SEARCH · Engineering Papers

Results for “work functions”

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.

SourceResearch connectionFrom yearThrough year

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

At least 1,711 records · Page 95

All sources NASA NTRS DOE OSTI

DOE OSTI2015

Temperature-Dependent Conformations of Model Viscosity Index Improvers

Lubricants are comprised of base oils and additives where additives are chemicals that are deliberately added to the oil to enhance properties and inhibit degradation of the base oils. Viscosity index (VI) improvers are an important class of additives that reduce the decline of fluid viscosity with temperature [1], enabling optimum lubricant performance over a wider range of operating temperatures. These additives are typically high molecular weight polymers, such as, but not limited to, polyisobutylenes, olefin copolymer, and polyalkylmethacrylates, that are added in concentrations of 2-5% (w/w). Appropriate polymers, when dissolved in base oil, expand from a coiled to an uncoiled state with increasing temperature [2]. The ability of VI additives to increase their molar volume and improve the temperature-viscosity dependence of lubricants suggests there is a strong relationship between molecular structure and additive functionality [3]. In this work, we aim to quantify the changes in polymer size with temperature for four polyisobutylene (PIB) based molecular structures at the nano-scale using molecular simulation tools. As expected, the results show that the polymers adopt more conformations at higher temperatures, and there is a clear indication that the expandability of a polymer is strongly influenced by molecular structure.

lubricants, base oils, viscosity↗

DOE OSTI2017

Tracking Aging in Nuclear Electrical Cable Polymers

The electrical cable network is the nerve center of a nuclear plant, providing power, instrumentation and control of critical systems during operation, planned outage, and during design basis, unplanned outage events. It is therefore important to manage cable system health through awareness of local environments adverse to cable longevity, monitoring of cable condition, and predictive understanding of cable degradation [1-3]. Nondestructive methods can be used to assess the condition of the full length of installed cables and of localized cable regions to support cable repair and replacement planning decisions [4-5]. Informed knowledge of the effects of environment on cable performance over time combined with cable state assessment data can minimize costs associated with cable management by both avoiding outages and ramifications from unexpected cable failure and by avoiding premature replacement of functional cables. In this work, the aging behavior of commonly found nuclear cable insulation and jacketing materials is investigated along with established and emerging methods for locating and quantifying cable degradation. Ethylene-propylene rubber (EPR) and chlorinated polyethylene (CPE), examples of prevalent insulation and jacket materials used in nuclear power plants (NPPs), are thermally aged at elevated temperature to induced material changes similar to those experienced by cable material under long term service conditions. Destructive and nondestructive laboratory tests are used to follow changes in the materials with aging toward establishing predictive capabilities to help extend the life of installed nuclear cables and reduce cable management operational costs.

Cable aging, EPR, CPE, NDE, nuclear↗

DOE OSTI2025

LDRD conclusion poster - Synthesizing Heterometallic Uranium Single Crystals to Understand the Influence of the Secondary Metals on Uranyl Axial Bond Strength

Understanding how transition metals influenced the chemistry of lanthanide and actinide (f-element) materials is critical for advancing separation technologies, materials design, and coordination chemistry. This project examined how incorporating first-row transition metals affected the structural and spectroscopic properties of f-element coordination polymers. In uranium(VI)-based systems synthesized with 2,6-pyridinedicarboxylic acid (PDC) ligands, single-crystal X-ray diffraction and Raman spectroscopy revealed that the presence of transition metals shortened the uranyl axial bond and induced a blue shift in its symmetric stretching vibration—evidence of increased bond strength. Electronic structure analysis, including Density of States (DOS) calculations using density functional theory (DFT), revealed altered orbital overlaps and highlighted the role of transition metal d-orbitals in modulating bonding. Raman modes were modeled using truncated structural fragments in collaboration with the University of Notre Dame, and although the predicted frequencies were lower than experimental values, they remained within expected ranges. In parallel, similar experiments with cerium (Ce) in the presence of cobalt (Co) and PDC demonstrated multi-step single-crystal-to-single-crystal transformations—behavior not observed in the uranium systems. Initial products included light yellow, orange, and polycrystalline materials. Single-crystal X-ray diffraction studies, conducted in collaboration with the Colorado School of Mines, identified the yellow phase as monometallic Ce(PDC)2(H2O)2·4H2O and the orange phase as heterometallic Ce2Co(PDC)4(H2O)6. After standing in solution for one week, both phases fully transformed into a dark yellow crystalline phase, [Ce3(PDC)5(H2O)8].6(H2O). Remarkably, this transformation was reversible—disturbing the equilibrium by removing some crystals caused reversion to the initial Ce(PDC)2(H2O)2·4H2O phase, highlighting dynamic behavior. All three structures were previously unreported. Solid-state UV-visible and Raman spectroscopy further distinguished these phases, revealing ligand-to-metal charge transfer involving Ce and characteristic d–d transitions from Co(II). The precise mechanism driving these transformations remained unclear; however, pH-dependent experiments confirmed that the transformation did not occur when the pH decreased. Overall, the project demonstrated that transition metals could be employed to tune bonding interactions, structural dimensionality, and optical properties in f-element materials, establishing new pathways for designing functional heterometallic systems. The work resulted in several novel structural discoveries and fostered productive collaborations with the University of Notre Dame and the Colorado School of Mines.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗

