Search NASA⌕ Search

SEARCH · Search NASA

Results for “polar molecule”

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 37 records · Page 2

Electron scattering by highly polar molecules. I - KI

Electron-impact energy-loss spectra of KI were studied experimentally in the 15- to 130-deg angular range at impact energies of 6.7, 15.7, and 60 eV. The spectra reveal a number of excitation features which have not been detected previously and indicate that KI is a strong photon absorber in the vacuum-UV region. From the spectra, differential and integral electronically elastic and inelastic cross sections have been obtained by normalizing the experimental data to theoretical results at low scattering angles. Rotational excitation cross sections corresponding to delta j = 0, plus or minus 1, have been calculated using a dipole-plus-repulsive-core interaction potential and the distorted-wave approximation. For comparison, the rotational excitation cross sections have also been calculated in the Born point-dipole approximation.

Rudge, M. R. H.↗

Electron scattering by highly polar molecules. II - LiF

The crossed electron-beam - molecular-beam scattering technique has been used to measure relative values of differential 'elastic' scattering cross sections at electron impact energies of 5.4 and 20 eV for the angular range from 20 to 130 deg. The absolute values of these cross sections have been obtained by normalization to the classical perturbation theory of Dickinson (1977) at a scattering angle of 40 deg. These differential cross sections have then been used to calculate the integral and momentum-transfer cross sections. An energy-loss spectrum at 100 eV electron impact energy and 15 deg scattering angle has also been obtained. Two weak features at the energy losses of 6.74 and 8.82 eV appear. Their energy positions are compared with the recent calculations of Kahn et al. (1974).

Vuskovic, L.↗

Electron scattering by highly polar molecules. III - CsCl

Utilizing a crossed electron-beam-molecular-beam scattering geometry, relative values of differential electron scattering cross sections for cesium chloride at 5 and 20 eV electron impact energies and at scattering angles between 10 and 120 deg have been measured. These relative cross sections have been normalized to the cross section at 15 deg scattering angle calculated by the hybrid S-matrix technique. In the angular range between 0 and 10 deg and between 120 and 180 deg extrapolations have been made to obtain integral and momentum transfer cross sections. An energy-loss spectrum is also presented which gives various spectral features lying between the 4 and 10 eV regions in CsCl.

Vuskovic, L.↗

Optically Addressing Circularly Polarized Vibrations in Molecules

Circularly polarized (CP) vibrations are the nuclear-motion analog of CP light, emerging in molecules with non-Abelian point-group symmetry that support orthogonal and degenerate vibrational normal modes. Here, in this work, we theoretically explore the optical addressability of CP vibrations, motivated by their potential as nanoscale angular momentum states suitable for information storage and manipulation. We investigate how symmetry-breaking chemical modifications affect a molecule’s capacity to support CP vibrations. Notably, we find cases where modes retain their orthogonality and degeneracy in spite of such modifications, broadening the opportunities afforded by CP vibrations beyond non-Abelian point-group molecules. Prospects for experimental implementations using CP pump–probe techniques are briefly discussed.

group theory↗

Volatile Composition and Outgassing in C/2018 Y1 (Iwamoto): Extending Limits for High-Resolution Infrared Cometary Spectroscopy between 2.8 and 5.0 µm

We used the powerful high spectral resolution cross-dispersed facility spectrograph, iSHELL, at the NASAInfrared Telescope Facility(IRTF)to observe C/2018 Y1(Iwamoto), a long-period comet from the Oort cloud.We report production rates for water and eight other parent molecules(native ices),C2H6, CO, CH4,H2CO,CH3OH, HCN, NH3, and C2H2, on three preperihelion UT dates, 2019 January 13 and(near perihelion)February4–5. We present abundance ratios relative to both C2H6(a nonpolar molecule)and H2O(a polar molecule), thereby providing a more complete picture of the parent volatile composition of C/2018 Y1 and potential associations of ices in its nucleus. Overall, the measured spatial distributions for polar molecules(in particular, H2O and CH3OH)were broader, exhibiting more complex structure compared with nonpolar or weakly polar species(CH4,C2H6, andCO). Our January 13 results permitted quantitatively assessing the significant improvement in sensitivity delivered by iSHELL compared with previous capabilities at the IRTF. The efficient spectral coverage of iSHELL plus the favorable geocentric Doppler shift of C/2018 Y1 allowed for measuring>50% of CH4ν3-band emission intensity on both January 13 and February 5. Compositionally, compared to their respective mean abundances among comets from the Oort cloud, C2H6and CH3OH were enriched, CH4and HCN were near normal, and all other species were depleted. The abundance ratio CH3OH/C2H6was higher by 45%±8% on January 13 versusFebruary 5, whereas CH4/C2H6was unchanged within the uncertainty, suggesting nonhomogeneous composition among regions of the nucleus dominating activity on these dates

Michael A. Disanti↗

Photochemistry and molecular ions in carbon-rich circumstellar envelopes

An earlier theory of ionization of C-rich circumstellar envelopes based on the photochemical model is extended to include the temperature dependence of ion-molecule reactions with polar molecules, particularly HCN, and line self-shielding of CO dissociating radiation. The results are applied to the abundances of HCO(+) and HNC in C-rich circumstellar envelopes. With standard parameters for IRC + 10216, the model is found to be consistent with the new upper limit to the antenna temperature of the J = 1-0 line of HCO(+) obtained with the IRAM 30-m telescope. The photochemical model provides a natural explanation of the relatively large ratio of HCN to HNC observed for C-rich circumstellar envelopes, and good agreement is obtained for the H(C-13)N/HNC antenna temperature ratio measured for IRC + 10216.

