Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “NIH”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Toward a Better Understanding of Ni Coarsening in Solid Oxide Cells: NiH on Ni (111) Examined Using a Combined Theoretical Approach

The coarsening of the Ni particles in the hydrogen electrode of solid oxide cells (SOCs) is an important degradation mechanism. Here, in this paper, density-functional theory and kinetic Monte Carlo methods are used to explore our recent hypothesis that the surface diffusion of NiH may cause faster Ni coarsening in electrolysis cell mode under an overpotential. Using both methods, the diffusion constant or diffusivity of NiH on Ni (111) is determined as the product of the surface coverage and single-molecule diffusivity for the first time considering all possible diffusion paths. It is then determined versus overpotential at the triple-phase boundary of the hydrogen electrode assuming a typical operating temperature of the SOC. Under a significant overpotential, the diffusivity of NiH is found to be sufficiently large to support the above hypothesis that NiH may promote Ni coarsening. However, based on the adsorption configurations identified, the dissociation and reformation of NiH on Ni (111) could occur. Thus, more work is needed to develop a model of Ni coarsening considering both molecular and dissociated forms of NiH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Diffusion of NiH on Ni(111) and of Ni with Adsorbed H on Ni(111) in the Context of Ni Coarsening in Solid Oxide Cells

In the Ni-based hydrogen electrode of a solid oxide cell (SOC), Ni coarsening is an important degradation mechanism and could be enhanced by NiH diffusing on the Ni particle surfaces. Here, in this work, the average lifetime and diffusion distance of NiH on Ni(111) are computed using density-functional theory and kinetic Monte Carlo methods. It is found that NiH is extremely short-lived and, thus, cannot promote coarsening in the SOC. Also, the diffusion of Ni on Ni(111) is shown to be at most slightly accelerated by H along NiH dissociation paths involving the movement of Ni with a nearby H. Based on this result, coarsening is not likely to be dramatically accelerated by the diffusion of Ni with H on Ni(111). However, support is provided for the experimental procedure of measuring the product of surface coverage and single-species diffusivity of Ni on Ni(111) in a hydrogen-rich atmosphere.

Ni coarsening↗
DOE OSTI2024

Toward a better understanding of Ni coarsening in solid oxide cells: NiH on Ni (111) examined at the level of density-functional theory (and KMC)

Ni coarsening in the fuel electrode of solid oxide cells (SOCs) is known to be significantly faster under a humid atmosphere. In this talk, density-functional theory and kinetic Monte Carlo methods are used to explore the hypothesis that the surface diffusion of NiH on Ni may promote Ni coarsening in the SOC operated in electrolysis cell mode. Defining the surface diffusivity as the product of the fractional surface coverage and single-molecule surface diffusivity, the surface diffusivity of NiH on Ni (111) is found to be large enough under a significant overpotential to support the above hypothesis. However, as NiH could dissociate on Ni (111), more work is needed to show that NiH may promote Ni coarsening.

Mantz, Yves↗
DOE OSTI2025

Examining Ni Coarsening in Solid Oxide Electrolysis Cells by Characterizing NiH on Ni (111) Using a Combined Theoretical Approach

Ni coarsening in the fuel electrode of solid oxide cells (SOCs) is an important degradation mechanism. In this talk, density-functional theory and kinetic Monte Carlo methods are used to explore the hypothesis that the surface diffusion of NiH on Ni may promote Ni coarsening in the SOC operated in electrolysis cell mode. Using both methods and defining the diffusivity as the product of the surface coverage and single-molecule diffusivity, the diffusivity of NiH on Ni (111) is found to be sufficiently large under a significant overpotential to support the above hypothesis. Also, the time between the formation and dissociation of NiH on Ni (111) is predicted to be short at low coverages of H on Ni (111). Thus, significant progress is made toward developing a model of Ni coarsening considering both molecular and dissociated forms of NiH on Ni (111).

density functional theory (DFT)↗
NASA NTRS1985

Calculated electric dipole moment of NiH X2Delta

A calculated dipole moment of 2.39 D at R sub e = 2.79 a sub 0 is reported, obtained from complete active space SCF/configuration interaction calculations plus one natural orbital iteration. The calculation is in good agreement with the experimental value of 2.4 + or - 0.1 D measured for the lowest vibrational level. In agreement with Gray et al. (1985), it is found that the dipole moment is strongly correlated with the 3d electron population; the good agreement with experiment thus provides verification of the mixed state model of NiH. It is concluded that the electric dipole moment of NiH is a sensitive test of the quality of the NiH wave function.

