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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.

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At least 325 records · Page 18

Photodissociation dynamics of the tert -butyl perthiyl radical

Here, the photodissociation dynamics of the tert-butyl perthiyl (t-BuSS) radical are investigated by fast-beam coincidence translational spectroscopy. A fast (6 keV-8 keV) beam of neutral t-BuSS radicals is produced via photodetachment of the corresponding anion, followed by photodissociation at 248 nm (5.00 eV) or 193 nm (6.42 eV) and coincident detection of the neutral products. Photofragment mass and translational energy distributions are obtained at both wavelengths. At 248 nm, the dominant product channel (90%) is found to be S loss, with a product translational energy distribution that peaks close to the maximum available energy and an anisotropic photofragment angular distribution, indicating dissociation along a repulsive excited state. A minor channel (10%) leading to the formation of S 2 + t-Bu is also observed. At 193 nm, both two- and three-body dissociation are observed. The formation of S 2 + t-Bu is the dominant two-body product channel, with multiple electronic states of the S 2 molecule produced via excited-state dissociation processes. The formation of S + t-BuS is a minor two-body channel at this dissociation energy. The three-body channels are S 2 + H + isobutene, S 2 + CH 3 + propene, and S + SH + isobutene. The first two of these channels result from a sequential dissociation process in which the loss of S 2 from t-BuSS results in ground-state t-Bu with sufficient internal energy to undergo secondary fragmentation. The third three-body channel, S + SH + isobutene, is attributed to the loss of internally excited HS 2 from t-BuSS, which then rapidly dissociates to form S + SH in an asynchronous concerted dissociation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Excited state dynamics of cis , cis -1,3-cyclooctadiene: UV pump VUV probe time-resolved photoelectron spectroscopy

We present UV pump, vacuum ultraviolet probe time-resolved photoelectron spectroscopy measurements of the excited state dynamics of cis,cis-1,3-cyclooctadiene. A 4.75 eV deep UV pump pulse launches a vibrational wave packet on the first electronically excited state, and the ensuing dynamics are probed via ionization using a 7.92 eV probe pulse. The experimental results indicate that the wave packet undergoes rapid internal conversion to the ground state in under 100 fs. Comparing the measurements with electronic structure and trajectory surface hopping calculations, we are able to interpret the features in the measured photoelectron spectra in terms of ionization to several states of the molecular cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding the chemical contribution to the enhancement mechanism in SERS: Connection with Hammett parameters

The enhancement mechanism due to the molecule-surface chemical interaction in surface-enhanced Raman scattering (SERS) has been characterized using a theoretical approach based on time dependent density functional theory. This includes a systematic study of the chemical mechanism (CM) to the SERS enhancement for halogen substituted benzenethiols interacting with a silver cluster. Changing the halogen on benzenethiol enables us to systematically modulate interactions between the benzenethiol ring and the metal cluster. We observe a decrease in the CM enhancement factor with an increase in atomic number of the halogen for para- substitutions. For meta- substitutions, there is no such trend. However, the results scale linearly with the Hammett parameters for both meta and para halogens, which provides an important predictive tool for interpreting chemical enhancements. We also study the effect of solvation on the CM, showing that there is a systematic increase in enhancement with increasing solvent dielectric constant. As a result, the correlation of CM with other properties, such as the amount of charge transfer between adsorbate and metal, or the excitation energies of charge transfer states, is much less predictive than the Hammett parameter correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Semiconductor nanocrystal photocatalysis for the production of solar fuels

Colloidal semiconducting nanocrystals (NCs) are powerful elements of a photocatalytic system useful for enabling a variety of chemical transformations owing to their strong light-absorbing properties and high degree of size-, shape-, and composition-tunability. Key to their utility is our understanding of the photoinduced charge transfer processes required for these photochemical transformations. This Perspective will focus on the implementation of semiconductor NCs for photochemical fuel formation. Three general system designs for photocatalytic proton reduction using semiconductor NCs will be reviewed: metal–semiconductor heterostructures, NC photosensitizers with molecular catalysts, and hydrogenase-based systems. Additionally, other relevant reactions toward solar fuel targets, such as CO 2 and N 2 reductions with NCs, will also be highlighted. Illustrating the versatile roles that NCs can play in light-driven chemical reactions, advances made toward NC-catalyzed organic transformations will be discussed. Finally, we will share a few concluding thoughts and perspectives on the future of the field, with a focus on goals toward improving and implementing NC-based technologies for solar fuel development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Polyvinyl acetate-based polymer host for optical and far-infrared spectroscopy of individualized nanoparticles

