Characterizing Mode Anharmonicity and Huang–Rhys Factors Using Models of Femtosecond Coherence Spectra
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77 NANOSCIENCE AND NANOTECHNOLOGY↗
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Tunable Heterodyne Receiver from 100 Micron to 1,000 Micron for Airborne Observations
Interest in high resolution spectrometers for the submillimeter wavelength range from 100 micron to 1,000 micron is mostly stimulated by molecular spectroscopy in radioastronomy and atmospheric physics, and by plasma diagnostic experiments. Schottky diodes in waveguide mixer technology and InSb-hot electron bolometers are successfully used in the 0.5 to a few millimeter range whereas tandem Fabry-Perot spectrometers combined with photoconductive detectors (Ge:Sb and Ge:Ga) are used for the 100 micron range. Recent research on heterodyne spectrometers, with Schottky diodes in an open structure mixer and a molecular laser as local oscillators, which can be used over the whole wavelength range is summarized.
Roeser, H. P.↗
Absolute transition probabilities in ultraviolet molecular spectra.
Radiative lifetimes, transition moments, oscillator strengths and excitation probabilities for H molecule, 13, 14, 15 and 22 electron diatmoic molecules and carbon dioxide ion
Hesser, J. E.↗
Conductance Oscillations in Squashed Carbon Nanotubes
A combination of molecular dynamics and electrical conductance calculations are used to probe the electromechanical properties of squashed metallic carbon nanotubes. We find that the conductance and bandgap of armchair nanotubes show oscillations upon squashing. The physical origin of these oscillations is attributed to interaction of carbon atoms with a fourth neighbor. Squashing of armchair and zigzag nanotubes ultimately leads to metallic behavior.
Mehrez, H.↗
Superradiance and Directional Exciton Migration in Metal–Organic Frameworks
Crystalline metal–organic frameworks (MOFs) are promising synthetic analogues of photosynthetic light-harvesting complexes (LHCs). The precise assembly of linkers (organic chromophores) around the topology-defined pores offers the evolution of unique photophysical behaviors that are reminiscence of LHCs. These include MOF excited states with photoabsorbed energy that is spatially dispersed over multiple linkers defining the molecular excitons. The multilinker molecular excitons display superradiance–a hallmark of coupled oscillators seen in LHCs–with radiative rate constant (k rad ) exceeding that of a single linker. Our theoretical model and experimental results on three zirconium MOFs, namely, PCN-222(Zn), NU-1000, and SIU-100, with similar topology but varying linkers suggest that the size of such molecular excitons depends on the electronic symmetry of the linker. This multilinker exciton model effectively predicts the energy transfer rate constant; corresponding single-step exciton hopping time, ranging from a few picoseconds in SIU-100 and NU-1000 to a few hundreds of picoseconds in PCN-222(Zn), matches well with the experimental data. The model also predicts the anisotropy of exciton displacement with preferential migration along the crystallographic c-axis. Overall, these findings establish various missing links defining the exciton size and dynamics in MOF-assembled linkers. Furthermore, the understandings will provide design principles, especially, positioning the catalysts or electrode relative to the linker orientation for low-density solar energy conversion systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Excitation of hydrogen molecules by electron impact. II.
Hydrogen molecule excitation by electron impact extended to D excited state, noting values for oscillator strength
HYDROGEN↗
Vibrational energy transfer in high energy collisions
Vibrational energy transfer in high energy molecular collisions - time-dependent wave function evaluation of transition probabilities for forced harmonic oscillator
WAVE FUNCTION↗
Dissociation of molecular oxygen in the Schumann-Runge bands
Oscillator strengths and predissociation linewidths deduced in recent studies predict a dissociation rate for O2 in the Schumann-Runge bands which is significantly larger in the upper stratosphere and lower mesosphere than previously believed. Error bars on molecular parameters required in the cross-section calculation translate into uncertainties in the dissociation rate which are less than plus or minus 10% at all altitudes where the Schumann-Runge bands are aeronomically significant.
Frederick, J. E.↗
Heat Transport Hysteresis Generated Through Frequency Switching of a Time-Dependent Temperature Gradient
A stochastic energetics framework is applied to examine how periodically shifting the frequency of a time-dependent oscillating temperature gradient affects heat transport in a nanoscale molecular model. We specifically examine the effects that frequency switching, i.e., instantaneously changing the oscillation frequency of the temperature gradient, has on the shape of the heat transport hysteresis curves generated by a particle connected to two thermal baths, each with a temperature that is oscillating in time. Analytical expressions are derived for the energy fluxes in/out of the system and the baths, with excellent agreement observed between the analytical expressions and the results from nonequilibrium molecular dynamics simulations. We find that the shape of the heat transport hysteresis curves can be significantly altered by shifting the frequency between fast and slow oscillation regimes. We also observe the emergence of features in the hysteresis curves such as pinched loops and complex multi-loop patterns due to the frequency shifting. The presented results have implications in the design of thermal neuromorphic devices such as thermal memristors and thermal memcapacitors.
