Search NASA⌕ Search

SEARCH · Search NASA

Results for “Laser science”

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 127 records · Page 7

Benchmarking third-order cluster perturbation theory for electronically excited states

In this study, we investigate the reliability of cluster perturbation (CP) theory applied to the calculation of electronically excited states through a comprehensive benchmark. In CP theory, perturbative corrections are added to the properties of a parent excitation space, which converge toward the properties of a target excitation space. For the CPS(D-n) model, perturbative corrections through order n are added to the coupled cluster singles (CCS) excitation energies to target the coupled cluster singles and doubles (CCSD) excitation energies. Through a comparative analysis of excitation energy calculations across a diverse set of molecules and wavefunction methods, we present a comprehensive evaluation of the accuracy of the third-order CPS(D) model, CPS(D-3), in calculating excitation energies. Further, our findings demonstrate that CPS(D-3) is a reliable alternative to established methods, particularly CCSD, while systematically overestimating the excitation energies compared to high-level coupled cluster methods such as CC3. These results highlight the strengths and limitations of CPS(D-3), as well as the promising directions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Carbon in GaN as a nonradiative recombination center

Trap-assisted nonradiative recombination has been shown to limit the efficiency of optoelectronic devices. While substitutional carbon (⁠C N ) has been suggested to be a nonradiative recombination center in GaN devices, a complete recombination cycle including the two charge-state transition levels has not been previously described. In this work, we investigate the trap-assisted recombination process due to C N in GaN, including multiphonon emission, radiative recombination, trap-assisted Auger–Meitner (TAAM) recombination as well as thermal emission of holes. Our study shows the key role of TAAM processes at the high carrier densities relevant for devices. We also reveal the carrier-density regimes where thermal emission and radiative recombination are expected to play an observable role. Our results highlight that carbon concentrations exceeding ~10 17 cm −3 can have a noticeable impact on device efficiency, not just in GaN active layers but also in InGaN and AlGaN. Furthermore, our comprehensive formalism not only offers detailed results for carbon but also provides a general framework for assessing the multiple processes that participate in trap-assisted recombination in semiconductors.

36 MATERIALS SCIENCE↗

Electron–positron pair annihilation in kinetic plasma

The process of electron–positron pair annihilation, driven by strong fields (inverse Schwinger mechanism) and high-frequency waves, is studied using the Dirac–Heisenberg–Wigner formalism. In an electron–positron plasma, the presence of a strong field leads to both pair creation and annihilation. Depending on plasma properties such as non-degeneracy and the momentum distribution, pair annihilation can dominate over pair creation. The energy released from annihilated pairs can lead to an enhancement of the field energy, provided that the plasma effectively blocks the creation of new pairs. Additionally, pair annihilation induced by high-frequency waves is shown to occur when the photon energy matches the energy of the pairs in the plasma.

Al-Naseri, Haidar [SLAC National Accelerator Labor↗

Time-resolved site-selective imaging of predissociation and charge transfer dynamics: the CH 3 I B-band

The predissociation dynamics of the 6s (B 2 E) Rydberg state of gas-phase CH 3 I were investigated by time-resolved Coulomb-explosion imaging using extreme ultraviolet (XUV) free-electron laser pulses. Inner-shell ionization at the iodine 4d edge was utilized to provide a site-specific probe of the ensuing dynamics. The combination of a velocity-map imaging (VMI) spectrometer coupled with the pixel imaging mass spectrometry (PImMS) camera permitted three-dimensional ionic fragment momenta to be recorded simultaneously for a wide range of iodine charge states. In accord with previous studies, initial excitation at 201.2 nm results in internal conversion and subsequent dissociation on the lower-lying A-state surface on a picosecond time scale. Examination of the time-dependent yield of low kinetic energy iodine fragments yields mechanistic insights into the predissociation and subsequent charge transfer following multiple ionization of the iodine products. The effect of charge transfer was observed through differing delay-dependencies of the various iodine charge states, from which critical internuclear distances for charge transfer could be inferred and compared to a classical over-the-barrier model. Time-dependent photofragment angular anisotropy parameters were extracted from the central slice of the Newton sphere, without Abel inversion, and highlight the effect of rotation of the parent molecule before dissociation, as observed in previous works. Our results demonstrate the ability to perform three-dimensional ion imaging at high event rates and showcase the potential benefits of this approach, particularly in relation to further time-resolved studies at free-electron laser facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗

Melting temperature measurement of refractory oxide ceramics as a function of oxygen fugacity using containerless methods

An aerodynamic conical nozzle levitator (CNL) has been used to measure the melting temperatures of refractory ceramics. The well-established method of cooling traces has been adapted to allow measurements for air-sensitive samples using a controlled atmosphere, where the oxygen partial pressure can be adjusted and monitored in real time. In this study, we explain the details of a system that we developed for use at the Spallation Neutron Source (Oak Ridge National Laboratory). Measurements of the melting behavior of (Fe,Cr,Al) 3 O 4 spinels were made between log (PO 2 (atm)) of -0.7 and -5. The melting temperature of hercynite is found to be oxygen potential dependent, ranging between 1692 and 1767°C at log (PO 2 ) values from -4.42 to -0.70.

