Search NASA⌕ Search

SEARCH · Search NASA

Results for “INTERMEDIATE COUPLING”

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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Collaborative Research: Regional climate-change projections through next-generation empirical and dynamical models (Final Technical Report)

This is the final report for a DOE-funded research project describing the outcome of research on non-homogeneous hidden Markov models (NHMMs) and coupled ocean-atmosphere (O-A) intermediate-complexity models (ICMs) to identify the potentially predictable modes of climate variability, and to investigate their impacts on the regional-scale. The main results consist of extensive development of the hidden Markov models for rainfall simulation and downscaling specifically within the non-stationary climate change context together with the development of parallelized software; application of NHMMs to downscaling of rainfall projections over India; identification and analysis of decadal climate signals in data and models; and, studies of climate variability in terms of the dynamics of atmospheric flow regimes.

58 GEOSCIENCES↗
NASA NTRS2001

Microstructure, Mechanical Properties, Hot-Die Forming, and Joining of 47XD Gamma TiAl Rolled Sheets

The microstructure and mechanical properties, along with the hot-die forming and joining of Ti-47Al-2Nb-2Mn-0.8 vol% TiB, sheets (known as 47XD), produced by a low-cost rolling process, were evaluated. A near-gamma microstructure was obtained in the as-rolled condition. The microstructures of heat-treated sheets ranged from a recrystallized equiaxed near-gamma microstructure at 1,200 to 1,310 C, to a duplex microstructure at 1,350 C, to a fully lamellar microstructure at 1,376 C. Tensile behavior was determined for unidirectionally rolled and cross-rolled sheets for room temperature (RT) to 816 C. Yield stress decreased gradually with increasing deformation temperature up to 704 C; above 704 C, it declined rapidly. Ultimate tensile strength exhibited a gradual decrease up to 537 C before peaking at 704 C, followed by a rapid decline at 816 C. The modulus showed a gradual decrease with temperature, reaching approximately 72% of the RT value at 816 C. Strain to failure increased slowly from RT to 537 C; between 537 C and 704 C it exhibited a phenomenal increase, suggesting that the ductile-brittle transition temperature was below 704 C. Fracture mode changed from transgranular fracture at low temperature, to a mixture of transgranular and intergranular fracture at intermediate temperature, to ductile fracture at 816 C, coupled with dynamic recrystallization at large strains. Creep rupture response was evaluated between 649 and 816 C over the stress range of 69 to 276 MPa. Deformation parameters for steady-state creep rate and time-to-rupture were similar: activation energies of approximately 350 kJ/mol and stress exponents of approximately 4.5. Hot-die forming of sheets into corrugations was done at elevated temperatures in vacuum. The process parameters to join sheets by diffusion bonding and brazing with TiCuNi 70 filler alloy were optimized for test coupons and successfully used to fabricate large truss-core and honeycomb structures. Nondestructive evaluation methods, e.g., ultrasonic C-scans and thermography along with metallography, were used to characterize bond quality. Microstructural evaluation during heat treatment, identification of phases at the braze/matrix interface, determination of shear strengths of brazed joints, and deformation mechanisms during tensile and creep processes will be discussed.

Das, G.↗
DOE OSTI2012

Methods and systems for the production of hydrogen

Methods and systems are disclosed for the production of hydrogen and the use of high-temperature heat sources in energy conversion. In one embodiment, a primary loop may include a nuclear reactor utilizing a molten salt or helium as a coolant. The nuclear reactor may provide heat energy to a power generation loop for production of electrical energy. For example, a supercritical carbon dioxide fluid may be heated by the nuclear reactor via the molten salt and then expanded in a turbine to drive a generator. An intermediate heat exchange loop may also be thermally coupled with the primary loop and provide heat energy to one or more hydrogen production facilities. A portion of the hydrogen produced by the hydrogen production facility may be diverted to a combustor to elevate the temperature of water being split into hydrogen and oxygen by the hydrogen production facility.