36 MATERIALS SCIENCE↗
SympGNNs: Symplectic Graph Neural Networks for identifying high-dimensional Hamiltonian systems and node classification
Existing neural network models to learn Hamiltonian systems, such as SympNets, although accurate in low-dimensions, struggle to learn the correct dynamics for high-dimensional many-body systems. Herein, we introduce Symplectic Graph Neural Networks (SympGNNs) that can effectively handle system identification in high-dimensional Hamiltonian systems, as well as node classification. SympGNNs combine symplectic maps with permutation equivariance, a property of graph neural networks. Specifically, we propose two variants of SympGNNs: (i) G-SympGNN and (ii) LA-SympGNN, arising from different parameterizations of the kinetic and potential energy. We demonstrate the capabilities of SympGNN on two physical examples: a 40-particle coupled Harmonic oscillator, and a 2000-particle molecular dynamics simulation in a two-dimensional Lennard-Jones potential. Furthermore, we demonstrate the performance of SympGNN in the node classification task, achieving accuracy comparable to the state-of-the-art. Finally, we also empirically show that SympGNN can overcome the oversmoothing and heterophily problems, two key challenges in the field of graph neural networks.
Deep learning↗
Simulated structure and thermodynamics of decagonal Al-Co-Cu quasicrystals
Atomic structures of Al-Co-Cu decagonal quasicrystals (dQCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and replica exchange. Predicted structures exhibit planar decagonal tiling patterns and are periodic along the perpendicular direction. We then recalculate the energies of promising structures using first-principles density functional theory (DFT), along with energies of competing phases. We find that our τ -inflated sequence of QC approximants (QCAs) are energetically unstable at low temperature by at least 3 meV/atom. Extending our study to finite temperatures by calculating harmonic vibrational entropy, as well as anharmonic contributions that include chemical species swaps and tile flips, our results suggest that the quasicrystal phase is entropically stabilized at temperatures in the range 600-800 K and above. It decomposes into ordinary (though complex) crystal phases at low temperatures, including a partially disordered B2-type phase. We discuss the influence of density and composition on QC phase stability; we compare the structural differences between Co-rich and Cu-rich quasicrystals; and we analyze the role of entropy in stabilizing the quasicrystal, concluding with a discussion of the possible existence of “high entropy” quasicrystals. Published by the American Physical Society 2024
Huang, Yang (ORCID:0009000045917347)↗
The infrared and Raman spectra of bis/trifluoromethyl/-peroxide.
Gas phase IR and liquid phase Raman spectra of bis/trifluoromethyl/-peroxide over frequency ranges, assigning molecular skeletal bending and torsional oscillation modes
Durig, J. R.↗
Absolute oscillator strengths for the CH/plus/, CD/plus/, and BH A super 1 pi to X super 1 sigma/plus/ transition
Boron and carbon hydrides and carbon deuteride molecular ions radiative lifetime measurements, computing absolute oscillator strengths
Smith, W. H.↗
Isotope effects in the Lyman and Werner systems of molecular hydrogen
Isotope effects in Lyman and Werner systems of molecular hydrogen, HD and molecular deuterium, calculating band strengths, oscillator strengths and Franck-Condon factors
Allison, A. C.↗
Molecular clouds and periodic events in the geologic past
The suggestion that a claimed 30 Myr period in the geologic past resulted from cometary impacts following encounters with molecular clouds as the solar system oscillates about the galactic plane poses a well-defined problem in the theory of shot noise. All recent CO surveys of the Galaxy clearly indicate that the concentration of molecular clouds in the galactic plane is not sufficient to allow a statistically significant period to be extracted from the small number of dated events. Of the order of 1000 events is probably required to obtain a credible period.
Thaddeus, P.↗
High-power single-element pseudomorphic InGaAs/GaAs/AlGaAs single quantum well lasers for pumping Er-doped fiber amplifiers
A 980-nm-ridge waveguide pseudomorphic InGaAs/GaAs/AlGaAs single-quantum-well laser with a maximum single-ended output power of 240 mW from a facet-coated device is fabricated from a graded-index separate-confinement heterostructure grown by molecular-beam epitaxy. The laser oscillates in the fundamental spatial mode, allowing 22 percent coupling efficiency into a 1.55-micron single-mode optical fiber. Life testing at an output power of 30 mW per facet from uncoated devices reveals a superior reliability to GaAs/AlGaAs quantum-well lasers but also the need for protective facet coatings for long term reliability at power levels required for pumping Er-doped fiber amplifiers.
Larsson, A.↗
Continuous monitor for gas ratios in a mixture
Fluidic oscillator, incorporating piezoelectric transducer to sense molecular weight of gas mixture, is used to continuously monitor ratio of a mixture of two gases in a flowing system. Device is lightweight, compact, reliable, easy to install, and also produces a simple output signal for controller. Frequency of oscillation is measured and signal converted to ac output.
Gorland, S. H.↗
The effect of the Mihalas, Hummer, and Daeppen equation of state and the molecular opacity on the standard solar model
Improvements to the Yale Rotating Stellar Evolution Code (YREC) by incorporating the Mihalas-Hummer-Daeppen equation of state, an improved opacity interpolation routine, and the effects of molecular opacities, calculated at Los Alamos, have been made. the effect of each of the improvements on the standard solar model has been tested independently by computing the corresponding solar nonradial oscillation frequencies. According to these tests, the Mihalas-Hummer-Daeppen equation of state has very little effect on the model's low l p-mode oscillation spectrum compared to the model using the existing analytical equation of state implemented in YREC. On the other hand, the molecular opacity does improve the model's oscillation spectrum. The effect of molecular opacity on the computed solar oscillation frequencies is much larger than that of the Mihalas-Hummer-Daeppen equation of state. together, the two improvements to the physics reduce the discrepancy with observations by 10 microHz for the low l modes.
Kim, Y.-C.↗