Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “excited state methods”

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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Bulk direct gap MoS2 by plasma induced layer decoupling

Bulk direct transition metal dichalcogenide (TMDC) may have an increased interlayer separation of at least 0.5, 1, or 3 angstroms more than its bulk value. The TMDC may be a bulk direct band gap molybdenum disulfide (MoS2) or a bulk direct band gap tungsten diselenide (WSe2). Oxygen may be between the interlayers. A device may include the TMDC, such as an optoelectronic device, such as an LED, solid state laser, a photodetector, a solar cell, a FET, a thermoelectric generator, or a thermoelectric cooler. A method of making bulk direct transition metal dichalcogenide (TMDC) with increased interlayer separation may include exposing bulk direct TMDC to a remote (aka downstream) oxygen plasma. The plasma exposure may cause an increase in the photoluminescence efficiency of the TMDC, more charge neutral doping, or longer photo-excited carrier lifetimes, as compared to the TMDC without the plasma exposure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Recent Hydrodynamic Modeling Enhancements in OpenFAST: Preprint

To improve the hydrodynamic modeling capabilities of the offshore wind design and modeling tool OpenFAST, a restructuring of the HydroDyn hydrodynamics module was undertaken with several new features implemented. The generation of the wave field is now separated from HydroDyn into a new module called SeaState. Unlike previous versions of HydroDyn, which precomputed the wave kinematics at the undisplaced positions of the hydrodynamic nodes, the new SeaState module computes the complete time history of the wave field at the vertices of a user-defined wave grid. During the simulation, the wave kinematics at any point within the grid can be efficiently interpolated, allowing the strip-theory wave loads to be evaluated based on the wave kinematics at the displaced structure position. A phase correction was also implemented for the potential-flow wave-exciting loads to account for large structure displacements. Several wave-stretching methods were implemented for the strip-theory solution along with a wave-load redistribution method that ensures smooth variation of the nodal loads as the nodes of a discrete hydrodynamic mesh enter and exit the water. The load smoothing is included to avoid the excitation of unphysical high-frequency structural vibration during hydroelastic simulations. The MacCamy-Fuchs diffraction correction for the strip-theory solution and the capability to insert a constrained NewWave into extreme stochastic sea states with directional spreading were also added. The present article documents the formulations of the new improvements to HydroDyn with example applications and numerical results.

constrained wave↗
DOE OSTI2026

NOCI-F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack

Key electronic processes related to molecular excitonic states of finite stacks of indolonaphthyridine molecules are analyzed via the non-orthogonal configuration interaction with fragments (NOCI-F) method. Indolonaphthyridine is an organic chromophore that can undergo several electronic photoexcitation-related intermolecular processes, such as exciton and electron transfer. The structures studied here are noncrystalline arrangements built as either ordered stacks of indolonaphthyridine or stacks extracted from molecular dynamics simulations including thermal disorder. Taking dimers or trimers from either model, we performed CASSCF and NOCI-F calculations to quantify the intermolecular electronic couplings governing singlet fission, excited singlet and triplet diffusion, and hole and electron diffusion processes. Also, comparing the results for the different models, we studied the effect of structural disorder and distortion on these couplings. Finally, we present a newly developed, advanced postanalysis tool. It takes the NOCI-F data as input to carry out a multifragment full Hamiltonian procedure that involves the complete stack, providing physical information not available from the dimer/trimer models, hence giving access to additional insight into the material’s properties.

coupling reactions↗
DOE OSTI2024

X-ray circular dichroism measured by cross-polarization x-ray transient grating

Measuring natural circular dichroism in the x-ray regime to extract stereochemical information from chiral molecules in solution remains a challenge. This is primarily due to technical limitations of the existing synchrotron sources, which hinder access to measurements of local chirality by exploiting core hole electronic transitions. In response to this challenge, we propose an alternative approach: utilizing XFEL-based cross-polarization x-ray transient grating (XTG). This method provides an indirect means to measure x-ray circular dichroism (XCD). Notably, our findings reveal that the signal emerges only once the excited cores have undergone dephasing through relaxation. XTG is now routinely measured in the XUV regime and has recently been made available for hard x-rays. Free electron lasers now offer polarization controls, and XTG can be extended to various polarization states for the two pump beams, making XCD measured by XTG feasible with the current state-of-the-art technology.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Band-mixing effects in one-dimensional charge transfer insulators