08 HYDROGEN↗
DOE OSTI2018

The EGS Collab Hydroshear Experiment at the Sanford Underground Research Facility – Siting Criteria and Evaluation of Candidate Sites

The objective of the EGS Collab project is to establish a suite of intermediate-scale (~10-20 m) field test beds coupled with stimulation and interwell flow tests to provide a basis to better understand fracture stimulation methods, resulting fracture geometries, and processes that control heat transfer between rock and stimulated fractures. Experiment 1 of the project is being conducted at a depth of ~1.5 km in the Sanford Underground Research Facility (SURF) on the 4850 Level (ft. below the ground surface). The stimulation method planned for Experiment 2 of this project is hydroshearing of an existing natural fracture. In siting this experiment, there are several key geologic criteria that need to be met. These include: 1) the fracture should be least 10 m in length so that it could be intersected by two boreholes that are spaced that far apart; 2) it should be optimally oriented relevant to the stress field so that it is critically stressed; 3) the site should have appropriate stress conditions (not too shallow a depth); 4) the fracture should have sufficient permeability to allow for prestimulation flow testing, but not too high a permeability that would preclude permeability enhancement via shear stimulation; 5) the fracture should not intersect other features (permeable fractures, boreholes, adjacent drifts) that could serve as major leak-off zones; 6) the site should not be complicated by geology (a single lithology would be preferred). In addition, there are logistical criteria that will also influence site selection, including: 1) site availability/access, 2) logistical support, e.g., power, internet, water, operating rail system; 3) drift size and orientation compatible with drilling and site operations; 4) appropriate ground support. There are only two deep levels at SURF that can be accessed by the Yates Shaft: the 4100 and the 4850, so we limited our search to these two levels. Currently, three candidate sites are being evaluated: the existing Experiment 1 site and its surroundings on the West Drift on the 4850 level, and two locations on the 4100 level. This paper will evaluate advantages, disadvantages, and risks associated with these three options at SURF.

EGS Collab, Sanford Underground Research Facility↗
DOE OSTI2018

The distribution, orientation, and characteristics of natural fractures for Experiment 1 of the EGS Collab Project, Sanford Underground Research Facility

The EGS Collab project is focused on understanding and predicting permeability enhancement and evolution in crystalline rocks. To accomplish this, the project is creating a suite of intermediate-scale (~10-20 m) field test beds coupled with stimulation and interwell flow tests that will provide a basis to better understand the fracture geometries and processes that control heat transfer between rock and stimulated fractures. As part of the site characterization effort for the first experimental test bed, our team has worked on mapping the distribution, orientation, and nature of open and healed fractures exposed along the drift wall and within the eight bore holes drilled for this test bed. The fractures have been characterized through detailed description of continuous cores obtained from these boreholes, evaluation of televiewer logs, and mapping of fractures and seeps exposed along the drift wall. The fracture data are being compiled and interpreted for slip and dilation tendencies, and will be incorporated into coupled-process geomechanical flow and transport models to better constrain the planned flow and tracer tests.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

ChemComp: Compiling and Computing with Chemical Reaction Networks

The exponential growth in computing demands driven by scientific computing, data analytics, and artificial intelligence is pushing conventional CMOS-based high-performance computing systems to their physical and energy efficiency limits. As we approach the era of post-exascale computing, disruptive approaches are necessary to overcome these barriers and achieve substantial gains in energy efficiency. Analog and hybrid digital-analog computing systems have emerged as promising alternatives, offering the potential for orders-of-magnitude improvements in efficiency. Among these, biochemical computing stands out as a novel paradigm capable of leveraging the natural efficiency of chemical reactions, which have shown promise in solving optimization problems by converging to steady states. By scaling up reaction networks or reaction vessel sizes, biochemical systems present an opportunity to meet the high-performance demands of modern computing tasks. Despite their promise, significant theoretical and practical challenges remain, particularly in formulating and mapping computational problems to chemical reaction networks (CRNs) and designing viable biochemical computing devices. This paper addresses these challenges by introducing new ideas to ChemComp, a compilation and emulation framework for chemical computation. This work describes the mechanisms through which solutions to ordinary differential equations (ODEs) that can be represented as CRN systems can be achieved. Furthermore, we explain the design principles of an ODE dialect implemented as a multi-level intermediate representation (MLIR) compiler extension that will be coupled with existing infrastructure. We demonstrate the potential of our framework through a case study emulating a simplified chemical reservoir computing device. This work establishes foundational tools and methodologies necessary to harness the computational power of chemistry, paving the way for the development of energy-efficient, high-performance computing systems tailored to contemporary and future computational needs.

