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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Specific features of propagation of femtosecond laser pulses through a molecular gaseous medium under conditions of efficient alignment of molecules

The propagation of femtosecond laser pulses in a molecular gaseous medium is studied with the rotational dynamics of molecules under the action of these pulses taken into account. Based on the simultaneous numerical solution of the wave equation describing the laser pulse evolution and the Schroedinger equation that determines the quantum state evolution of the medium molecules, the rotational dynamics of molecules in the laser field and the laser pulse evolution are analysed with their mutual influence taken into account. Efficient dynamic alignment of molecules along the direction of laser radiation polarisation is observed, which causes variation in the spatiotemporal pulse profile, as well as significant broadening and deformation of its spectrum in the course of propagation through the medium. The physical mechanisms of the observed phenomena are analysed by using the approximate analytical solution of the problem, derived for the case of preliminary excitation of the medium by a pump pulse (the pump-probe scheme). (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A study of ionisation of free and clustered molecules under the action of femtosecond laser radiation

We have investigated the processes of excitation and ionisation of monomers and clusters of CF{sub 3}I, IF{sub 2}CCOF and Fe(CO){sub 5} molecules under the action of femtosecond laser radiation at the wavelengths of 266, 400 and 800 nm. It is concluded that the nature of the excitation of free molecules and clustered molecules by femtosecond pulses is different. The simulation of the ionisation yield of the objects under study has shown that the multiphoton ionisation is the key mechanism in the case of free molecules, while the field ionisation may play a significant role for clusters, in particular, in the case of ionisation at the wavelength of λ = 800 nm. (interaction of radiation with matter)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Selective IR multiphoton dissociation of molecules in a pulsed gas-dynamically cooled molecular flow interacting with a solid surface as an alternative to low-energy methods of molecular laser isotope separation

We report the results of studies on the isotope-selective infrared multiphoton dissociation (IR MFD) of SF{sub 6} and CF{sub 3}I molecules in a pulsed, gas-dynamically cooled molecular flow interacting with a solid surface. The productivity of this method in the conditions of a specific experiment (by the example of SF{sub 6} molecules) is evaluated. A number of low-energy methods of molecular laser isotope separation based on the use of infrared lasers for selective excitation of molecules are analysed and their productivity is estimated. The methods are compared with those of selective dissociation of molecules in the flow interacting with a surface. The advantages of this method compared to the low-energy methods of molecular laser isotope separation and the IR MPD method in the unperturbed jets and flows are shown. It is concluded that this method could be a promising alternative to the low-energy methods of molecular laser isotope separation. (laser separation of isotopes)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Conversion of nuclear spin isomers of water molecules under ultracold conditions of space

The conversion rate of nuclear spin isomers of water molecules in space is calculated using the model of quantum relaxation in the absence of particle collisions. The model is based on the intramolecular mixing of the ortho and para states of H{sub 2}O by the spin-rotation interaction and on the interruption of the mixing by radiative transitions of a molecule in a thermal radiation field. The lifetime of water isomers at a thermal radiation temperature T = 50 K is ∼2 × 10{sup 7} years, and at a temperature T = 100 K it is 3 × 10{sup 6} years. The lifetimes of the spin isomers of water molecules are found to be large, but still smaller, for example, than the age of the Solar System. The proposed process of conversion of the spin isomers of water molecules is important for areas of space with low (n < 1 cm{sup −3}) particle concentrations. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Electrostatic confinement and manipulation of DNA molecules for genome analysis

Very large DNA molecules enable comprehensive analysis of complex genomes, such as human, cancer, and plants because they span across sequence repeats and complex somatic events. When physically manipulated, or analyzed as single molecules, long polyelectrolytes are problematic because of mechanical considerations that include shear-mediated breakage, dealing with the massive size of these coils, or the length of stretched DNAs using common experimental techniques and fluidic devices. Accordingly, we harness analyte “issues” as exploitable advantages by our invention and characterization of the “molecular gate,” which controls and synchronizes formation of stretched DNA molecules as DNA dumbbells within nanoslit geometries. Molecular gate geometries comprise micro- and nanoscale features designed to synergize very low ionic strength conditions in ways we show effectively create an “electrostatic bottle.” This effect greatly enhances molecular confinement within large slit geometries and supports facile, synchronized electrokinetic loading of nanoslits, even without dumbbell formation. Device geometries were considered at the molecular and continuum scales through computer simulations, which also guided our efforts to optimize design and functionalities. In addition, we show that the molecular gate may govern DNA separations because DNA molecules can be electrokinetically triggered, by varying applied voltage, to enter slits in a size-dependent manner. Lastly, mapping the Mesoplasma florum genome, via synchronized dumbbell formation, validates our nascent approach as a viable starting point for advanced development that will build an integrated system capable of large-scale genome analysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