Preparation techniques for producing films of individualized solution-dispersed nanoparticles (NPs) for optical spectroscopy are frequently technically challenging and tailored for a specific NP system. In this work, we present a rapid, easy, and economical technique for producing polyvinyl acetate (PVAc)-based NP-polymer films on the order of 100’s of micrometers thick that exhibit high uniformity, low aggregation, excellent optical transparency, and low terahertz absorption. In addition, we find that these films are robust at cryogenic temperatures and have a high laser damage threshold of 0.3 TW cm –2 , which make them suitable for pulsed laser measurements. We show that free-standing, flexible, PVAc films can incorporate both one-dimensional single-wall carbon nanotubes (SWCNTs) and zero-dimensional Au NPs. Using absorbance, Raman scattering, and photoluminescence excitation spectroscopy, we observe that SWCNT individualization is maintained, and minimized polymer strain imposed, when the nanotubes are transitioned from the solution to the polymer host. This PVAc-based polymer host presents researchers with a straightforward method for producing free-standing and flexible NP films with low aggregation.

36 MATERIALS SCIENCE↗

Efficient excimer-based white OLEDs with reduced efficiency roll-off

A tetradentate Pt(II) complex, Pt2O2-p2m, which exhibits both efficient monomer and excimer emission, was synthesized. Through rational device design to broaden the recombination zone, an OLED device employing Pt2O2-p2m demonstrated an impressively high peak external quantum efficiency (EQE) of 21.5% and a warm white emission with a color rendering index of 71 and Commission Internationale de L'Eclairage coordinates of (0.409, 0.458). Moreover, a reduced efficiency roll-off was also observed to retain high EQE values of 20% EQE at 1000 cd/m 2 and 17% EQE at 5000 cd/m 2 , and an LT70 (time to 70% initial luminance) was estimated to be over 150 h at 1000 cd/m2 under constant operation at accelerated driving conditions.

36 MATERIALS SCIENCE↗

Solution-phase p-type doping of highly enriched semiconducting single-walled carbon nanotubes for thermoelectric thin films

Single-walled carbon nanotubes (SWCNTs) are attractive materials for next-generation energy-harvesting technologies, including thermoelectric generators, due to their tunable opto-electronic properties and high charge carrier mobilities. Controlling the Fermi level within these unique 1D nanomaterials is often afforded by charge transfer interactions between SWCNTs and electron or hole accepting species. Conventional methods to dope SWCNT networks typically involve the diffusion of molecular redox dopant species into solid-state thin films, but solution-phase doping could potentially provide routes and/or benefits for charge carrier transport, scalability, and stability. Here, we develop a methodology for solution-phase doping of polymer-wrapped, highly enriched semiconducting SWCNTs using a p-type charge transfer dopant, F4TCNQ. This allows doped SWCNT inks to be cast into thin films without the need for additional post-deposition doping treatments. We demonstrate that the introduction of the dopant at varying stages of the SWCNT dispersion process impacts the ultimate thermoelectric performance and observe that the dopant alters the polymer selectivity for semiconducting vs metallic SWCNTs. In contrast to dense semiconducting polymer films, where solution-phase doping typically leads to disrupted morphologies and poorer TE performance than solid-state doping, thin films of solution-doped s-SWCNTs perform similarly to their solid-state doped counterparts. Interestingly, our results also suggest that solution-phase F4TCNQ doping leads to fully ionized and dimerized F4TCNQ anions in solid-state films that are not observed in films doped with F4TCNQ after deposition. Our results provide a framework for the application of solution-phase doping to a broad array of high-performance SWCNT-based thermoelectric materials and devices that may require high-throughput deposition techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Mapping wave packet bifurcation at a conical intersection in CH 3 I by attosecond XUV transient absorption spectroscopy

Extreme ultraviolet (XUV) transient absorption spectroscopy has emerged as a sensitive tool for mapping the real-time structural and electronic evolution of molecules. Here, attosecond XUV transient absorption is used to track dynamics in the A-band of methyl iodide (CH 3 I). Gaseous CH 3 I molecules are excited to the A-band by a UV pump (277 nm, ~20 fs) and probed by attosecond XUV pulses targeting iodine I(4d) core-to-valence transitions. Owing to the excellent temporal resolution of the technique, passage through a conical intersection is mapped through spectral signatures of nonadiabatic wave packet bifurcation observed to occur at 15 ± 4 fs following UV photoexcitation. The observed XUV signatures and time dynamics are in agreement with previous simulations [H. Wang, M. Odelius, and D. Prendergast, J. Chem. Phys. 151, 124106 (2019)]. Furthermore, due to the short duration of the UV pump pulse, coherent vibrational motion in the CH 3 I ground state along the C-I stretch mode (538 ± 7 cm -1 ) launched by resonant impulsive stimulated Raman scattering and dynamics in multiphoton excited states of CH 3 I are also detected.

