last ten years, the POIC flight control team size, function, and structure has been modified several times commensurate with the capabilities and limitations of the ISS program. As the ISS vehicle has been expanded and its systems changed throughout the assembly process, the resources available to conduct science and research have also changed. Likewise, as ISS program financial resources have demanded more efficiency from organizations across the program, utilization organizations have also had to adjust their functionality and structure to adapt accordingly. The POIC has responded to these often difficult challenges by adapting our team concept to maximize science research return within the utilization allocations and vehicle limitations that existed at the time. In some cases, the ISS and systems limitations became the limiting factor in conducting science. In other cases, the POIC structure and flight control team size were the limiting factors, so other constraints had to be put into place to assure successful science operations within the capabilities of the POIC. This paper will present the POIC flight control team organizational changes responding to significant events of the ISS and Shuttle programs.

Grimaldi, Rebecca↗

Spot and Runway Departure Advisor (SARDA)

Spot and Runway Departure Advisor (SARDA) is a decision support tool to assist airline ramp controllers and ATC tower controllers to manage traffic on the airport surface to significantly improve efficiency and predictability in surface operations. The core function of the tool is the runway scheduler which generates an optimal solution for runway sequence and schedule of departure aircraft, which would minimize system delay and maximize runway throughput. The presentation also discusses the latest status of NASA's current surface research through a collaboration with an airline partner, where a tool is developed for airline ramp operators to assist departure pushback operations. The presentation describes the concept of the SARDA tool and results from human-in-the-loop simulations conducted in 2012 for Dallas-Ft. Worth International Airport and 2014 for Charlotte airport ramp tower.

surface management↗

Overview: Spot and Runway Departure Advisor (SARDA)

Spot and Runway Departure Advisor (SARDA) is a decision support tool to assist airline ramp controllers and ATC tower controllers to manage traffic on the airport surface to significantly improve efficiency and predictability in surface operations. The core function of the tool is the runway scheduler which generates an optimal solution for runway sequence and schedule of departure aircraft, which would minimize system delay and maximize runway throughput. The presentation describes the concept of the SARDA tool and results from human-in-the-loop simulations conducted in 2012 for DallasFt. Worth International Airport. The presentation also explains the latest status of NASA's current surface research through a collaboration with an airline partner. The presentation concludes with a discussion on other on-going as well as future surface research.

decision support tool↗

Spot and Departure Runway Advisor (SARDA)

Spot and Runway Departure Advisor (SARDA) is a decision support tool to assist airline ramp controllers and ATC tower controllers to manage traffic on the airport surface to significantly improve efficiency and predictability in surface operations. The core function of the tool is the runway scheduler which generates an optimal solution for runway sequence and schedule of departure aircraft, which would minimize system delay and maximize runway throughput. The presentation describes the concept of the SARDA tool and results from human-in-the-loop simulations conducted in 2012 for Dallas-Ft. Worth International Airport. The presentation also discusses the latest status of NASA's current surface research through a collaboration with an airline partner, where a tool is developed for airline ramp operators to assist departure pushback operations.

Departure Schedule↗

Runtime Thread-Block Optimization for Custom Multistream CUDA Kernels for the Glenn Research Center Communication Analysis Suite

In preparation of the return of humans to the Moon with the coming Artemis missions, NASA scientists must evaluate proposed landing site locations for terrain and communications viability. The Glenn Research Center Communication Analysis Suite (GCAS) combines sophisticated communication network models with accurate lunar terrain to access sites across the Moon’s south pole. Given the importance of proper site selection to crew safety and mission success, many locations need to be analyzed resulting in a large computational load needing to be performed. To meet the growing project demands, development has begun to improve the runtime efficiency of GCAS with GPU parallelization by way of multi-stream CUDA kernels. One of the most prominent factors in kernel optimization is the proper selection of thread-block dimensions in order to maximize the concurrent operation on the device. Typically, thread-block dimensions are optimized by hand requiring many stages of benchmarking and iteration. Additionally, given the main conditions to optimization are the physical GPU architecture and problem size, these optimal dimensions are non-portable and fragile in their scope. As such, a novel optimization routine was developed to generate the optimal thread-block dimensions during runtime with considerations to hardware specifications and problem size resolving the issues of portability and enabling the function of more dynamic routines.