COMPLEX ORGANIC MOLECULES AT HIGH SPATIAL RESOLUTION TOWARD ORION-KL. I. SPATIAL SCALES

Here we present high spatial resolution (<1'') observations of molecular emission in Orion-KL conducted using the Combined Array for Research in Millimeter-wave Astronomy. This work was motivated by recent millimeter continuum imaging studies of this region conducted at a similarly high spatial resolution, which revealed that the bulk of the emission arises from numerous compact sources, rather than the larger-scale extended structures typically associated with the Orion Hot Core and Compact Ridge. Given that the spatial extent of molecular emission greatly affects the determination of molecular abundances, it is important to determine the true spatial scale for complex molecules in this region. Additionally, it has recently been suggested that the relative spatial distributions of complex molecules in a source might give insight into the chemical mechanisms that drive complex chemistry in star-forming regions. In order to begin to address these issues, this study seeks to determine the spatial distributions of ethyl cyanide [C{sub 2}H{sub 5}CN], dimethyl ether [(CH{sub 3}){sub 2}O], methyl formate [HCOOCH{sub 3}], formic acid [HCOOH], acetone [(CH{sub 3}){sub 2}CO], SiO, methanol [CH{sub 3}OH], and methyl cyanide [CH{sub 3}CN] in Orion-KL at {lambda} = 3 mm. We find that for all observed molecules, the molecular emission arises from multiple components of the cloud that include a range of spatial scales and physical conditions. Here, we present the results of these observations and discuss the implications for studies of complex molecules in star-forming regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Hyperfine and quadrupole interactions for Dy isotopes in DyPc 2 molecules

Nuclear spin levels play a vital role in understanding magnetization dynamics and implementation and control of quantum bits in lanthanide-based single-molecule magnets. We investigate the hyperfine and nuclear quadrupole interactions for 161 Dy and 163 Dy nuclei in anionic DyPc 2 (Pc=phthalocyanine) single-molecule magnets, using multiconfigurational ab initio methods (beyond density-functional theory) including spin–orbit interaction. The two isotopes of Dy are chosen because the others have zero nuclear spin. Both isotopes have the nuclear spin I =5/2, although the magnitude and sign of the nuclear magnetic moment differ from each other. The large energy gap between the electronic ground and first-excited Kramers doublets, allows us to map the microscopic hyperfine and quadrupole interaction Hamiltonian onto an effective Hamiltonian with an electronic pseudo-spin that corresponds to the ground Kramers doublet. Our ab initio calculations illustrate that the coupling between the nuclear spin and electronic orbital angular momentum contributes the most to the hyperfine interaction and that both the hyperfine and nuclear quadrupole interactions for 161 Dy and 163 Dy nuclei are much smaller than those for the 159 Tb nucleus in TbPc 2 single-molecule magnets. The calculated separations of the electronic-nuclear levels are comparable to experimental data reported for 163 DyPc 2 . We demonstrate that hyperfine interaction for the Dy Kramers ion leads to tunnel splitting (or quantum tunneling of magnetization) at zero field. This effect does not occur for TbPc 2 single-molecule magnets. The magnetic field values of the avoided level crossings for 161 DyPc 2 and 163 DyPc 2 are found to be noticeably different, which can be observed from the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Investigation of the role of hydrogen molecules in 1D simulation of divertor detachment