The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus established by a complex interplay between the transition-metal (TM)-ligand hopping $t$, charge transfer energy $\Delta_\mathrm{CT}$, and on-site TM Hubbard repulsion $U$. Here, we study the spectral properties of a one-dimensional (1D) analog of such a $pd$ system, with alternating TM $d$ and ligand anion $p$ orbitals situated along a chain. Using the density matrix renormalization group method, we study the model's single-particle spectral function, x-ray absorption spectrum, and dynamical spin structure factor as a function of $\Delta_\mathrm{CT}$ and $U$. In particular, we present results spanning from the Mott insulating ($\Delta_\mathrm{CT} > U$) to negative charge transfer regime $\Delta_\mathrm{CT} < 0$ to gain a better understanding of the ground and momentum-resolved excited state properties of these different regimes. Our results can guide new studies on TMOs that seek to situate them within the Mott-Hubbard/charge transfer insulator classification scheme.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Rapid evaluation of ion thruster lifetime using optical emission spectroscopy

A major life-limiting phenomenon of electric thrusters is the sputter erosion of discharge chamber components. Thrusters for space propulsion are required to operate for extended periods of time, usually in excess of 10,000 hr. Lengthy and very costly life-tests in high-vacuum facilities have been required in the past to determine the erosion rates of thruster components. Alternative methods for determining erosion rates which can be performed in relatively short periods of time at considerably lower costs are studied. An attempt to relate optical emission intensity from an ion bombarded surface (screen grid) to the sputtering rate of that surface is made. The model used a kinetic steady-state (KSS) approach, balancing the rates of population and depopulation of ten low-lying excited states of the sputtered molybdenum atom (MoI) with those of the ground state to relate the spectral intensities of the various transitions of the MoI to the population densities. Once this is accomplished, the population density can be related to the sputtering rate of the target. Radiative and collisional modes of excitation and decay are considered. Since actual data has not been published for MoI excitation rate and decay constants, semiempirical equations are used. The calculated sputtering rate and intensity is compared to the measured intensity and sputtering rates of the 8 and 30 cm ion thrusters.

Rock, B. A.↗
NASA NTRS1985

Rapid evaluation of ion thruster lifetime using optical emission spectroscopy

A major life-limiting phenomenon of electric thrusters is the sputter erosion of discharge chamber components. Thrusters for space propulsion are required to operate for extended periods of time, usually in excess of 10,000 hr. Lengthy and very costly life-tests in high-vacuum facilities have been required in the past to determine the erosion rates of thruster components. Alternative methods for determining erosion rates which can be performed in relatively short periods of time at considerably lower costs are studied. An attempt to relate optical emission intensity from an ion bombarded surface (screen grid) to the sputtering rate of that surface is made. The model used a kinetic steady-state (KSS) approach, balancing the rates of population and depopulation of ten low-lying excited states of the sputtered molybdenum atom (MoI) with those of the ground state to relate the spectral intensities of the various transitions of the MoI to the population densities. Once this is accomplished, the population density can be related to the sputting rate of the target. Radiative and collisional modes of excitation and decay are considered. Since actual data has not been published for MoI excitation rate and decay constants, semiempirical equations are used. The calculated sputtering rate and intensity is compared to the measured intensity and sputtering rates of the 8 and 30 cm ion thrusters.

Rock, B. A.↗
DOE OSTI2024

The bond energy of UN + : Guided ion beam studies of the reactions of U + with N 2 and NO

In this work, a guided ion beam tandem mass spectrometer was used to study the reactions of U + with N 2 and NO. Reaction cross sections were measured over a wide range of energy for both systems. In each reaction, UN + is formed by an endothermic process, thereby enabling the direct measurement of the threshold energy and determination of the UN + bond dissociation energy. For the reaction of U + + N 2 , a threshold energy (E 0 ) of 4.02 ± 0.11 eV was measured, leading to D 0 (UN + ) = 5.73 ± 0.11 eV. The reaction of U + + NO yields UO + through an exothermic, barrierless process that proceeds with 94 ± 23% efficiency at the lowest energy. Analysis of the endothermic UN + cross section in this reaction provides E 0 = 0.72 ± 0.11 eV and, therefore, D 0 (UN + ) = 5.78 ± 0.11 eV. Averaging the values obtained from both reactions, we report D 0 (UN + ) = 5.76 ± 0.13 eV as our best value (uncertainty of two standard deviations). Combined with precise literature values for the ionization energies of U and UN, we also derive D 0 (UN) = 5.86 ± 0.13 eV. Both bond dissociation energies agree well with high-level theoretical treatments in the literature. The formation of UN + in reaction of U + with NO also exhibits a considerable increase in reaction probability above ~3 eV. Theory suggests that this may be consistent with the formation of UN + in excited quintet spin states, which we hypothesize are dynamically favored because the number of 5f electrons in reactants and products is conserved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Second harmonic generation for estimating state of charge of lithium-ion batteries