Glassgold, A. E.↗

Collision Integrals for a Modified Stockmayer Potential

Collision integrals were calculated for the modified Stockmayer potential E(r) = 4 epsilon [(sigma/r)(exp 12) - (sigma/r)(exp 6) - delta(sigma/r)(exp 3)], which may be applied to polar molecules. It was assumed that the colliding molecules maintain their same relative orientation during the encounter. Calculations of the integrals were made for a large reduced temperature range and for a range of delta from 0 to 10. The results agree with other work on non-polar interactions (delta = 0). However for polar interactions the only previously published calculations have been found to be in error and do not agree with this work. Assuming that the molecules interact as alined dipoles of maximum attraction, values for sigma, epsilon, and delta were determined for various polar molecules by a least squares fit of experimental viscosity data. Satisfactory results were obtained for slightly polar molecules, but not for more highly polar molecules such as NH3 or H2O. Therefore, it appears that the assumed model of molecules interacting at all times as alined dipoles of maximum attraction is not satisfactory for estimating trans- port properties of polar molecules.

Itean, Engene C.↗

Observation of Core-Excited Dipole-Bound States

Polar molecules can bind an electron in a diffuse orbital due to the charge-dipole interaction. Electronic excited states of polar molecules can also bind an electron to form core-excited dipole-bound states (DBSs), analogous to core-excited Rydberg states. However, core-excited DBSs have not been observed because of the complicated electronic structure of molecular systems. Here we report the observation of a core-excited DBS in the pyrazolide anion as a result of the favorable electronic structure of the neutral pyrazolyl core, which has a low-lying excited state ($\tilde{A}$ 2 B 1 ) only 266 cm -1 above its ground state ($\tilde{X}$ 2 A 2 ). The binding energy of the DBS associated with the ground state is measured to be 221 cm -1 , while that of the core-excited DBS is 276 cm -1 , which is still a bound state relative to the detachment threshold. Furthermore, vibrational Feshbach resonances are observed for both DBSs and their autodetachment behaviors are studied by resonant photoelectron imaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Investigations of electron helicity in optically active molecules using polarized beams of electrons and positrons

A positronium-formation experiment with a high sensitivity to a possible relation between the helicity of beta particles emitted in nuclear beta decay and the optical asymmetry of biological molecules is presented. The experiment is based on a mechanism in which the electrons in optically active molecules possess a helicity of less than 0.001, too weak to detect in radiolysis experiments, the sign of which depends on the chirality of the isomer. A helicity-dependent asymmetry is sought in the formation of the triplet ground state of positronium when a low-energy beam of polarized positrons of reversible helicity interacts with an optically active substance coating a channel electron multiplier. Asymmetries between positronium decays observed at positive and negative helicities for the same substance can thus be determined with a sensitivity of 0.0001, which represents a factor of 100 improvement over previous positronium experiments.

Gidley, D. W.↗

Dipolar spin-exchange and entanglement between molecules in an optical tweezer array

Ultracold polar molecules are promising candidate qubits for quantum computing and quantum simulations. Their long-lived molecular rotational states form robust qubits, and the long-range dipolar interaction between molecules provides quantum entanglement. In this work, we demonstrate dipolar spin-exchange interactions between single calcium monofluoride (CaF) molecules trapped in an optical tweezer array. We realized the spin- 1 2 quantum XY model by encoding an effective spin- 1 2 system into the rotational states of the molecules and used it to generate a Bell state through an iSWAP operation. Conditioned on the verified existence of molecules in both tweezers at the end of the measurement, we obtained a Bell state fidelity of 0.89(6). Using interleaved tweezer arrays, we demonstrate single-site molecular addressability.