Aden Bergstresser↗

Cold Climate Heat Pumps Using Tandem Compressors

In cold climate zones, e.g. ASHRAE climate regions IV and V, conventional electric air-source heat pumps (ASHP) do not work well, due to high compressor discharge temperatures, large pressure ratios and inadequate heating capacities at low ambient temperatures. Consequently, significant use of auxiliary strip heating is required to meet the building heating load. We introduce innovative ASHP technologies as part of continuing efforts to eliminate auxiliary strip heat use and maximize heating COP with acceptable cost-effectiveness and reliability. These innovative ASHP were developed using tandem compressors, which are capable of augmenting heating capacity at low temperatures and maintain superior part-load operation efficiency at moderate temperatures. Two options of tandem compressors were studied; the first employs two identical, single-speed compressors, and the second employs two identical, vapor-injection compressors. The investigations were based on system modeling and laboratory evaluation. Both designs have successfully met the performance criteria. Laboratory evaluation showed that the tandem, single-speed compressor ASHP system is able to achieve heating COP = 4.2 at 47 F (8.3 C), COP = 2.9 at 17 F (-8.3 C), and 76% rated capacity and COP = 1.9 at -13 F (-25 C). This yields a HSPF = 11.0 (per AHRI 210/240). The tandem, vapor-injection ASHP is able to reach heating COP = 4.4 at 47 F, COP = 3.1 at 17 F, and 88% rated capacity and COP = 2.0 at -13 F. This yields a HSPF = 12.0. The system modeling and further laboratory evaluation are presented in the paper.

Shen, Bo↗

PREEMPT: Scalable Epidemic Interventions Using Submodular Optimization on Multi-GPU Systems

Preventing and slowing the spread of epidemics is achieved through techniques such as vaccination and social distancing. Given practical limitations on the number of vaccines and cost of administration, optimization becomes a necessity. Previous approaches using mathematical programming methods have shown to be effective but are limited by computational costs. In this work, we make several contributions: First, we present a new approach for intervention via maximizing the influence of vaccinated nodes on the network. We call this method \preempt. Next, we prove submodular properties associated with the objective function of our method so that it aids in construction of an efficient greedy approximation strategy. Consequently, we present a new parallel algorithm based on greedy hill climbing for \preempt, and present an efficient parallel implementation for distributed CPU-GPU heterogeneous platforms. Our results demonstrate that \preempt{} is able to achieve a significant reduction (up to 6.75$\times$) in the percentage of people infected on a city-scale network. We also show strong scaling results of \preempt{} on 128 nodes of the Summit supercomputer. Our parallel implementation is able to significantly reduce time to solution, from hours to minutes on large networks. This work represents a first-of-its-kind effort in parallelizing greedy hill climbing and applying it toward devising effective interventions for epidemics.

Minutoli, Marco↗

Localized Flow Modification to Increase Power Capture of a Small-Scale Floating Undershot Waterwheel

The goal of the work described in this thesis is to design a flow augmentation device to increase the power capture and efficiency of a small-scale floating Under-Shot Water Wheel (USWW) currently being developed by Florida Atlantic University research funded by the U.S Department of Energy. The flow concentrator subsystem is intended to maximize the kinetic energy extracted by the marine hydrokinetic (MHK) energy collection device through modification of the local flow field across the capture plane. The primary objective is to increase the velocity and/or rate of mass inflow through the turbine through inserting a streamlined body in the region of interest. By utilizing the resulting flow field to increase hydraulic forcing on the waterwheel blades, the torque and/or RPM of the USWW can be increased. Based on experimental testing in the FAU wave tank at 1:5 prototype scale (280 mm wheel diameter) the flow concentrator was shown to produce an increase in device power coefficient of 17-55% measured over a velocity range of 0.16-0.45 m/s.

Hess, Sullivan↗