Walch, S.↗
DOE OSTI2025

Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics: A DOE-NIH Joint Workshop Executive Summary

The DOE-NIH Joint Workshop on Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics, held on September 27, 2024, brought together experts from government, academia, and industry to address critical challenges in radionuclide production and clinical translation. Here, the workshop emphasized interdisciplinary collaboration, particularly between the Department of Energy (DOE) and the National Institutes of Health (NIH), to strengthen the domestic isotope supply, streamline regulatory pathways, and further integrate computational tools into radiopharmaceutical therapy (RPT). Key discussions explored the role of AI-driven modeling, machine learning, and digital twin technologies in optimizing dosimetry, dynamically personalizing treatments, and reducing time to clinical adoption. Advances in predictive computational modeling were highlighted as essential for improving radionuclide yield, purity, and synthesis efficiency. Regulatory considerations and equitable access were central themes, with participants advocating for harmonized global standards, adaptive trial designs, and expanded infrastructure for clinical implementation. DOE computational and production infrastructure was emphasized. Future priorities identified include increased investment in radionuclide production infrastructure, expanded workforce development in radiopharmaceutical sciences and computational modeling, and the creation of robust public-private partnerships. The workshop concluded that continued strategic collaboration and sustained resources will be vital for advancing next-generation radiotheranostics, ensuring safe and effective therapies accessible to all patients.

digital twins↗
DOE OSTI2023

Quantum Computing for Biomedical Computational and Data Sciences: A Joint DOE-NIH Roundtable

The overlap of quantum computing and biomedical research, while less explored, presents significant near-term opportunities. The Department of Energy (DOE) and the National Institutes of Health (NIH) are interested in exploiting the DOE community’s capabilities and expertise in quantum computing to potentially advance biomedical research, targeting fundamental studies of biological and molecular structures, understanding of human health as well as mental and physical disorders and diseases, and deriving insights from clinical data. NIH’s approach to quantum computing is guided by its Strategic Plan for Data Science, emphasizing the importance of findable, accessible, interoperable, and reusable (FAIR) data assets, security and privacy of data, and efficient computing and storage. DOE’s Office of Science (SC), and more specifically the Advanced Scientific Computing Research (ASCR) program, supports quantum information science (QIS) research, contributing to a unique portfolio of quantum computing and communications expertise. This roundtable was assembled to consider the opportunities and challenges in the near-, medium-, and long-term at the intersection of quantum computing, data science, and biomedical research and how these could be addressed through inter-agency collaboration and multi-disciplinary partnerships.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2004

Radiation Risk Assessment of the Individual Astronaut: A Complement to Radiation Interests at the NIH

Predicting human risks following exposure to space radiation is uncertain in part because of unpredictable distribution of high-LET and low-dose-derived damage amongst cells in tissues, unknown synergistic effects of microgravity upon gene- and protein-expression, and inadequately modeled processing of radiation-induced damage within cells to produce rare and late-appearing malignant cancers. Furthermore, estimation of risks of radiogenic outcome within small numbers of astronauts is not possible using classic epidemiologic study. It therefore seems useful to develop strategies of risk-assessment based upon large datasets acquired from correlated biological models useful for resolving radiogenic risk-assessment for irradiated individuals. In this regard, it is suggested that sensitive cellular biodosimeters that simultaneously report 1) the quantity of absorbed dose after exposure to ionizing radiation, 2) the quality of radiation delivering that dose, and 3) the biomolecular risk of malignant transformation be developed in order to resolve these NASA-specific challenges. Multiparametric cellular biodosimeters could be developed using analyses of gene-expression and protein-expression whereby large datasets of cellular response to radiation-induced damage are analyzed for markers predictive for acute response as well as cancer-risk. A new paradigm is accordingly addressed wherein genomic and proteomic datasets are registered and interrogated in order to provide statistically significant dose-dependent risk estimation in individual astronauts. This evaluation of the individual for assessment of radiogenic outcomes connects to NIH program in that such a paradigm also supports assignment of a given patient to a specific therapy, the diagnosis of response of that patient to therapy, and the prediction of risks accumulated by that patient during therapy - such as risks incurred by scatter and neutrons produced during high-energy Intensity-Modulated Radiation Therapy. Value of assessment of radiogenic outcome for individuals exposed to radiation is suggested to be common to both NASA and NIH.

Richmond, Robert C.↗
DOE OSTI2020

Materials Data on NiH by Materials Project

NiH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing NiH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.86 Å. H1- is bonded to six equivalent Ni1+ atoms to form a mixture of edge and corner-sharing HNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(NiH)2 by Materials Project

Th(NiH)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a hexagonal planar geometry to six equivalent H atoms. All Th–H bond lengths are 2.50 Å. Ni is bonded in a linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.77 Å. H is bonded to three equivalent Th and two equivalent Ni atoms to form a mixture of edge and corner-sharing HTh3Ni2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg(NiH)4 by Materials Project

MgCe(NiH)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Ni atoms. All Mg–Ce bond lengths are 3.24 Å. All Mg–Ni bond lengths are 3.08 Å. Ce is bonded to four equivalent Mg and four equivalent H atoms to form corner-sharing CeMg4H4 tetrahedra. All Ce–H bond lengths are 2.12 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Mg and three equivalent H atoms. All Ni–H bond lengths are 1.70 Å. H is bonded to one Ce and three equivalent Ni atoms to form a mixture of edge and corner-sharing HCeNi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The NIH Somatic Cell Genome Editing program