NASA NTRS1996

[Formian 2 and a Formian Function for Processing Polyhedric Configurations]

The work began in October 1994 with the following objectives: (1) to produce an improved version of the programming language Formian; and (2) to create a means for computer aided handling of polyhedric configurations including the geodesic forms of all kinds. A new version of Formian, referred to as Formian 2, is being implemented to operate in the Windows 95 environment. It is an ideal tool for configuration management in a convenient and user-friendly manner. The second objective was achieved by creating a standard Formian function that allows convenient handling of all types of polyhedric configurations. In particular, the focus of attention is on polyhedric configurations that are of importance in architectural and structural engineering fields. The natural medium for processing of polyhedric configurations is a programming language that incorporates the concepts of 'formex algebra'. Formian is such a programming language in which the processing of polyhedric configurations can be carried out using the standard elements of the language. A description of this function is included in a chapter for a book entitled 'Beyond the Cube: the Architecture of space Frames and Polyhedra'. A copy of this chapter is appended.

Nooshin, H.↗

DOE OSTI2018

Ion selectivity in capacitive deionization with functionalized electrode: Theory and experimental validation

Capacitive deionization (CDI) is a promising technique for salt removal and may have potential for highly selective removal of ion species. In this work, we take advantage of functional groups usually used with ionic exchange resins and apply these to CDI. To this end, we functionalize activated carbon with a quaternary amines surfactant and use this surface to selectively and passively (no applied field) trap nitrate ions. We then set the cell voltage to a constant value to regenerate these electrodes, resulting in an inverted capacitive deionization (i-CDI) operation. Unlike resins, we avoid use of concentrated chemicals for regeneration. We measure the selectivity of nitrate versus chloride ions as a function of regeneration voltage and initial chloride concentration. We experimentally demonstrate up to about 6.5-fold (observable) selectivity in a cycle with a regeneration voltage of 0.4 V. We also demonstrate a novel multi-pass, air-flush i-CDI operation to selectively enrich nitrate with high water recovery. We further present a dynamic, multi-species electrosorption and equilibrium solution-to-surface chemical reaction model and validate the model with detailed measurements. Our i-CDI system exhibits higher nitrate selectivity at lower voltages; making it possible to reduce NaNO 3 concentrations from ~170 ppm to below the limit of maximum allowed values for nitrate in drinking water of about 50 ppm NaNO 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Analysis of heavy-ion fusion reactions using new parameterized form of the universal function of nuclear proximity potential

In the present work, we modify the original version of this formalism (Prox. 77) using a new analytical form of the universal function which is formulated based on the double-folding model with three density-dependent versions of the M3Y-type interactions, namely DDM3Y1, CDM3Y3 and BDM3Y1, for 46 fusion systems with condition 48≤Z{sub 1}Z{sub 2}≤2460 for charge product of their participant nuclei. It is found that when the Prox. 77 potential is accompanied by each of the formulated universal functions, the agreement between the theoretical and experimental data of the fusion barrier heights increase for our selected systems. The obtained results of this study reveal that the saturation property of cold nuclear matter plays a key role in the calculations of the fusion cross sections. We conclude that the Prox. 77 model with universal function based on the BDM3Y1 interactions provides the best results for fusion barrier heights and cross sections. On the basis of the prox. 77(BDM3Y1) potential model, we present the parameterized formulas for fusion barrier heights V{sub B} and positions R{sub B}. These formulas can calculate the values of R{sub B} andV{sub B} with good accuracy in comparison with the experimental data. A comparison is also presented among the theoretical results of the present work and those obtained by the modified form of the original version of proximity approach through the universal function and surface energy coefficients available in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Proton radius from electron scattering data