36 MATERIALS SCIENCE↗

Design and characterization of surface molecular assemblies for the preparation of solar fuels

A key issue in solar energy conversion is the utilization of solar energy for the preparation of solar fuels. In this area, artificial photosynthesis offers promising approaches for the conversion of H 2 O and CO 2 into usable solar fuels. This review highlights both the design and characterization of surface molecular assemblies for the preparation of solar fuels. It includes mechanistic summaries of the details of the underlying surface chemical reactions including water oxidation and proton/water reduction. The surface mechanisms are shown to integrate molecular reactivity with surface electron transfer in integrated assemblies that lead to impressive efficiencies for water oxidation and proton or CO 2 reduction.

catalysts and catalysis↗

Asynchronous x-ray multiprobe data acquisition for x-ray transient absorption spectroscopy

Laser pump X-ray Transient Absorption (XTA) spectroscopy offers unique insights into photochemical and photophysical phenomena. X-ray Multiprobe data acquisition (XMP DAQ) is a technique that acquires XTA spectra at thousands of pump-probe time delays in a single measurement, producing highly self-consistent XTA spectral dynamics. In this work, we report two new XTA data acquisition techniques that leverage the high performance of XMP DAQ in combination with High Repetition Rate (HRR) laser excitation: HRR-XMP and Asynchronous X-ray Multiprobe (AXMP). HRR-XMP uses a laser repetition rate up to 200 times higher than previous implementations of XMP DAQ and proportionally increases the data collection efficiency at each time delay. This allows HRR-XMP to acquire more high-quality XTA data in less time. AXMP uses a frequency mismatch between the laser and x-ray pulses to acquire XTA data at a flexibly defined set of pump-probe time delays with a spacing down to a few picoseconds. AXMP introduces a novel pump-probe synchronization concept that acquires data in clusters of time delays. Further, the temporally inhomogeneous distribution of acquired data improves the attainable signal statistics at early times, making the AXMP synchronization concept useful for measuring sub-nanosecond dynamics with photon-starved techniques like XTA. In this paper, we demonstrate HRR-XMP and AXMP by measuring the laser-induced spectral dynamics of dilute aqueous solutions of Fe(CN) 6 4₋ and [Fe II (bpy) 3 ] 2+ (bpy: 2,2'-bipyridine), respectively.

47 OTHER INSTRUMENTATION↗

The high pressure dependence of x-ray induced decomposition of cadmium oxalate

The high proclivity of x rays to destabilize and distort molecular structures has been previously utilized in the synthesis of novel compounds. Here, we show that x-ray induced decomposition of cadmium oxalate induces chemical and structural transformations only at 0.5 and 1 GPa. Using x-ray diffraction and Raman spectroscopy, the synthesized product is identified as cadmium carbonate with cadmium oxalate remnants, which is stable under ambient conditions. At ambient and >1 GPa pressures, only degradation of the electronic density distribution is observed. The transformation kinetics are examined in terms of Avrami’s model, which demonstrates that despite the necessity of high pressure for efficient x-ray induced synthesis of cadmium carbonate, the rate and geometry of structural synthesis in the 0.5–1 GPa pressure range do not depend on the applied pressure. In addition, the possible role of intermolecular distance and molecular mobility in transformation yield is also discussed. Our experimental results indicate that x-ray induced photochemical synthetic pathways can be modulated and optimized by specific parameter selection such as high pressure.

36 MATERIALS SCIENCE↗

Embrace the darkness: An experimental perspective on organic exciton–polaritons

Organic polaritonics has emerged as a captivating interdisciplinary field that marries the complexities of organic photophysics with the fundamental principles of quantum optics. By harnessing strong light–matter coupling in organic materials, exciton–polaritons offer unique opportunities for advanced device performance, including enhanced energy transport and low-threshold lasing, as well as new functionalities like polariton chemistry. In this review, we delve into the foundational principles of exciton–polaritons from an experimental perspective, highlighting the key states, processes, and timescales that govern polariton phenomena. Our review centers on the spectroscopy of exciton–polaritons. We overview the primary spectroscopic approaches that reveal polariton phenomena, and we discuss the challenges in disentangling polaritonic signatures from spectral artifacts. We discuss how organic materials, due to their complex photophysics and disordered nature, not only present challenges to the conventional polariton models but also provide opportunities for new physics, like manipulating dark electronic states. As the research field continues to grow, with increasingly complex materials and devices, this review serves as a valuable introductory guide for researchers navigating the intricate landscape of organic polaritonics.