The role of neutral and charged hydrogenic molecules in detached regimes of tokamak plasmas is investigated using a simplified 1D numerical model. Using MAST Upgrade like conditions, simulations are implemented to study the rollover of target flux Γ in upstream density scan. It is found that if H 2 and H 2 + are considered in simulations a lower target temperature and a larger upstream density will be required to trigger divertor detachment under the same input power and particle flux, and the critical detachment threshold (the critical ratio of upstream static pressure to the power entering the recycling region) is found to be $^{ρ_{up}}_{ρ_{recl}}$ ~ 8.1 NMW -1 at rollover. Molecule–plasma interactions are found to be as crucial as atom–plasma interactions during divertor detachment, both of which account for the majority of plasma momentum loss in the cases studied here. Further analysis of the momentum loss decomposition shows molecule-plasma elastic collisions dominate molecule-plasma interactions, while molecular charge exchange cannot effectively reduce plasma momentum. In terms of H alpha emission, a strong rise of H alpha signal is found to be due to molecular excitation channels when the upstream density further increases after rollover.

SD1D↗
DOE OSTI2024

Opportunities for fundamental physics research with radioactive molecules

Molecules containing short-lived, radioactive nuclei are uniquely positioned to enable a wide range of scientific discoveries in the areas of fundamental symmetries, astrophysics, nuclear structure, and chemistry. Recent advances in the ability to create, cool, and control complex molecules down to the quantum level, along with recent and upcoming advances in radioactive species production at several facilities around the world, create a compelling opportunity to coordinate and combine these efforts to bring precision measurement and control to molecules containing extreme nuclei. In this paper, we review the scientific case for studying radioactive molecules, discuss recent atomic, molecular, nuclear, astrophysical, and chemical advances which provide the foundation for their study, describe the facilities where these species are and will be produced, and provide an outlook for the future of this nascent field.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

CARBON DIOXIDE INFLUENCE ON THE THERMAL FORMATION OF COMPLEX ORGANIC MOLECULES IN INTERSTELLAR ICE ANALOGS

Interstellar ices are submitted to energetic processes (thermal, UV, and cosmic-ray radiations) producing complex organic molecules. Laboratory experiments aim to reproduce the evolution of interstellar ices to better understand the chemical changes leading to the reaction, formation, and desorption of molecules. In this context, the thermal evolution of an interstellar ice analogue composed of water, carbon dioxide, ammonia, and formaldehyde is investigated. The ice evolution during the warming has been monitored by IR spectroscopy. The formation of hexamethylenetetramine (HMT) and polymethylenimine (PMI) are observed in the organic refractory residue left after ice sublimation. A better understanding of this result is realized with the study of another ice mixture containing methylenimine (a precursor of HMT) with carbon dioxide and ammonia. It appears that carbamic acid, a reaction product of carbon dioxide and ammonia, plays the role of catalyst, allowing the reactions toward HMT and PMI formation. This is the first time that such complex organic molecules (HMT, PMI) are produced from the warming (without VUV photolysis or irradiation with energetic particles) of abundant molecules observed in interstellar ices (H{sub 2}O, NH{sub 3}, CO{sub 2}, H{sub 2}CO). This result strengthens the importance of thermal reactions in the ices’ evolution. HMT and PMI, likely components of interstellar ices, should be searched for in the pristine objects of our solar system, such as comets and carbonaceous chondrites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Topological p{sub x}+ip{sub y} superfluid phase of fermionic polar molecules

We discuss the topological p{sub x}+ip{sub y} superfluid phase in a two-dimensional (2D) gas of single-component fermionic polar molecules dressed by a circularly polarized microwave field. This phase emerges because the molecules may interact with each other via a potential V{sub 0}(r) that has an attractive dipole-dipole 1/r{sup 3} tail, which provides p-wave superfluid pairing at fairly high temperatures. We calculate the amplitude of elastic p-wave scattering in the potential V{sub 0}(r) taking into account both the anomalous scattering due to the dipole-dipole tail and the short-range contribution. This amplitude is then used for the analytical and numerical solution of the renormalized BCS gap equation which includes the second-order Gor'kov-Melik-Barkhudarov corrections and the correction related to the effective mass of the quasiparticles. We find that the critical temperature T{sub c} can be varied within a few orders of magnitude by modifying the short-range part of the potential V{sub 0}(r). The decay of the system via collisional relaxation of molecules to dressed states with lower energies is rather slow due to the necessity of a large momentum transfer. The presence of a constant transverse electric field reduces the inelastic rate, and the lifetime of the system can be of the order of seconds even at 2D densities {approx}10{sup 9} cm{sup -2}. This leads to T{sub c} of up to a few tens of nanokelvins and makes it realistic to obtain the topological p{sub x}+ip{sub y} phase in experiments with ultracold polar molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Suppression of high-order-harmonic intensities observed in aligned CO{sub 2} molecules with 1300-nm and 800-nm pulses