Background: The proton charge radius extracted from recent muonic hydrogen Lamb shift measurements is significantly smaller than that extracted from atomic hydrogen and electron scattering measurements. The discrepancy has become known as the proton radius puzzle. Purpose: In an attempt to understand the discrepancy, we review high-precision electron scattering results from Mainz, Jefferson Lab, Saskatoon and Stanford. Methods: We make use of stepwise regression techniques using the F-test as well as the Akaike information criterion to systematically determine the predictive variables to use for a given set and range of electron scattering data as well as to provide multivariate error estimates. Results: Starting with the precision, low four-momentum transfer (Q 2 ) data from Mainz (1980) and Saskatoon (1974), we find that a stepwise regression of the Maclaurin series using the F-test as well as the Akaike information criterion justify using a linear extrapolation which yields a value for the proton radius that is consistent with the result obtained from muonic hydrogen measurements. Applying the same Maclaurin series and statistical criteria to the 2014 Rosenbluth results on GE from Mainz, we again find that the stepwise regression tends to favor a radius consistent with the muonic hydrogen radius but produces results that are extremely sensitive to the range of data included in the fit. Making use of the high-Q 2 data on G E to select functions which extrapolate to high Q 2 , we find that a Pad´e (N = M = 1) statistical model works remarkably well, as does a dipole function with a 0.84 fm radius, G E (Q 2 ) = (1 + Q 2 /0.66 GeV 2 ) -2 . Conclusions: Rigorous applications of stepwise regression techniques and multivariate error estimates result in the extraction of a proton charge radius that is consistent with the muonic hydrogen result of 0.84 fm; either from linear extrapolation of the extreme low-Q 2 data or by use of the Pad´e approximant for extrapolation using a larger range of data. Thus, based on a purely statistical analysis of electron scattering data, we conclude that the electron scattering result and the muonic hydrogen result are consistent. Lastly, it is the atomic hydrogen results that are the outliers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Multidimensional Analogs of the Cauchy–Riemann System and Representations of Their Solutions via Harmonic Functions

At present, there are numerous multidimensional generalizations of holomorphic vectors. The most general of these is the four-dimensional generalization of the Cauchy–Riemann system. In the present work, by introducing two quaternion functions and the notion of quaternion differentiation, we obtain, for the first time, a five-dimensional generalization of holomorphic vectors. By using the representation of holomorphic vectors via the quaternion harmonic function and its derivatives, we consider the Riemann–Hilbert problem and one problem in a layer. A new solution of the Riemann–Hilbert problem in the five-dimensional half space is obtained.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2014

Reflections on Centaur Upper Stage Integration by the NASA Lewis (Glenn) Research Center

The NASA Glenn (then Lewis) Research Center (GRC) led several expendable launch vehicle (ELV) projects from 1963 to 1998, most notably the Centaur upper stage. These major, comprehensive projects included system management, system development, integration (both payload and stage), and launch operations. The integration role that GRC pioneered was truly unique and highly successful. Its philosophy, scope, and content were not just invaluable to the missions and vehicles it supported, but also had significant Agencywide benefits. An overview of the NASA Lewis Research Center (now the NASA Glenn Research Center) philosophy on ELV integration is provided, focusing on Atlas/Centaur, Titan/Centaur, and Shuttle/Centaur vehicles and programs. The necessity of having a stable, highly technically competent in-house staff is discussed. Significant depth of technical penetration of contractor work is another critical component. Functioning as a cohesive team was more than a concept: GRC senior management, NASA Headquarters, contractors, payload users, and all staff worked together. The scope, content, and history of launch vehicle integration at GRC are broadly discussed. Payload integration is compared to stage development integration in terms of engineering and organization. Finally, the transition from buying launch vehicles to buying launch services is discussed, and thoughts on future possibilities of employing the successful GRC experience in integrating ELV systems like Centaur are explored.