Science & Technology - Other Topics↗

Fast optical transport of ultracold molecules over long distances

Abstract Optically trapped laser-cooled polar molecules hold promise for new science and technology in quantum information and quantum simulation. Large numerical aperture optical access and long trap lifetimes are needed for many studies, but these requirements are challenging to achieve in a magneto-optical trap (MOT) vacuum chamber that is connected to a cryogenic buffer gas beam source, as is the case for all molecule laser cooling experiments so far. Long distance transport of molecules greatly eases fulfilling these requirements as molecules are placed into a region separate from the MOT chamber. We realize a fast transport method for ultracold molecules based on an electronically focus-tunable lens combined with an optical lattice. The high transport speed is achieved by the 1D red-detuned optical lattice, which is generated by interference of a focus-tunable laser beam and a focus-fixed laser beam. Efficiency of 48(8)% is realized in the transport of ultracold calcium monofluoride (CaF) molecules over 46 cm distance in 50 ms, with a moderate heating from 32(2) μ K to 53(4) μ K. Positional stability of the molecular cloud allows for stable loading of an optical tweezer array with single molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

The Origins and Evolution of Molecules in Icy Solids

Astronomical observations of the past few decades have revealed the existence of a variety of molecules in extraterrestrial ices. These molecules include H2O, CO, and CO2, and organics such as CH4, CH30H, and C2H6. Some ices are dominated by polar molecules, while non-polar species appear to dominate others. Observations, mainly in the radio and IR regions, have allowed the inference of other solid-phase molecules whose formation remains difficult to explain by gas-phase chemistry alone. Several laboratory research groups have reported on extensive experiments on the solid-phase reaction chemistry of icy materials, generally as initiated by either ionizing radiation or vacuum-UV photons. These experiments not only permit molecular identifications to be made from astronomical observations, but also allow predictions of yet unidentified molecules. This laboratory approach has evolved over more than 30 years with much of the earliest work focusing on complex mixtures thought to represent either cometary or interstellar ices. Although those early experiments documented a rich solid-state photo- and radiation chemistry, they revealed few details of reactions for particular molecules, partly due to the multi-component nature of the samples. Since then, model systems have been examined that allow the chemistry of individual species and specific reactions to be probed. Reactions involving most of the smaller astronomical molecules have now been studied and specific processes identified. Current laboratory work suggests that a variety of reactions occur in extraterrestrial ices, including acid-base processes, radical dimerizations, proton transfers, oxidations, reductions, and isomerizations. This workshop presentation will focus on chemical reactions relevant to solar system and interstellar ices. While most of the work will be drawn from that to which the speaker has contributed, results from other laboratories also will be included. Suggestions for future studies will be made, with an emphasis on some present deficiencies. The speaker's work has been generously supported by these NASA research programs: Cassini Data Analysis, Exobiology, Mars Fundamental Research, Outer Planets Research, Planetary Atmospheres, Planetary Geology and Geophysics, and the NASA Astrobiology Institute.

Hudson, Reggie L.↗

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗

Optical O 2 Sensors Also Respond to Redox Active Molecules Commonly Secreted by Bacteria

From a metabolic perspective, molecular oxygen (O 2 ) is arguably the most significant constituent of Earth’s atmosphere. Nearly every facet of microbial physiology is sensitive to the presence and concentration of O 2 , which is the most favorable terminal electron acceptor used by organisms and also a dangerously reactive oxidant. As O 2 has such sweeping implications for physiology, researchers have developed diverse approaches to measure O 2 concentrations in natural and laboratory settings. Recent improvements to phosphorescent O 2 sensors piqued our interest due to the promise of optical measurement of spatiotemporal O 2 dynamics. However, we found that our preferred bacterial model, Pseudomonas aeruginosa PA14, secretes more than one molecule that quenches such sen sors, complicating O 2 measurements in PA14 cultures and biofilms. Assaying supernatants from cultures of 9 bacterial species demonstrated that this phenotype is common: all super natants quenched a soluble O 2 probe substantially. Phosphorescent O 2 probes are often embedded in solid support for protection, but an embedded probe called O 2 NS was quenched by most supernatants as well. Measurements using pure compounds indicated that quenching is due to interactions with redox-active small molecules, including phena zines and flavins. Uncharged and weakly polar molecules like pyocyanin were especially potent quenchers of O 2 NS. These findings underscore that optical O 2 measurements made in the presence of bacteria should be carefully controlled to ensure that O 2 , and not bacterial secretions, is measured, and motivate the design of custom O 2 probes for specific organisms to circumvent sensitivity to redox-active metabolites.

59 BASIC BIOLOGICAL SCIENCES↗

Raman Sideband Cooling of Molecules in an Optical Tweezer Array to the 3D Motional Ground State

Ultracold polar molecules are promising for quantum information processing and searches for physics beyond the standard model. Laser cooling to ultracold temperatures is an established technique for trapped diatomic and triatomic molecules. Further cooling of the molecules to near the motional ground state is crucial for reducing various dephasings in quantum and precision applications. In this work, we demonstrate Raman sideband cooling (RSC) of CaF molecules in optical tweezers to near their motional ground state, with average motional occupation quantum numbers of n ¯ x = 0.16 ( 12 ) , n ¯ y = 0.17 ( 17 ) (radial directions), and n ¯ z = 0.22 ( 16 ) (axial direction), and a 3-D motional-ground-state probability of 54 ± 18 % of the molecules that survive the RSC. This process paves the way to increase molecular coherence times in optical tweezers for robust quantum computation and simulation applications. Published by the American Physical Society 2024

Physics↗