This study applied the nonlinear ultrasonic method, second harmonic generation, to precisely estimate the state of charge (SoC) in lithium-ion batteries. The second harmonic of the longitudinal wave is generated on a pouch cell battery at 5 MHz with a through-transmission setup. The relative nonlinear parameter β' is determined by analyzing the amplitudes at the fundamental and second harmonic frequencies. To enhance the nonlinear parameter's measurement accuracy, multiple excitation amplitudes are employed. Two separate charge/discharge tests (four-cycle and eight-cycle) are conducted on the battery at a rate of C/10. The nonlinear parameter is measured periodically during the charge/discharge process, and temperature compensation is applied to the measurement. The correlation curves between the nonlinear parameter and the actual SoC align well for the four-cycle and eight-cycle tests, and a robust linear relationship is observed for both correlation curves. A linear model and a second-order polynomial model are applied to fit the correlation using all data points from both tests. The two models are employed to validate the SoC prediction on a second battery by using a four-cycle test. Furthermore, the results indicate that both models can predict the SoC with an accuracy of approximately 3%, whereas the polynomial model demonstrates smaller errors in the regions near 0% and 100% SoC. Therefore, the nonlinear parameter β', measured through the second harmonic generation, can effectively predict lithium-ion battery SoC with an accuracy of less than 3%.

25 ENERGY STORAGE↗
DOE OSTI2023

Transportation Fatigue Testing of the pHB650 Power Coupler Antenna for the PIP-II Project at Fermilab

The PIP-II Project will see international shipment of cryomodules from Europe to the United States, and as such, the shocks which can occur during shipment pose a risk to the internal components. Of particular concern is the coupler ceramic window and surrounding brazes, which can see relatively high stress during an excitation event. Since the antenna design is new, and because of the setback failure would create, a cyclic stress test was devised for the antenna. This paper presents the experimental methods, setup, and results of the test.

43 PARTICLE ACCELERATORS↗
NASA NTRS1982

Density measurement in air with a saturable absorbing seed gas

A method for making density measurements in a compressible flow by using off resonance laser induced fluorescence is studied. The seed molecule chosen for study is the iodine molecule which is excited with the 514.5 nm line of the argon ion laser whose output is frequency tuned, by as much as 3 GHz, relative to a strong iodine transition using an intracavity etalon. The theory which was developed to analyze the effect will be used in conjunction with two experiments being conducted to further study the method an acoustic resonance tube in which controlled perturbations about a uniform state are produced, and a small supersonic jet in which the conditions of the flow vary widely from point to point.

Baganoff, D.↗
NASA NTRS1988

Eikonal solutions to optical model coupled-channel equations

Methods of solution are presented for the Eikonal form of the nucleus-nucleus coupled-channel scattering amplitudes. Analytic solutions are obtained for the second-order optical potential for elastic scattering. A numerical comparison is made between the first and second order optical model solutions for elastic and inelastic scattering of H-1 and He-4 on C-12. The effects of bound-state excitations on total and reaction cross sections are also estimated.

Cucinotta, Francis A.↗
NASA NTRS1990

Vibrational energy transfer in OH X 2Pi(i), v = 2 and 1

Using an IR-pump/UV-probe method in a flow discharge cell, vibrational energy transfer in OH X 2Pi(i) has been studied. OH is prepared in v = 2 by overtone excitation, and the time evolution of population in v = 2 and 1 monitored by laser-induced fluorescence. Rate constants for vibrational relaxation by the colliders H2O, NH3, CO2, and CH4 were measured. Ratios of rate constants for removal from the two states, k2/k1, range from two to five.

Raiche, George A.↗
DOE OSTI2025

Nonresonant Raman Control of Ferroelectric Polarization

Important advances is recently made in the search for materials with complex multi-phase landscapes that host photoinduced metastable collective states with exotic functionalities. In almost all cases so far, the desired phases are accessed by exploiting light–matter interactions via the imaginary part of the dielectric function through above-bandgap or resonant mode excitation. Nonresonant Raman excitation of coherent modes is experimentally observed and proposed for dynamic material control, but the resulting atomic excursion is limited to perturbative levels. Here, in this study, this challenge is overcome by employing nonresonant ultrashort pulses with low photon energies well below the bandgap. Using mid-infrared pulses, ferroelectric reversal is induced in lithium niobate, and the large-amplitude mode displacements are characterized through femtosecond stimulated Raman scattering and second harmonic generation. This approach, validated by first-principle calculations, defines a novel method for synthesizing hidden phases with unique functional properties and manipulating complex energy landscapes at reduced energy consumption and ultrafast speeds.