36 MATERIALS SCIENCE↗

Visualizing the strong field–induced molecular breakup of C 60 via x-ray diffraction

Laser-driven dynamics in polyatomic molecules poses a complex many-body problem. Understanding intense light-matter interaction is crucial for steering intramolecular quantum dynamical processes. Here, we record time-resolved x-ray diffraction images of C 60 molecules during and after their interaction with intense near-infrared fields, giving direct access to structural changes of the molecules and their fragmentation in real time. Tuning the intensity of the excitation pulses, we uncover a transition from a weak-field regime of excited but stable molecules to a high-field regime dominated by Coulomb explosion. In the transition region, the molecules expand by up to 50% of their initial size within just 140 fs, with major fragmentation only setting in afterward. This work demonstrates that x-ray diffractive imaging is capable of retrieving time-resolved structural information of large molecules reshaped by intense laser fields. Laser-driven fragmentation is a first step toward observing molecular processes modified by laser fields of increasing intensity.

Schnorr, Kirsten [Paul Scherrer Inst. (PSI), Villi↗

Final Report from Cal Poly on LLNL sponsored project

This final report consists of updates the project for the entire project period. The project started in 2018, ends on Sep 30th, 2020. Topics included are: Powder removal; Tensile Properties Test; Powder Flowability; and Thin walled Structure. Reports are included for each area.

36 MATERIALS SCIENCE↗

Raman Spectroscopy to Detect and Measure NOW Pheromones. Annual Report [2021]

Insect sex pheromones are chemical compounds that insects release to attract mates over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can be effectively used to reduce crop damage. How mating disruption works is not fully established and likely varies across products and target species. For instance, it is not well understood how synthetic pheromones compete with natural pheromones and, in the case of monitoring, how efficaciously the insect follows the diffusing plumes and how those evolve from emission points, especially across large blocks and at plot borders. We proposed to evaluate the use of enhanced Raman spectroscopy for the detection of synthetic and natural NOW pheromones and, were that to be successful, use it in subsequent years to measure pheromone diffusion in orchards.

47 OTHER INSTRUMENTATION↗

Raman Spectroscopy to Detect and Measure NOW Pheromones. Annual Report [Dec 2021]

Insect sex pheromones are chemical compounds that insects release to attract mates over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can be effectively used to reduce crop damage. How mating disruption works is not fully established and likely varies across products and target species. For instance, it is not well understood how synthetic pheromones compete with natural pheromones and, in the case of monitoring, how efficaciously the insect follows the diffusing plumes and how those evolve from emission points, especially across large blocks and at plot borders. We proposed to evaluate the use of enhanced Raman spectroscopy for the detection of synthetic and natural NOW pheromones and, were that to be successful, use it in subsequent years to measure pheromone diffusion in orchards.

47 OTHER INSTRUMENTATION↗

Raman Spectroscopy to Detect and Measure NOW Pheromones

Insect sex pheromones are chemical compounds that insects release to attract mates over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts. There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can effectively help reducing crop damage. How mating disruption works is not fully established and likely varies across products and target species. For instance, it is not well understood how synthetic pheromones compete with natural ones and, in the case of monitoring, how efficaciously the insect follows the diffusing plumes and how those evolve from emission points, especially across large blocks and at plot borders.

47 OTHER INSTRUMENTATION↗

Feasibility of using distributed chemical sensing for CO2 leakage monitoring

The feasibility study focused on the development of new fiber for distributed chemical sensing (DCS) that will allow direct detection of CO 2 leakages in the environment. This is particularly important for monitoring well integrity for carbon capture and storage (CCS), to provide early warning for an incoming well failure and potential CO 2 leaking through it. We proposed using optical spectroscopy in optical fiber for direct detection of CO 2 . The main approach is based on Raman interrogation within gas-filled Holey Fibers (HoFs), so that the location and concentration of the gases would be provided simultaneously via backscattering. Additionally, Infrared (IR) Absorption Spectroscopy could also be used, and the architecture would be more discrete since interleaving with standard solid core fibers and Fiber Bragg Grating (FBG) sections is required to enable reflection to the I/O controls. The possible Raman length or the IR numbers of sections would be defined based on signal to noise ratio. The optical spectroscopy methodology would overcome current roadblocks to CCS, as fiber optics will allow for CO 2 (and other gases) detection in wells with direct in-situ measurements of concentration along with other important parameters such as temperature and pressure as the baseline of environment background.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Advancing Enhanced Raman Spectroscopy to Detect and Measure NOW Pheromones (CPRB 2022 proposal)