The move from reading to writing the human genome offers new opportunities to improve human health. The United States National Institutes of Health (NIH) Somatic Cell Genome Editing (SCGE) Consortium aims to accelerate the development of safer and more-effective methods to edit the genomes of disease-relevant somatic cells in patients, even in tissues that are difficult to reach. Here we discuss the consortium’s plans to develop and benchmark approaches to induce and measure genome modifications, and to define downstream functional consequences of genome editing within human cells. Central to this effort is a rigorous and innovative approach that requires validation of the technology through third-party testing in small and large animals. New genome editors, delivery technologies and methods for tracking edited cells in vivo, as well as newly developed animal models and human biological systems, will be assembled—along with validated datasets—into an SCGE Toolkit, which will be disseminated widely to the biomedical research community. We visualize this toolkit—and the knowledge generated by its applications—as a means to accelerate the clinical development of new therapies for a wide range of conditions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1983

CASSCF/CI calculations for first row transition metal hydrides - The TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), FeH(4,6-delta) and NiH(2-delta) states

Calculations are performed for the predicted ground states of TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), Fett(4,6-delta) and NiH(2-delta). For FeH both the 6-delta and 4-delta states are studied, since both are likely candidates for the ground state. The ground state symmetries are predicted based on a combination of atomic coupling arguments and coupling of 4s(2)3d(n) and 4s(1)3d(n+1) terms in the molecular system. Electron correlation is included by a CASSCF/CI (SD) treatment. The CASSCF includes near-degeneracy effects, while correlation of the 3d electrons in included at the CI level.

Walch, S. P.↗
NASA NTRS1997

National Institutes of Health, Rodent 4 (NIH.R4); Calcium Metabolism and Vascular Function After Spaceflight: A Collaborative Series with NASA and NIH

The NIH.R4 payload was a collaborative experiment conducted by NASA's Ames Research Center in conjunction with the National Institutes of Health (NIH). This middeck payload was the fourth in a series of experiments focusing on developmental biology and the effects of microgravity on mammalian systems. The NIH.R4 payload was flown onboard STS-80, which launched November 19, 1996, and landed at Kennedy Space Center on December 7, 1996, and was the longest shuttle mission to date. Fourteen male Spontaneously Hypertensive rats (SHR) were flown; seven in each of two Animal Enclosure Modules (AEM) in the shuttle middeck. The flight animals were exposed to 18 days of microgravity. Two synchronous control groups were utilized for this study in addition to an asynchronous post-flight AEM control study conducted at the PI lab. The animals were fed two different calcium diets in the NASA food bar (2.0% and 0.2%) three weeks prior to launch and insight. Blood pressures were taken at pre-determined intervals and were the basis for flight selection. Upon recovery Dwight animals blood pressure was measured and a variety of tissues were collected. Project testing and data will be presented.

Reiss-Bubenheim, Debra↗
NASA NTRS2011

NASA Engineering and Safety Center Technical Bulletin No. 11-01: Nickel-Hydrogen (NiH 2 ) Common Pressure Vessel (CPV) Cell Capacity Loss and Voltage Collapse

During an investigation of anomalous voltages during a NASA scientific mission, a NASA Engineering and Safety Center (NESC) team discovered that the design of NiH 2 CPV batteries may be susceptible to a unique electrolyte bridging between the two internal cells resulting in undesired ionic current flow. This condition can lead to depletion of the capacity within one of the two cells.

Nickel-Hydrogen↗
DOE OSTI2020

Materials Data on YMg(NiH)4 by Materials Project

YMgNi4H4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Ni atoms. All Mg–Y bond lengths are 3.21 Å. All Mg–Ni bond lengths are 3.06 Å. Y is bonded to four equivalent Mg and four equivalent H atoms to form corner-sharing YMg4H4 tetrahedra. All Y–H bond lengths are 2.06 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Mg and three equivalent H atoms. All Ni–H bond lengths are 1.70 Å. H is bonded to one Y and three equivalent Ni atoms to form a mixture of edge and corner-sharing HYNi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMg(NiH)4 by Materials Project

NdNi4MgH4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to three H atoms. There are one shorter (2.18 Å) and two longer (2.20 Å) Mg–H bond lengths. Nd is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Nd–H bond distances ranging from 2.36–2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three H atoms. There is two shorter (1.65 Å) and one longer (1.70 Å) Ni–H bond length. In the second Ni site, Ni is bonded in a water-like geometry to two H atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a water-like geometry to two H atoms. There is one shorter (1.63 Å) and one longer (1.68 Å) Ni–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to one Mg, two equivalent Nd, and two Ni atoms to form distorted HNd2MgNi2 trigonal bipyramids that share corners with three equivalent HNdNi3 tetrahedra, corners with six HNd2MgNi2 trigonal bipyramids, and edges with four HNd2MgNi2 trigonal bipyramids. In the second H site, H is bonded to one Mg, two equivalent Nd, and two Ni atoms to form distorted HNd2MgNi2 trigonal bipyramids that share corners with three equivalent HNdNi3 tetrahedra, corners with six HNd2MgNi2 trigonal bipyramids, and edges with four equivalent HNd2MgNi2 trigonal bipyramids. In the third H site, H is bonded to one Nd and three Ni atoms to form corner-sharing HNdNi3 tetrahedra.

36 MATERIALS SCIENCE↗