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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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Equation-free and variable free modeling for complex/multiscale systems. Coarse-grained computation in science and engineering using fine-grained models
The work explored the linking of modern developing machine learning techniques (manifold learning and in particular diffusion maps) with traditional PDE modeling/discretization/scientific computation techniques via the equation-free methodology developed by the PI. The result (in addition to several PhD degrees, two of them by CSGF Fellows) was a sequence of strong developments - in part on the algorithmic side, linking data mining with scientific computing, and in part on applications, ranging from PDE discretizations to molecular dynamics and complex network dynamics.
Evaluating On-Demand Parallel File System Impacts on Compute-Bound Tasks .
Abstract not provided.
Computer Simulation of Complex Systems at the Extremes of pH (Final Report)
During the final funding period of the above-mentioned grant, a number of key milestones were achieved as they relate to the Separation Science program. Below are the descriptions of those efforts and the papers published in support of them (see also submitted publication list). There was a strong focus during the final funding period was on hydrated protons and the unique properties of acidic solutions, which as pertinent to many separations processes.
Assessing Ground State Energy of Molecules and Energy Profile of the NH3 Capturing CO2 System Using the Quantum Computing Algorithms
Molecule size correlates with the number of electrons on electronic energies and strength of anharmonicity on vibrational properties, however, it is challenging to address using classical computing. In this study, variational quantum eigensolver (VQE) algorithm was implemented on a quantum simulator to quantify electronic and vibrational energies and reaction pathways of CO2 + NH3 = NH2COOH. The VQE-based Hartree-Fock-Embedding algorithm was adopted to benchmark electronic energies for a series of molecules (doi.org/10.1063/5.0188249) and quantify the reaction energy profile of the CO2 capture reaction (doi.org/10.1116/5.0137750). The generated reaction profile is in good agreement with the classical high-level Coupled-Cluster-Singles-and-Doubles (CCSD) results. The quantum computing algorithm also helps enhance the calculation of vibrational ground-state energies by considering the many-body coupling using the Vibrational Self-Consistent Field method, providing results for CO2 and NH3 molecules with accuracy comparable to the direct diagonalization method. Our approach indicates quantum computing can be applied to solve practical problems.
Leveraging Machine Learning to Increase Computational Efficiency in Electrochemical Systems: An Application to Galvanic Corrosion
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Uncertainty Quantification in Computational Models of Physical Systems
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Building next generation analog computers: materials, devices and systems
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A CAD System for Exploring Neuromorphic Computing with Emerging Technologies
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Contractor Renormalization Group Method: A New Computational Technique for Lattice Systems
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Human Factors Guidance for Building a Computer Based Procedures (CBPs) System: How to Give the Users Something They Actually Want.
Abstract not provided.
System and method for computed axial lithography (CAL) for 3D additive manufacturing
A method of forming a three dimensional (3D) object is disclosed. The method may involve providing a volume of photo-curable resin contained within an optically transparent resin container, and simultaneously directing optical projections from an optical subsystem at a plurality of angles θ through the volume of photo-curable resin. The optical beams are directed about a z axis extending through the volume of photo-curable resin. Each of the projections is provided with a calculated 2D spatial intensity function which creates a 3D intensity map. The projections act over a fixed temporal exposure period, during which the net exposure dose is sufficient to cure select portions of the volume of photo-curable resin, and to leave other portions uncured, to form a desired 3D part.
Status of the National Ignition Facility (NIF) Integrated Computer Control and Information Systems
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Analog-Domain Computation for Solving Numerical Systems.
Abstract not provided.
Computed axial lithography optimization system
A system for determining a light intensity field for use in manufacturing a 3D object from a volume of material. The system receives a 3D specification of a 3D geometry for the 3D object that specifies voxels within the volume that contain material that is to be part of the 3D object. The system employs a cost function for effectiveness of a light intensity field in manufacturing the 3D object. The cost function may be an adjoint of an Attenuated Radon Transform that models an energy dose that each voxel would receive during manufacture of the 3D object using the light intensity field. The system applies an optimization technique that employs the cost function to generate a measure of the effectiveness of possible light intensity fields and outputs an indication of a light intensity field that will be effective in manufacturing the 3D object.
Systems, method and computer-accessible medium for providing balanced asymmetric interferometry for vibrationally isolated optical scanning probe(s)
An exemplary apparatus can provide radiation to a sample(s), which can include, for example, a radiation source arrangement configured to provide radiation, a beam splitter configured to split the radiation into (i) a first radiation, and (ii) a second radiation. An optical element can also be provided which, in operation, can, e.g., (a) receive the first radiation and the second radiation, (b) reflect the first radiation as a reference radiation, (c) provide the second radiation as illumination for the sample(s), (d) receive a resultant radiation from the sample(s) that can be based on the illumination from the second radiation, and (e) provide the reference radiation and the resultant radiation to be detected and used for interferometric imaging or spectroscopy.
A Visual Comparison of Silent Error Propagation
High-performance computing (HPC) systems play a critical role in facilitating scientific discoveries. Their scale and complexity (e.g., the number of computational units and software stack) continue to grow as new systems are expected to process increasingly more data and reduce computing time. However, with more processing elements, the probability that these systems will experience a random bit-flip error that corrupts a program's output also increases, which is often recognized as silent data corruption. Analyzing the resiliency of HPC applications in extreme-scale computing to silent data corruption is crucial but difficult. An HPC application often contains a large number of computation units that need to be tested, and error propagation caused by error corruption is complex and difficult to interpret. Here, to accommodate this challenge, we propose an interactive visualization system that helps HPC researchers understand the resiliency of HPC applications and compare their error propagation. Our system models an application's error propagation to study a program's resiliency by constructing and visualizing its fault tolerance boundary. Coordinating with multiple interactive designs, our system enables domain experts to efficiently explore the complicated spatial and temporal correlation between error propagations. At the end, the system integrated a nonmonotonic error propagation analysis with an adjustable graph propagation visualization to help domain experts examine the details of error propagation and answer such questions as why an error is mitigated or amplified by program execution.