Insect sex pheromones are chemical compounds that insects release to attract their partners over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts. These pheromone-based strategies can include monitoring, mating disruption, mass trapping, attract-and-kill and push-pull. There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can be effectively used to reduce crop damage by this pest. Just how mating disruption works is not fully established and likely varies across products and target species. For instance, the extent to which synthetic pheromones compete with natural pheromone is not well understood, or in the case of monitoring, how efficaciously the insect follows the diffusing plumes, especially across large blocks and at plot borders. Furthermore, there may be specific conditions under which poor or impeded diffusion of synthetic pheromone diminishes the disruption effect, which could result in some males effectively locating females for reproduction. At the same time, many commercially available synthetic lures are also available, and growers have been effectively using them to track population development – although the attractive range of these lures remains unclear. That is, while pheromone lures can attract many moths, the relationship between trap capture and local populations, much less crop damage, remains unclear. Regardless of the emission source (aerosol puffers, meso emitters, lures etc.), we currently lack the ability to fully understand how these synthetic pheromone compounds diffuse away from their point-source of emission – and subsequently how this might affect the efficacy of mating disruption and/or the accuracy of monitoring efforts. Raman spectroscopy (RS) may offer a means to detect synthetic pheromone because of its analytical properties and recent technological advancements. In combination with nanostructured probes, RS has a demonstrated capability to detect volatiles at extremely low concentrations. While other methods for detecting pheromones have proven to be successful, such analytical methods like mass spectrometry (MS) gas chromatography (GC) require sampling in the fields and are not real-time. Other methods such as EAG/ EAD are also invasive (use antennas) but are of course valuable. Opto-electronic, micro and nano sensors just recently enticed interest. We fall in this latter category, proposing the use of optical spectroscopy (Raman) in a fiber aided by nanostructures to provide a chemical fingerprint without transductions and in real-time (i.e. no sampling). To date, we have been able to generate Raman signatures for the main chemicals in synthetic pheromones (a first for science, to the best of our knowledge), observe their trends at different concentrations, and also provide a clear distinction of such signatures in mixed samples via Principal Component Analysis (PCA) – all of which strengthens our conclusions on the ability of RS to detect emissions in more realistic conditions. We also established processes to enhance the detection sensitivity via preconcentration with Solid Phase Micro Extraction (SPME) fibers and Surface Enhanced Raman Spectroscopy (SERS) to increase the overall optical signals. Furthermore, we explored limitations and requirements for detecting from dispensers, lures, or live moths, including Dept. of Energy and CA State regulatory approvals. Finally, we setup some of our first “orchard in a box” experiments to measure pheromone diffusion along with developing appropriate models.

42 ENGINEERING↗

S&TR Jan-Feb 2024 (Wind Tunnel - EMIT Issue)

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

99 GENERAL AND MISCELLANEOUS↗

Structural Insights into the Dynamics of Water in SOD1 Catalysis and Drug Interactions

Superoxide dismutase 1 (SOD1) is a crucial enzyme that protects cells from oxidative damage by converting superoxide radicals into H 2 O 2 and O 2 . This detoxification process, essential for cellular homeostasis, relies on a precisely orchestrated catalytic mechanism involving the copper cation, while the zinc cation contributes to the structural integrity of the enzyme. This study presents the 2.3 Å crystal structure of human SOD1 (PDB ID: 9IYK), revealing an assembly of six homodimers and twelve distinct active sites. The water molecules form a complex hydrogen-bonding network that drives proton transfer and sustains active site dynamics. Our structure also uncovers subtle conformational changes that highlight the intrinsic flexibility of SOD1, which is essential for its function. Additionally, we observe how these dynamic structural features may be linked to pathological mutations associated with amyotrophic lateral sclerosis (ALS). By advancing our understanding of hSOD1’s mechanistic intricacies and the influence of water coordination, this study offers valuable insights for developing therapeutic strategies targeting ALS. Our structure’s unique conformations and active site interactions illuminate new facets of hSOD1 function, underscoring the critical role of structural dynamics in enzyme catalysis. Moreover, we conducted a molecular docking analysis using SOD1 for potential radical scavengers and Abelson non-receptor tyrosine kinase (c-Abl, Abl1) inhibitors targeting misfolded SOD1 aggregation along with oxidative stress and apoptosis, respectively. The results showed that CHEMBL1075867, a free radical scavenger derivative, showed the most promising docking results and interactions at the binding site of hSOD1, highlighting its promising role for further studies against SOD1-mediated ALS.

60 APPLIED LIFE SCIENCES↗