Launch Vehicle↗

NASA NTRS2015

Reflections on Centaur Upper Stage Integration by the NASA Lewis (Glenn) Research Center

The NASA Glenn (then Lewis) Research Center (GRC) led several expendable launch vehicle (ELV) projects from 1963 to 1998, most notably the Centaur upper stage. These major, comprehensive projects included system management, system development, integration (both payload and stage), and launch operations. The integration role that GRC pioneered was truly unique and highly successful. Its philosophy, scope, and content were not just invaluable to the missions and vehicles it supported, but also had significant Agency-wide benefits. An overview of the NASA Lewis Research Center (now the NASA Glenn Research Center) philosophy on ELV integration is provided, focusing on Atlas/Centaur, Titan/Centaur, and Shuttle/Centaur vehicles and programs. The necessity of having a stable, highly technically competent in-house staff is discussed. Significant depth of technical penetration of contractor work is another critical component. Functioning as a cohesive team was more than a concept: GRC senior management, NASA Headquarters, contractors, payload users, and all staff worked together. The scope, content, and history of launch vehicle integration at GRC are broadly discussed. Payload integration is compared to stage development integration in terms of engineering and organization. Finally, the transition from buying launch vehicles to buying launch services is discussed, and thoughts on future possibilities of employing the successful GRC experience in integrating ELV systems like Centaur are explored.

Centaur↗

NASA NTRS2010

Project Interface Requirements Process Including Shuttle Lessons Learned

Most failures occur at interfaces between organizations and hardware. Processing interface requirements at the start of a project life cycle will reduce the likelihood of costly interface changes/failures later. This can be done by adding Interface Control Documents (ICDs) to the Project top level drawing tree, providing technical direction to the Projects for interface requirements, and by funding the interface requirements function directly from the Project Manager's office. The interface requirements function within the Project Systems Engineering and Integration (SE&I) Office would work in-line with the project element design engineers early in the life cycle to enhance communications and negotiate technical issues between the elements. This function would work as the technical arm of the Project Manager to help ensure that the Project cost, schedule, and risk objectives can be met during the Life Cycle. Some ICD Lessons Learned during the Space Shuttle Program (SSP) Life Cycle will include the use of hardware interface photos in the ICD, progressive life cycle design certification by analysis, test, & operations experience, assigning interface design engineers to Element Interface (EI) and Project technical panels, and linking interface design drawings with project build drawings

Bauch, Garland T.↗

DOE OSTI2023

Robust Parameter Design on Dual Stochastic Response Models With Constrained Bayesian Optimization

In engineering system design, minimizing the variations of the quality measurements while guaranteeing their overall quality up to certain levels, namely the robust parameter design (RPD), is crucial. Recent works have dealt with the design of a system whose response-control variables relationship is a deterministic function with a complex shape and function evaluation is expensive. In this work, we propose a Bayesian optimization method for the RPD of stochastic functions. Dual stochastic response models are carefully designed for stochastic functions. The heterogeneous variance of the sample mean is addressed by the predictive mean of the log variance surrogate model in a two-step approach. We establish an acquisition function that favors exploration across the feasible and optimality-improvable regions to effectively and efficiently solve the stochastic constrained optimization problem. Further, the performance of our proposed method is demonstrated by the extensive numerical and case studies. Note to Practitioners-Many manufacturing processes involve undesirable variations, which create variations in the final products. For example, many emerging manufacturing processes, such as nanomanufacturing, involve complex physical and chemical dynamics and transformation, creating variations in the manufacturing output. In such processes, it is crucial to design the manufacturing processes or products so that they have minimum variations in their quality. Meanwhile, it is also important to maintain the overall quality of the designed processes or products. Furthermore, acquiring data from many advanced manufacturing processes is often very costly, especially in the designing stage. In this work, we propose a data-driven method that automatically finds the best setting of manufacturing processes or products with the minimum variations of quality and a given constraint on the average quality satisfied. Our proposed method is used before conducting every experiment; It analyzes the historical data from previous experiments and provides a setting to be used in the next experiment. Our proposed method efficiently utilizes the historical data, and thus finds the best robust setting by conducting only a small number of experiments.

42 ENGINEERING↗

DOE OSTI2017

Temperature Sensitivity Study of Eddy Current and Digital Gauge Probes for Nuclear Fuel Rod Oxide Measurement