High-order-harmonic generation from aligned N{sub 2}, O{sub 2}, and CO{sub 2} molecules is investigated by 1300-nm and 800-nm pulses. The harmonic intensities of 1300-nm pulses from aligned molecules show harmonic photon energy dependence similar to those of 800-nm pulses. Suppression of harmonic intensity from aligned CO{sub 2} molecules is observed for both 1300- and 800-nm pulses over the same harmonic photon energy range. As the dominant mechanism for the harmonic intensity suppression from aligned CO{sub 2} molecules, the present results support the two-center interference picture rather than the dynamical interference picture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Nonperturbative time-dependent density-functional theory of ionization and harmonic generation in OCS and CS{sub 2} molecules with ultrashort intense laser pulses: Intensity and orientational effects

Molecular high-order harmonic generation (MHOHG) and molecular orbital ionization rates are calculated for the nonsymmetric OCS and symmetric CS{sub 2} molecules using numerical solutions of Kohn-Sham (KS) equations of time-dependent density functional theory in the nonlinear nonperturbative regime of laser-molecule interactions for different laser-molecule orientations and intensities. It is found that the ionization of inner-shell KS molecular orbitals contributes significantly to the ionization and MHOHG processes for intensities I{>=} 3.5 x 10{sup 14} W/cm{sup 2}. Ionization rate maxima correspond to the alignment of maximum KS orbital densities with the laser pulse polarization instead of orbital ionization potentials. Furthermore, degeneracies of orbitals are removed as a function of laser-molecule angle, thus affecting ionization rates, the MHOHG spectra, and their polarizations, the latter allowing for identifying inner-orbital ionization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Phase separation of Bose-Einstein condensates of trapped atoms and molecules with a homonuclear Feshbach resonance

We investigate phase separation of Bose-Einstein condensates (BECs) of two-component atoms and one-component molecules with a homonuclear Feshbach resonance. We develop a full model for dilute atomic and molecular gases including correlation of the Feshbach resonance and all kinds of interparticle interactions, and numerically calculate order parameters of the BECs in spherical harmonic oscillator traps at zero temperature with the Bogoliubov's classical field approximation. As a result, we find out that the Feshbach resonance can induce two types of phase separation. The actual phase structures and density profiles of the trapped gases are predicted in the whole parameter region, from the atom-dominant regime to the molecule-dominant regime. We focus on the role of the molecules in the phase separation. Especially in the atom-dominant regime, the role of the molecules is described through effective interactions derived from our model. Furthermore we show that a perturbative and semiclassical limit of our model reproduces the conventional atomic BEC (single-channel) model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Ab initio study of permanent electric dipole moment and radiative lifetimes of alkaline-earth-metal--Li molecules

We calculate permanent electric dipole moments (PDMs), as well as spontaneous and black body lifetimes, of alkaline-earth-metal-Li (AEM-Li) ultracold polar molecules to study anisotropic long-range dipole-dipole interactions in a single quantum state. We obtain potential energy curves for the {sup 2} {Sigma} ground state of MgLi, CaLi, SrLi, and BaLi molecules at the coupled cluster singles and doubles with partial triples [CCSD(T)] level of electron correlation. Calculated spectroscopic constants for the isotopes: {sup 24}Mg{sup 7}Li, {sup 40}Ca{sup 7}Li, {sup 88}Sr{sup 7}Li, and {sup 138}Ba{sup 7}Li, show good agreement with available theoretical and experimental results. We obtain PDM curves using finite field perturbation theory at the CCSD(T) level. We find that AEM-Li molecules have moderate values of PDM at the equilibrium bond distance (MgLi: 0.90 D, CaLi: 1.15 D, SrLi: 0.33 D, and BaLi: -0.42 D) and hence might be suitable candidates for the proposed study in a single quantum state. Radiative lifetime calculations of the {nu} = 0 state ({sup 24}Mg{sup 6}Li: 22 s, {sup 40}Ca{sup 6}Li: 39 s, {sup 88}Sr{sup 6}Li: 380 s, and {sup 138}Ba{sup 6}Li: 988 s) are found to be longer than the typical time scale associated with ultracold experiments with these molecules. The uncertainty in the lifetime calculations are estimated to be less than 10%.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Strong-field-induced bond rearrangement in triatomic molecules

