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64 records · Page 4

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DOE OSTI2024

Probing vibronic coherence in charge migration in molecules using strong-field sequential double ionization

We propose a scheme for probing vibronic coherence in charge migration in molecules utilizing strong-field sequential double ionization. To demonstrate the feasibility of this approach, we perform full simulations of a pump-probe scheme employing few-cycle intense infrared pulses for N 2 and O 2 . We predict that the vibronic coherence between the pumped states will be directly imprinted in experimental observables such as kinetic energy release spectra and branching ratios of the dissociative dications. Our simulations are based on the recently developed density matrix approach for sequential double ionization model, which is capable of efficiently accounting for molecular orientations and enabling direct comparison with experimental results. Lastly, our findings strongly encourage the use of this probing scheme in future charge migration experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Harnessing Redox-Active Molecules in Alkylammonium Halide-Based Eutectic Solvents for Redox Flow Batteries

Redox flow batteries (RFBs) are promising for large-scale energy storage, however, advancements in performance and cost-effectiveness are critical factors for adoption. Here we report on alkylammonium halide based eutectic solvents (ESs) and found that a ESs comprising of diethylammonium chloride or bromide, in ethylene glycol demonstrated exceptional stability and a wide electrochemical stability window, making it a promising candidate for RFB applications. The electrochemical stability and redox behavior of the alkylammonium halide-based ESs are significantly influenced by hydrogen-bonding interactions, modulated by the alkyl chain length of the cation and the nature of the anion. A redox-active eutectic electrolyte containing 0.45 M methyl viologen dichloride (MV 2+ ) paired with acetylferrocene exhibited reversible redox behavior with a maximum open-circuit voltage of ∼1.34 V. The first redox couple, representing the viologen dication to radical cation transition, exhibited remarkable stability with consistent performance, achieving an energy efficiency near 70% at charge-discharge current densities of 10 mA cm −2 over 160 cycles with about 3% loss of the initial capacity. This study highlights the potential of alkylammonium halide DES systems for implementing eutectic-based RFB technologies in the future.

25 ENERGY STORAGE↗

DOE OSTI2026

Systematic correction of the density functional theory spectra via a quantum Monte Carlo approach

Numerical outputs and driver scripts supporting auxiliary-boson corrected diffusion Monte Carlo (ABCDMC) benchmarks on second-row neutral atoms, cations, and dications, plus a C2 molecule active-space study. Includes NIST reference energies, ABCDMC timestep extrapolation summaries, orbital generation inputs, singles-only CASCI driver scripts, an O-atom basis-set convergence study, and the PyQMC boson code snapshot used for the calculations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Ionization of HCCI Neutral and Cations by Strong Laser Fields Simulated With Time Dependent Configuration Interaction

Strong field ionization of neutral iodoacetylene (HCCI) can produce a coherent superposition of the X and A cations. This superposition results in charge migration between the CC π orbital and the iodine π-type lone pair which can be monitored by strong field ionization with short, intense probe pulses. Strong field ionization of the X and A states of HCCI cation was simulated with time-dependent configuration interaction using singly ionized configurations and singly excited, singly ionized configurations (TD-CISD-IP) and an absorbing boundary. Studies with static fields were used to obtain the 3-dimensional angular dependence of instantaneous ionization rates by strong fields and the orbitals involved in producing the cations and dications. The frequency of charge oscillation is determined by the energy separation of the X and A states; this separation can change depending on the direction and strength of the field. Furthermore, fields along the molecular axis can cause extensive mixing between the field-free X and A configurations. For coherent superpositions of the X and A states, the charge oscillations are characterized by two frequencies–the driving frequency of the laser field of the probe pulse and the intrinsic frequency due to the energy separation between the X and A states. For linear and circularly polarized pulses, the ionization rates show marked differences that depend on the polarization direction of the pulse, the carrier envelope phase and initial phase of the superposition. Varying the initial phase of the superposition at the beginning of the probe pulse is analogous to changing the delay between the pump and probe pulses. The charge oscillation in the coherent superposition of the X and A states results in maxima and minima in the ionization yield as a function of the superposition phase

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Fragmentation Dynamics of Fluorene Explored Using Ultrafast XUV-Vis Pump-Probe Spectroscopy