Bohm Agostini, Nicolas↗
DOE OSTI2026

TiO 2 Nanoparticles Enabling Photocatalytic Desulfurization for C–C Coupling Reaction Using Visible Light

We uncover a surface-mediated mechanism for visible-light-driven photocatalytic desulfurization of thiols on titanium dioxide (TiO 2 ) nanoparticles under LED illumination (>420 nm). Combined diffuse reflectance, infrared, and cryogenic electron paramagnetic resonance spectroscopy verify the formation of a surface thiol–Ti charge-transfer complex that introduces visible-light absorption into an otherwise UV-active reaction system. Selective photoexcitation of this surface complex drives interfacial charge transfer, directly activating the adsorbed thiol and inducing C–S bond scission without the band gap excitation of TiO 2 . The resulting carbon-centered radical intermediates are intercepted by styrene to form C–C coupling products. These results uncover a distinct surface-mediated photocatalytic mechanism in which charge-transfer complex formation governs both light absorption and chemical activation, providing a mechanistic framework for extending visible-light reactivity to wide-bandgap metal oxide photocatalysts.

addition of carbon radical to vinyl groups↗
DOE OSTI2023

Reduced dynamic complexity allows structure elucidation of an excited state of KRAS G13D

Localized dynamics of RAS, including regions distal to the nucleotide-binding site, is of high interest for elucidating the mechanisms by which RAS proteins interact with effectors and regulators and for designing inhibitors. Among several oncogenic mutants, methyl relaxation dispersion experiments reveal highly synchronized conformational dynamics in the active (GMPPNP-bound) KRAS G13D , which suggests an exchange between two conformational states in solution. Methyl and 31 P NMR spectra of active KRAS G13D in solution confirm a two-state ensemble interconverting on the millisecond timescale, with a major Pγ atom peak corresponding to the dominant State 1 conformation and a secondary peak indicating an intermediate state different from the known State 2 conformation recognized by RAS effectors. High-resolution crystal structures of active KRAS G13D and KRAS G13D -RAF1 RBD complex provide snapshots of the State 1 and 2 conformations, respectively. We use residual dipolar couplings to solve and cross-validate the structure of the intermediate state of active KRAS G13D , showing a conformation distinct from those of States 1 and 2 outside the known flexible switch regions. The dynamic coupling between the conformational exchange in the effector lobe and the breathing motion in the allosteric lobe is further validated by a secondary mutation in the allosteric lobe, which affects the conformational population equilibrium.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Novel Method for Diagnosing Land–Atmosphere Coupling Sensitivity in a Single-Column Model

The response of boundary layer properties and cloudiness to changes in surface evaporative fraction (EF) is investigated in a single-column model to quantify the locally coupled impact of subgrid surface variations on the atmosphere during summer. Sensitive coupling days are defined when the model atmosphere exhibits large variations across a range of EFs centered on the analyzed value. Coupling sensitivity exists as both positive feedback (cloudiness increases with EF) and negative feedback (clouds increase with decreasing EF) regimes. The positive regime manifests in shallow convection situations, which are capped by a strengthened inversion and subsidence, restricting the vertical extent of convection to just above the boundary layer. Surfaces with larger EF (greater surface latent heat flux) can inject more moisture into the vertically confined system, lowering the cloud base and an increasing cloud liquid water path (LWP). Negative feedback regimes tend to manifest when large-scale deep convection, such as from mesoscale convective systems and fronts, is advected through the domain, where convection strengthens over surfaces with a lower EF (greater surface sensible heat flux). The invigoration of these systems by the land surface leads to an increase in LWP through strengthened updrafts and stronger coupling between the boundary layer and the free atmosphere. These results apply in the absence of heterogeneity-induced mesoscale circulations, providing a one-dimensional dynamical perspective on the effect of surface heterogeneity. Finally, this study provides a framework of intermediate complexity, lying between parcel theory and high-resolution coupled land–atmosphere modeling, and therefore isolates the relevant first-order processes in land–atmosphere interactions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1978