36 MATERIALS SCIENCE↗

Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging

Site-selective probing of iodine 4d orbitals at 13.1 nm was used to characterize the photolysis of CH 2 I 2 and CH 2 BrI initiated at 202.5 nm. Time-dependent fragment ion momenta were recorded using Coulomb explosion imaging mass spectrometry and used to determine the structural dynamics of the dissociating molecules. Correlations between these fragment momenta, as well as the onset times of electron transfer reactions between them, indicate that each molecule can undergo neutral three-body photolysis. For CH 2 I 2 , the structural evolution of the neutral molecule was simultaneously characterized along the C–I and I–C–I coordinates, demonstrating the sensitivity of these measurements to nuclear motion along multiple degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Managing photon flux in a miniaturized photoionization detector

Miniaturized photoionization detectors (PIDs) are used in conjunction with gas chromatography systems to detect volatile compounds in gases by collecting the current from the photoionized gas analytes. PIDs should be inexpensive and compatible with a wide range of analyte species. One such PID is based on the formation of a He plasma in a dielectric barrier discharge (DBD), which generates vacuum UV (VUV) photons from excited states of He to photoionize gas analytes. There are several design parameters that can be leveraged to increase the ionizing photon flux to gas analytes to increase the sensitivity of the PID. To that end, the methods to maximize the photon flux from a pulsed He plasma in a DBD-PID were investigated using a two-dimensional plasma hydrodynamics model. The ionizing photon flux originated from the resonance states of helium, He(3P) and He(2 1 P), and from the dimer excimer He 2 *. While the photon flux from the resonant states was modulated over the voltage pulse, the photon flux from He 2 * persisted long after the voltage pulse passed. Several geometrical optimizations were investigated, such as using an array of pointed electrodes. However, increasing the capacitance of the dielectric enclosing the plasma chamber had the largest effect on increasing the VUV photon fluence to gas analytes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Imaging transient molecular configurations in UV-excited diiodomethane

Femtosecond structural dynamics of diiodomethane (CH 2 I 2 ) triggered by ultraviolet (UV) photoabsorption at 290 and 330 nm are studied using time-resolved coincident Coulomb explosion imaging driven by a near-infrared probe pulse. Here, we map the dominant single-photon process, the cleavage of the carbon–iodine bond producing rotationally excited CH 2 I radical, identify the contributions of the three-body (CH 2 + I + I) dissociation and molecular iodine formation channels, which are primarily driven by the absorption of more than one UV photon, and demonstrate the existence of a weak reaction pathway involving the formation of short-lived transient species resembling iso-CH 2 I 2 -like geometries with a slightly shorter I–I separation compared to the ground-state CH 2 I 2 . These transient molecular configurations, which can be separated from the other channels by applying a set of conditions on the correlated momenta of three ionic fragments, are formed within ∼100 fs after the initial photoexcitation and decay within the next 100 fs.

Atomic and molecular processes↗

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photoenzymatic Csp 3 –Csp 3 bond formation via enzyme-templated radical–radical coupling

Cross-couplings are essential reactions in modern chemical synthesis, enabling the rapid construction of complex molecules from simple precursors. Transition metal catalysts are prized for these transformations because their reactivity and selectivity can be tuned via judicious selection of the metal and ligand. Although enzymes offer analogous opportunities for tuning via protein engineering, their application to cross-coupling remains limited, as nature relies on alternative paradigms for building molecular complexity. Here, we report the cross-coupling of alkyl halides and benzylic carboxylic acids using an engineered flavin-dependent lactate monooxygenase—a photoenzyme. The enzyme achieves this feat by exploiting the redox versatility of the flavin cofactor. Stoichiometric experiments, ultrafast spectroscopy, and computational studies support a mechanism in which photoexcited flavin quinone initiates the reaction via oxidative decarboxylation to generate a benzylic radical. The resulting flavin semiquinone can reduce the alkyl halide to form a second organic radical within the protein active site, which rapidly engages in C(sp 3 )–C(sp 3 ) bond formation. A variant was engineered to control the stereochemical outcome of this radical–radical coupling event, highlighting the ability of the protein to alter the energetic barrier for a mechanistic step that is traditionally understood to be near barrierless. This work demonstrates that the scope for nonnative reaction mechanisms in biocatalysis far exceeds previously established bounds and has potential to solve a variety of reactivity challenges in cross-coupling chemistry.

biocatalysis↗

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↗