We report on the use of extreme ultraviolet (XUV, 30.3 nm) radiation from the Free-electron LASer in Hamburg (FLASH) and visible (Vis, 405 nm) photons from an optical laser to investigate the relaxation and fragmentation dynamics of fluorene ions. The ultrashort laser pulses allow to resolve the molecular processes occurring on the femtosecond timescales. Fluorene is a prototypical small polycyclic aromatic hydrocarbon (PAH). Through their infrared emission signature, PAHs have been shown to be ubiquitous in the universe, and they are assumed to play an important role in the chemistry of the interstellar medium. Our experiments track the ionization and dissociative ionization products of fluorene through time-of-flight mass spectrometry and velocity-map imaging. Multiple processes involved in the formation of each of the fragment ions are disentangled through analysis of the ion images. The relaxation lifetimes of the excited fluorene monocation and dication obtained through the fragment formation channels are reported to be in the range of a few tens of femtoseconds to a few picoseconds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1984

Software used with the flux mapper at the solar parabolic dish test site

Software for data archiving and data display was developed for use on a Digital Equipment Corporation (DEC) PDP-11/34A minicomputer for use with the JPL-designed flux mapper. The flux mapper is a two-dimensional, high radiant energy scanning device designed to measure radiant flux energies expected at the focal point of solar parabolic dish concentrators. Interfacing to the DEC equipment was accomplished by standard RS-232C serial lines. The design of the software was dicated by design constraints of the flux-mapper controller. Early attemps at data acquisition from the flux-mapper controller were not without difficulty. Time and personnel limitations result in an alternative method of data recording at the test site with subsequent analysis accomplished at a data evaluation location at some later time. Software for plotting was also written to better visualize the flux patterns. Recommendations for future alternative development are discussed. A listing of the programs used in the anaysis is included in an appendix.

Miyazono, C.↗

NASA NTRS1989

Theoretical study of the bonding in LaFe(2+), LaRu(2+) and YRu(2+)

The bonding in LaFe(2+) and LaRu(2+) involves nearly equal contributions from La(+) and La(2+). The second IP of Y is larger than that of La and this leads to predominantly Y(+) + Ru(+) character in the YRu(2+) wavefunction. The remarkable stability of these systems derives from multiple d-d bonds that lead to a bond-order of between two and three. Thus the ground states of these dications, which have relatively deep molecular wells and large barriers to dissociation, have essentially infinite lifetimes with respect to unimolecular decay.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1990

On the bonding of La(+) and La(2+) to C2H2, C2H4, and C3H6

The interaction of La(+) and La(2+) with C2H2, C2H4, and C3H6 is studied using electronic structure calculations that include correlation. The calculations show that the bonding in the dication is electrostatic in origin, and the computed binding energies are in good agreement with experiment. The La(+) forms two chemical bonds with the hydrocarbons. Since the pi bond is weaker for C2H2 than C2H4, the La(+)-C2H2 binding energy is larger than for La(+)-C2H4, LaC3H6(+) rearranges to yield a stronger bond than in LaC2H4(+) even though both hydrocarbons have a double bond.

Rosi, Marzio↗

NASA NTRS2001

Total Electron-Impact Ionization Cross-Sections of CFx and NFx (x = 1 - 3)

The discrepancy between experimental and theoretical total electron-impact ionization cross sections for a group of fluorides, CFx, and NFx, (x = 1 - 3), is attributed to the inadequacies in previous theoretical models. Cross-sections calculated using a recently developed siBED (simulation Binary-Encounter-Dipole) model that takes into account the shielding of the long-range dipole potential between the scattering electron and target are in agreement with experimentation. The present study also carefully reanalyzed the previously reported experimental data to account for the possibility of incomplete collection of fragment ions and the presence of ion-pair formation channels. For NF3, our experimental and theoretical cross-sections compare well with the total ionization cross-sections recently reported by Haaland et al. in the region below dication formation.

Huo, Winifred M.↗

DOE OSTI2021

Metal-olsalazine coordination polymers for medical applications

Olsalazine (H 4 olz), a prodrug of the anti-inflammatory 5-aminosalicylic acid, is used as a ligand to synthesize a suite of M(H 2 olz) and M 2 (olz) materials, where M is a dication (e.g. Mg, Ca, Sr, Fe, Co, Ni, Cu, Zn). A family of metal olsalazine coordination polymers, coordination solids, and metal organic frameworks are described, which include 1-, 2-, and 3-dimensional structures. The materials resist degradation at acidic pH and release olsalazine preferentially at neutral pH. The mesoporous M 2 (olz) frameworks exhibit high surface areas with hexagonal pore apertures that are approximately 27 Å in diameter and contain coordinatively unsaturated metal sites. Biologically active molecules containing a Lewis-basic functional group can be grafted directly to the open metal sites of the frameworks. Dissolution of the frameworks under physiological conditions releases olsalazine (H 4 olz) and the grafted molecules so that multiple therapeutic components can be delivered together at different rates.

Levine, Dana A.↗