H-H, C-H, and C-C NMR spin-spin coupling constants calculated by the FP-INDO method for aromatic hydrocarbons

The FP-INDO (finite perturbation-intermediate neglect of differential overlap) method is used to calculate the H-H, C-H, and C-C coupling constants in hertz for molecules of six different benzenoid hydrocarbons: benzene, naphthalene, biphenyl, anthracene, phenanthrene, and pyrene. The calculations are based on both the actual and the average molecular geometries. It is found that only the actual molecular geometries can always yield the correct relative order of values for the H-H coupling constants. For the calculated C-C coupling constants, as for the calculated C-H coupling constants, the signs are positive (negative) for an odd (even) number of bonds connecting the two nuclei. Agreements between the calculated and experimental values of the coupling constants for all six molecules are comparable to those reported previously for other molecules.

Long, S. A. T.↗
DOE OSTI2021

XAS and EPR in Situ Observation of Ru(V) Oxo Intermediate in a Ru Water Oxidation Complex**

In this study, we combine in situ spectroelectrochemistry coupled with electron paramagnetic resonance (EPR) and X-ray absorption spectroscopies (XAS) to investigate a molecular Rubased water oxidation catalyst bearing a polypyridinic backbone [Ru II (OH 2 )(Py 2 Metacn)] 2+ . Although high valent key intermediate species arising in catalytic cycles of this family of compounds have remain elusive due to the lack of additional anionic ligands that could potentially stabilize them, mechanistic studies performed on this system proposed a water nucleophilic attack (WNA) mechanism for the O O bond formation. Employing in situ experimental conditions and complementary spectroscopic techniques allowed to observe intermediates that provide support for a WNA mechanism, including for the first time a Ru(V) oxo intermediate based on the Py 2 Metacn ligand, in agreement with the previously proposed mechanism

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations

The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic correlation. Presumably, this shortcoming could be addressed if one could combine symmetry-projected Hartree-Fock with a many-body method such as coupled-cluster theory, but this is by no means straightforward because the two techniques are formulated in very different ways. However, we have recently shown that the singlet S 2 -projected unrestricted Hartree-Fock wave function can in fact be written in a coupled-cluster-like wave function. That is, the spin-projected unrestricted Hartree-Fock wave function can be written as a polynomial of a double-excitation operator acting on some closed-shell reference determinant. Here, we extend this result and show that the spin-projected generalized Hartree-Fock wave function (which has both S 2 and S z projection) is likewise a polynomial of low-order excitation operators acting on a closed-shell determinant and provide a closed-form expression for the resulting polynomial coefficients. The spin projection of the generalized Hartree-Fock wave function introduces connected triple and quadruple excitations which are absent when spin-projecting an unrestricted Hartree-Fock determinant. We include a few preliminary applications of the combination of this spin-projected Hartree-Fock and coupled-cluster theory to the Hubbard Hamiltonian and comment on generalizations of the methodology. Results here are not for production level, but a similarity-transformed theory that combines the two offers the promise of being accurate for both weak and strong correlation, and may offer significant improvements in the intermediate correlation regime where neither projected Hartree-Fock nor coupled cluster is particularly accurate.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1993