A comparative study of bond rearrangement is reported for the double ionization of three triatomic molecules: carbon dioxide, carbonyl sulfide, and water (D 2 O). Specifically, we study the formation of the molecular cation AC + from the edge atoms of a triatomic molecular dication ABC 2+ following double ionization by intense, short (23 fs, 790 nm) laser pulses. The comparison is made using the double ionization branching ratio of each molecule, thereby minimizing differences due to differing ionization rates. The rearrangement branching ratio is highest for water, which has a bent initial geometry, while CO 2 and OCS are linear molecules. The angular distribution of O 2 + fragments arising from CO 2 is essentially isotropic, while SO + from OCS and $D$ $^{+}_{2}$ from D 2 O are aligned with the laser polarization. In the CO 2 and D 2 O cases, the angular distributions of the bond rearrangement channels are different from the angular distributions of the dominant dissociative double ionization channels CO + + O + and OD + + D + . Only the angular distribution of SO+ from OCS is both aligned with the laser polarization and similar to the angular distribution of the largest dissociative channel, CO + + S + . As a result, the mixed behavior observed from the angular distributions of the different molecules stands in contrast to the relative consistency of the magnitude of the bond rearrangement branching ratio.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Can radiation damage to protein crystals be reduced using small-molecule compounds?

Free-radical scavengers that are known to be effective protectors of proteins in solution are found to increase global radiation damage to protein crystals. Protective mechanisms may become deleterious in the protein-dense environment of a crystal. Recent studies have defined a data-collection protocol and a metric that provide a robust measure of global radiation damage to protein crystals. Using this protocol and metric, 19 small-molecule compounds (introduced either by cocrystallization or soaking) were evaluated for their ability to protect lysozyme crystals from radiation damage. The compounds were selected based upon their ability to interact with radiolytic products (e.g. hydrated electrons, hydrogen, hydroxyl and perhydroxyl radicals) and/or their efficacy in protecting biological molecules from radiation damage in dilute aqueous solutions. At room temperature, 12 compounds had no effect and six had a sensitizing effect on global damage. Only one compound, sodium nitrate, appeared to extend crystal lifetimes, but not in all proteins and only by a factor of two or less. No compound provided protection at T = 100 K. Scavengers are ineffective in protecting protein crystals from global damage because a large fraction of primary X-ray-induced excitations are generated in and/or directly attack the protein and because the ratio of scavenger molecules to protein molecules is too small to provide appreciable competitive protection. The same reactivity that makes some scavengers effective radioprotectors in protein solutions may explain their sensitizing effect in the protein-dense environment of a crystal. A more productive focus for future efforts may be to identify and eliminate sensitizing compounds from crystallization solutions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Remote Sensing of Hydrogen Sulfide Molecules in the Atmosphere by a Raman Lidar from Space

The results of numerical solution of the lidar equation for Raman scattering of light by molecules of hydrogen sulphide in the direction of 180° under detecting molecules of hydrogen sulfide in the atmosphere with concentration at a level of 1016 cm{sup –3} from a platform in space at heights of the order of hundreds of kilometers in the synchronous photon counting mode have been presented. It is shown that, for such a variant of a lidar and level of concentration of the investigated molecules, the duration of measurement at a wavelength of the laser radiation of 405 nm and altitude range of 100–600 km lies in the range of 0.14–4.9 s. The development of new schemes of lidars opens up additional possibilities for remote detection of low concentrations of hydrogen sulfide molecules from space.

54 ENVIRONMENTAL SCIENCES↗