Shi, Jiaojian [Stanford Univ., CA (United States);↗
DOE OSTI2025

Five-body systems with Bethe-Salpeter equations

We extend the Bethe-Salpeter formalism to systems made of five valence particles. Restricting ourselves to two-body interactions, we derive the subtraction terms necessary to prevent overcounting. We solve the five-body Bethe-Salpeter equation numerically for a system of five scalar particles interacting by a scalar exchange boson. To make the calculations tractable, we implement properties of the permutation group S 5 and construct an approximation based on intermediate two- and three-body poles. We extract the five-body ground and excited states along with the spectra obtained from the two-, three-, and four-body equations. In the limit of a massless exchange particle, the two-, three, four- and five-body states coexist within a certain range of the coupling strength, whereas for heavier exchange particles the five-body system becomes Borromean. Our study serves as a building block for the calculation of pentaquark properties using functional methods.

Eichmann, Gernot [Univ. of Graz (Austria)] (ORCID:↗
DOE OSTI2024

Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

Since its appearance in and recent re-investigation in the dimethylpiperazine cation (DMP + ) has generated considerable discussion and controversy in the scientific literature over the existence of stable, local energy minima in this molecular system. Specifically, prior assumptions that the Rydberg state and radical cation of DMP are similar have led to significant confusion and debate regarding the accuracy of various quantum chemistry methods and the existence of stable configurations of DMP+ itself. The purpose of this Viewpoint is to highlight recent studies that call into question the main findings in the previously mentioned works as well as present new CCSDT (Coupled-Cluster with Single, Double, and Triple excitations) calculations to finally bring closure to this controversy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Photochemical and Photophysical Dynamics of the Aqueous Ferrate(VI) Ion

Ferrate(VI) has the potential to play a key role in future water supplies. Furthermore, its salts have been suggested as “green” alternatives to current advanced oxidation and disinfection methods in water treatment, especially when combined with ultraviolet light to stimulate generation of highly oxidizing Fe(V) and Fe(IV) species. However, the nature of these intermediates, the mechanisms by which they form, and their roles in downstream oxidation reactions remain unclear. Here, we use a combination of optical and X-ray transient absorption spectroscopies to study the formation, interconversion, and relaxation of several excited-state and metastable high-valent iron species following excitation of aqueous potassium ferrate(VI) by ultraviolet and visible light. Branching from the initially populated ligand-to-metal charge transfer state into independent photophysical and photochemical pathways occurs within tens of picoseconds, with the quantum yield for the generation of reactive Fe(V) species determined by relative rates of the competing intersystem crossing and reverse electron transfer processes. Relaxation of the metal-centered states then occurs within 4 ns, while the formation of metastable Fe(V) species occurs in several steps with time constants of 250 ps and 300 ns. Results here improve the mechanistic understanding of the formation and fate of Fe(V) and Fe(IV), which will accelerate the development of novel advanced oxidation processes for water treatment applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Investigating the p--π ± and p--p--π ± dynamics with femtoscopy in pp collisions at $\sqrt{s}$ = 13 TeV

The interaction between pions and nucleons plays a crucial role in hadron physics. It represents a fundamental building block of the low-energy QCD dynamics and is subject to several resonance excitations. This work studies the p--π ± dynamics using femtoscopic correlations in high-multiplicity pp collisions at $\sqrt{s}$ = 13 TeV measured by ALICE at the LHC. As the final-state interaction between protons and pions is well constrained by scattering experiments and the study of pionic hydrogen, the results give access to information on the particle-emitting source in pp collisions using the femtoscopy methods. The scaling of the source size of primordial protons and pions against their pair transverse mass is extracted. The results are compared with the source sizes studied with p–p, p--K + , and π ± –π ± pairs by ALICE in the same collision system and are found to be in agreement for the different particle pairs. This reinforces recent findings by ALICE of a common emission source for all hadron-pairs in pp collisions at LHC energies. Furthermore, the p--p--π ± systems are studied using three-particle femtoscopy in pp collisions at TeV. The presence of three-body effects is analyzed utilizing the cumulant expansion method. In this formalism, the known two-body interactions are subtracted in order to isolate the three-body effects. For both, p--p--π + and p--p--π – , a non-zero cumulant is found, indicating effects beyond pairwise interactions. These results give information on the coupling of the pion to multiple nucleons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