Magnetically controlled solar nebula

It is widely believed that a primordial solar nebula, the precursor of the Sun and its planetary system, could be best described in terms of an accretion disk. Such an accretion disk is though to be turbulent, and it is usually imagined that turbulent viscosity alone provides the torque responsible for the structure and the evolution of the nebula. However, it was found that an MHD dynamo operating in a turbulent nebula can contemporaneously produce magnetic fields capable of significantly altering or even dominating the total torque. Thus, it seems that no model of a viscous solar nebula is complete without taking magnetic fields into consideration. It was demonstrated that there are usually two distinct regions of nebular disk where a dynamo can operate: the inner region, where the magnetic field coupled to gas due to relatively high thermal ionization; and the outer region, where this coupling is achieved due to nonthermal ionization. Most models also show the existence of an intermediate region, 'the magnetic gap,' where neither thermal nor nonthermal sources can produce enough ionization to provide the necessary coupling between the magnetic field and the gas. The location and width of the gap change substantially from one model to another. At present, we can only estimate the strength of a generated magnetic field. It seems that a large-scale magnetic field is likely to be in the equipartition with the turbulent kinetic energy; however, the intense magnetic fluctuations may greatly exceed this equipartition strength on short time and length scales. To show how a dynamo-generated magnetic field changes the structure of a viscous nebula, we consider four nebula models extensively.

Stepinski, T. F.↗
NASA NTRS1979

SCF treatment of charge polarization effects in intermediate-energy electron scattering calculations with applications to N2

Converged rotational close coupling calculations of differential, integral, and momentum-transfer cross sections are obtained for seven model potentials for electron-N2 scattering at an impact energy of 30 eV. The model potentials involve a static potential calculated by the INDO/1s or INDOXI/1s method, and exchange potential calculated by the semiclassical exchange approximation from the INDO/1s or INDOXI/1s unperturbed electron density and a polarization potential. The polarization potentials used include the Buckley-Burke semiempirical one and various modifications of the INDOXI and INDO SCF (self-consistent-field) adiabatic polarization potentials. Without adjustment of parameters, good agreement is obtained with the angle dependence of the experimentally measured sum of the elastic and rotational excitation differential cross sections; however, the absolute value of the calculated cross sections is about 20-30% larger than the measured values in the best case, perhaps indicating that the model potentials are too strong or should have a nonzero imaginary part.

Onda, K.↗
DOE OSTI2012

A COUPLED TH/NEUTRONICS/CRUD FRAMEWORK IN PREDICTION OF CIPS PHENOMENON

A coupled TH/Neutronics/CRUD framework, which is able to simulate the CRUD deposits impact on CIPS phenomenon, was described in this paper. This framework includes the coupling among three essential physics, thermal-hydraulics, CRUD and neutronics. The overall framework was implemented by using the CFD software STAR-CCM+, developing CRUD codes, and using the neutronics code DeCART. The coupling was implemented by exchanging data between softwares using intermediate exchange files. A typical 3 by 3 PWR fuel pin problem was solved under this framework. The problem was solved in a 12 months length period of time. Time-dependent solutions were provided, including CRUD deposits inventory and their distributions on fuels, boron hideout amount inside CRUD deposits, as well as power shape changing over time. The results clearly showed the power shape suppression in regions where CRUD deposits exist, which is a strong indication of CIPS phenomenon.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

The promotional effects of cesium promoter on higher alcohol synthesis from syngas over cesium-promoted Cu/ZnO/Al2O3 catalysts