Temperature Sensitivity Study of Eddy Current and Digital Gauge Probes for Nuclear Fuel Rod Oxide Measurement Faith R. Beck, Department of Mechanical Engineering, Penn State University, State College, PA R. Paul Lind and James A. Smith, Idaho National Laboratory, Idaho Falls, ID Novel fuels are part of the nationwide effort to reduce the enrichment of Uranium for energy production. Performance of such fuels is determined by irradiating their surfaces. To test irradiated samples, the machinery must operate remotely. The plate checker used in this experiment at Idaho National Lab (INL) performs non-destructive testing on fuel rod and plate geometries with two different types of sensors: eddy current and digital thickness gauges. The sensors measure oxide growth and total sample thickness on research fuels, respectively. Sensor measurement accuracy is crucial because even 10 microns of error is significant when determining the viability of an experimental fuel. One parameter known to affect the eddy current and thickness gauge sensors is temperature. Since both sensor accuracies depend on the ambient temperature of the system, the plate checker has been characterized for these sensitivities. The eddy current probes were tested previously in a non-radioactive environment and are noted to have sensitivity to temperature. The manufacturer of the digital gauge probes has noted a rather large coefficient of thermal expansion for their linear scale. It should also be noted that the accuracy of the digital gauge probes are specified at 20°C, which is approximately 7°C cooler than the average hot-cell temperature. In this work, the effect of temperature on the eddy current and digital gauge probes is studied, and thickness measurements are given as empirical functions of temperature. Acknowledgement: This work was supported by the INL and the DOE office of NNSA (National Nuclear Safety Administration).

36 MATERIALS SCIENCE↗

DOE OSTI2023

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

Single atom catalysts (SACs) are emergent catalytic materials that have the promise of merging the scalability of heterogeneous catalysts with the high activity and atom economy of homogeneous catalysts. Computational, first-principles modeling can provide essential insight into SAC mechanism and active site configuration, where the sub-nm-scale environment can challenge even the highest-resolution experimental spectroscopic techniques. Nevertheless, the very properties that make SACs attractive in catalysis, such as localized d electrons of the isolated transition metal center, make them challenging to study with conventional computational modeling using density functional theory (DFT). For example, Fe/N-doped graphitic SACs have exhibited spin-state dependent reactivity that remains poorly understood. However, spin-state ordering in DFT is very sensitive to the nature of the functional approximation chosen. In this work, we develop accurate benchmarks from correlated wavefunction theory (WFT) for relevant octahedral complexes. We use those benchmarks to evaluate optimal DFT functional choice for predicting spin state ordering in small octahedral complexes as well as models of pyridinic and pyrrolic nitrogen environments expected in larger SACs. Using these guidelines, we determine Fe/N-doped graphene SAC model properties and reactivity as well as their sensitivities to DFT functional choice. Finally, we conclude with broad recommendations for computational modeling of open-shell transition metal single-atom catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Metallic behavior and negative differential resistance properties of (InAs){sub n} (n = 2 − 4) molecule cluster junctions via a combined non–equilibrium Green's function and density functional theory study

In this present work, the geometric structures and electronic transport properties of (InAs){sub n} (n = 2, 3, 4) molecule cluster junctions are comparatively investigated using NEGF combined with DFT. Results indicate that all (InAs){sub n} molecule cluster junctions present metallic behavior at the low applied biases ([−2V, 2V]), while NDR appears at a certain high bias range. Our calculation shows that the current of (InAs){sub 4} molecule cluster–based junction is almost the largest at any bias. The mechanisms of the current–voltage characteristics of all the three molecule cluster junctions are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1996

Continued Development of Expert System Tools for NPSS Engine Diagnostics

The objectives of this grant were to work with previously developed NPSS (Numerical Propulsion System Simulation) tools and enhance their functionality; explore similar AI systems; and work with the High Performance Computing Communication (HPCC) K-12 program. Activities for this reporting period are briefly summarized and a paper addressing the implementation, monitoring and zooming in a distributed jet engine simulation is included as an attachment.

Lewandowski, Henry↗

DOE OSTI2020

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals

Efficient and high-capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional theory is well-poised to become a very useful tool for enabling high-throughput screening of potential materials. In this work, we have identified density functional approximations that provide good performance for hydrogen binding applications following a two-pronged approach. First, we have compiled a data set (H2Bind275) that comprehensively represents the hydrogen binding problem capturing the chemical and mechanistic diversity in the binding sites encountered in hydrogen storage materials. We have also computed reference interaction energies for this data set using coupled-cluster theory. Second, we have assessed the performance of 55 density functional approximations for predicting H 2 interaction energies and have identified two hybrid density functionals (ωB97X-V and ωB97M-V), two double hybrid density functionals (DSD-PBEPBE-D3(BJ) and PBE0-DH), and one semilocal density functional (B97M-V) as the best performing ones. We have recommended the addition of empirical dispersion corrections to systematically underbinding density functionals such as revPBE, BLYP, and B3LYP for improvements in performance at negligible additional cost. We have also recommended the usage of the def2-TZVPP basis set as it represents a good compromise between accuracy and cost, limiting the finite basis set errors to less than 1 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