In this study, the promotional effects of cesium promoter on higher alcohol (C2+OH) synthesis from syngas over Cs-Cu/ZnO/Al2O3 catalysts were investigated using a combined experimental and theoretical density functional theory (DFT) calculation method. In the presence of cesium, the C2+OH productivity increases from 77.1 g•kgcat-1•h-1 to 157.3 g•kgcat-1•h-1 at 583 K due to the enhancement of the initial C–C bond formation. Detailed analysis of chain growth probabilities (CGPs) confirms that initial C–C bond formation is the rate-determining step in the temperature range of 543-583 K. Addition of cesium promoter significantly increases the productivities of 2-methyl-1-propanol, while the CGPs values (C3* to 2-methyl-C3*) is almost unaffected. With the assistance of cesium promoter, the CGPs of the initial C–C bond formation step (C1* to C2*) could be increased from 0.13 to 0.25 at 583 K. DFT calculations indicate that the initial C–C bond formation is mainly contributed by the HCO+HCO coupling reaction over the ZnCu(211) model surface. In the presence of the Cs2O, the stabilities of key reaction intermediates such as HCO and H2CO are enhanced which facilitates both HCO+HCO and HCO+H2CO coupling reaction steps with lower activation barriers over the Cs2O-ZnCu(211) surface. The promotional effects of cesium on the C2+OH productivity are also benefited from the competitive CH+HCO coupling reaction over CH hydrogenation that leads to lower alkane formation. In addition, Bader charge analysis suggests that the presence of cesium ions would facilitate the nucleophilic reaction between HCO and H2CO for initial C–C bond formation. This work was supported by the National Natural Science Foundation of China (No. 91545114 and No. 91545203). We appreciate the joint PhD scholarship support from the China Scholarship Council. The authors would also like to thank the support from Collaborative Innovation Center of Chemistry for Energy Materials (2011-iChEM). DM was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. Computing time was granted by the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research. PNNL is a multiprogram national laboratory operated for DOE by Battelle Memorial Institute. We also appreciate the support from Sinochem Quanzhou Petrochemical Co. Ltd.

cesium↗
DOE OSTI2013

Phase selective growth and characterization of vanadium dioxide films on silicon substrates

We report on selective growth of VO{sub 2} films with M1, M2, and intermediate T phases on silicon (Si) substrates by using inductively coupled plasma (ICP)-assisted sputtering (ICPS) under particular conditions. The film composed of M2 phase was proved to be under strong in-plane compressive stress, which is consistent with stress-induced M2 phase. Crystalline structural phase transition (SPT) properties of these films were demonstrated together with infrared light transmittance as a measure of insulator-metal transition (IMT) against temperature. Characteristic correlations between SPT and IMT for films with M2 and intermediate-T phases were reported. Ultraviolet photoelectron spectroscopy measurements probed an energy gap of the film in the M2 phase at around 0.4 eV from the Fermi level indicating the presence of a Mott gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Intermediates in the Formation of Aromatics in Hydrocarbon Combustion

The formation of the first benzene ring is believed to be the rate limiting step in soot formation. Two different mechanisms have been proposed for formation of cyclic C6 species. The first involves the reaction of two acetylenes to give CH2CHCCH (vinyl acetylene), the loss of a H to give CHCHCCH (n-C41-13) or CH2CCCH (iso-C4H3), and addition of another acetylene to n-C4H3, followed by ring closure to give phenyl radical. Miller and Melius argue that only n-C4H3 leads to phenyl radical and since iso-C4H3 is more stable than n-C4H3 this mechanism is unlikely. An alternative mechanism proposed by them is formation of benzene from the dimerization of two CH2CCH (propargyl) radicals (formed by the reaction of singlet methylene with C2H2). We report reaction pathways and accurate energetics (from CASSCF/internally contracted CI calculations) for the reactions of CH(pi-2) and CH2-1 with acetylene, the reaction of vinylidene with acetylene, and the reaction of n-C4H3 and iso-C4H3 with acetylene. These calculations identify two new reactive intermediates CHCHCH ( a A"-2 ground state in Cs symmetry; spin coupling is a doublet from three singly occupied orbitals) and CHCCH (B-3 ground state in C2 symmetry) from the reaction of CH with acetylene. These species dimerize with no barrier to form benzene and para-benzyne, respectively. CHCCH is proposed as a reactive intermediate which can add to benzene to give higher polynuclear aromatic hydrocarbons or fullerenes. The addition of a C3H2 unit releases two C-C bond energies and thus the resulting addition product contains sufficient energy to break several CH bonds leading to a reduction in the H to C ratio as the cluster size increases. It is found that iso-C4H3 adds to acetylene to initially give a fulvene radical but that this species rearranges to phenyl radical. Thus, the reaction of acetylene with iso-C4H3 does lead to phenyl radical and the cyclization pathway may also contribute to formation of the initial benzene ring.

Walch, Stephen P.↗