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At least 289 records · Page 16

Applications of Quantum Theory of Atomic and Molecular Scattering to Problems in Hypersonic Flow

The general status of a grant to investigate the applications of quantum theory in atomic and molecular scattering problems in hypersonic flow is summarized. Abstracts of five articles and eleven full-length articles published or submitted for publication are included as attachments. The following topics are addressed in these articles: fragmentation of heavy ions (HZE particles); parameterization of absorption cross sections; light ion transport; emission of light fragments as an indicator of equilibrated populations; quantum mechanical, optical model methods for calculating cross sections for particle fragmentation by hydrogen; evaluation of NUCFRG2, the semi-empirical nuclear fragmentation database; investigation of the single- and double-ionization of He by proton and anti-proton collisions; Bose-Einstein condensation of nuclei; and a liquid drop model in HZE particle fragmentation by hydrogen.

Malik, F. Bary↗

Monte Carlo simulation of energy deposition by low-energy electrons in molecular hydrogen

A set of detailed atomic cross sections has been used to obtain the spatial deposition of energy by 1-20-eV electrons in molecular hydrogen by a Monte Carlo simulation of the actual trajectories. The energy deposition curve (energy per distance traversed) is quite peaked in the forward direction about the entry point for electrons with energies above the threshold of the electronic states, but the peak decreases and broadens noticeably as the electron energy decreases below 10 eV (threshold for the lowest excitable electronic state of H2). The curve also assumes a very symmetrical shape for energies below 10 eV, indicating the increasing importance of elastic collisions in determining the shape of the curve, although not the mode of energy deposition.

Heaps, M. G.↗

New O+CO2 Scattering Cross Sections and Their Impact on Photochemical Atmospheric Escape of Oxygen from Mars

Dissociative recombination of O2+ and CO2+ molecular ions in the upper atmosphere of Mars is a major source of suprathermal (hot) oxygen atoms. A significant fraction of hot O atoms are sufficiently fast to overcome Mars' gravitational potential and escape to space. This mechanism is known as photochemical escape (PE) and found to be one of the major escape mechanisms presently active on Mars. The Mars Atmosphere and Volatile Evolution Mission (MAVEN) can constrain the PE rate from measurements of electron temperature and density and ion temperature and density. Escape probabilities of hot O can then be constructed from in-situ neutral densities and escaping O flux loss due to collisions with atmospheric background gases. Due to CO2 abundance in the upper atmosphere, O+CO2 scattering is the most important sink of the escaping hot O flux that strongly affects estimates of total atomic oxygen escape rate obtained from MAVEN data, as outlined above. New O+CO2 elastic and inelastic cross sections were constructed from first principles for collision energies from 0.01-5 eV. O(3P)+CO2 collisions were described using new 4D electronic potential energy surfaces (PESs) for restricted geometries. Three lowest triplet states of CO2 were considered for symmetric, bending, and asymmetric vibrational modes. The cross sections were determined from close-coupling calculations performed on individual surfaces using vibrating rotor approximations for CO2 molecule. Differential and momentum transfer cross sections, of use in energy transfer atmospheric models, were also constructed. The obtained cross sections are in excellent agreement with published results. Our new elastic cross sections are significantly smaller than assumed in earlier atmospheric escape models, resulting in larger photochemical escape rate of O from Mars, as estimated from a 1D escape model. Our results agree well with estimated hot O flux (about 9 x 10(sup 25) s(sup -1)) derived from altitude profiles of 130.4 nm O emission measured up to ~4,000 km by the Imaging Ultraviolet Spectrograph on MAVEN orbiter.

Atmospheric↗

Studies of Autoionizing States relevant to Dielectronic Recombinaton

Doubly excited autoionizing states of alkaline earth atoms are explored by multistep laser spectroscopy, which is precisely the inverse process to dielectronic recombination, the recombination of hot electron with ions via an autoionizing state. Dielectronic recombination is an important mechanism leading to power loss in high temperature plasmas. Measurements included the autoionization rates of atoms in zero field and in the presence of electric and magnetic fields, as might be encountered in a plasma. To mimic the effects of the rapidly varying fields of electron collisions measurements were made in the presence of microwave electric fields. These experiments are analogous to experiments conducted with combined high intensity infrared and vuv laser fields, In laser/microwave experiments the effects of laser pulse envelope timing relative to the microwave phase were explored extensively.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS 2 Crystals

Tailoring the grain boundaries (GBs) and twist angles between two-dimensional (2D) crystals are two crucial synthetic challenges to deterministically enable envisioned applications such as moiré excitons, emerging magnetism, or single-photon emission. Here, we reveal how twisted 2D bilayers can be synthesized from the collision and coalescence of two growing monolayer MoS 2 crystals during chemical vapor deposition. The twisted bilayer (TB) moiré angles are found to preserve the misorientation angle (θ) of the colliding crystals. The shapes of the TB regions are rationalized by a kink propagation model that predicts the GB formed by the coalescing crystals. Optical spectroscopy measurements reveal a θ-dependent long-range strain in crystals with stitched grain boundaries and a sharp (θ > 20°) threshold for the appearance of TBs, which relieves this strain. Reactive molecular dynamics simulations explain this strain from the continued growth of the crystals during coalescence due to the insertion of atoms at unsaturated defects along the GB, a process that self-terminates when the defects become saturated. The simulations also reproduce atomic-resolution electron microscopy observations of faceting along the GB, which is shown to arise from the growth-induced long-range strain. These facets align with the axes of the colliding crystals to provide favorable nucleation sites for second-layer growth of a TB with twist angles that preserve the misorientation angle θ. This interplay between strain generation and aligned nucleation provides a synthetic pathway for the growth of TBs with deterministic angles.

2D materials↗

Optical characterization of LDEF contaminant film

Dark brown molecular film deposits were found at numerous locations on the Long Duration Exposure Facility (LDEF) and have been documented in great detail by several investigators. The exact deposition mechanism for these deposits is as yet unknown, although direct and scattered atomic oxygen, and solar radiation interacting with materials outgassing products have all been implicated in the formation process. Specimens of the brown molecular film were taken from below the flange of the experimental tray located at position D10 on the LDEF. The tray was one of two, comprising the same experiment, the other being located on the wake facing side of the LDEF satellite at position B4. Having access to both trays, we were able to directly compare the effect that orientation with respect to the atomic oxygen flux vector had on the formation of the brown molecular film deposits. The film is thickest on surfaces facing toward the exterior, i.e. the tray corner, as can be seen by comparing the lee and wake aspects of the rivets. The patterns appear to be aligned not with the velocity vector but with the corner of the tray suggesting that flux to the surface is due to scattered atomic oxygen rather than direct ram impingement. The role of scattered flux is further supported by more faint plume patterns on the sides of the tray. The angle of these plumes is strongly aligned with the ram direction but the outline of the deposit implies that incident atoms are scattered by collisions with the edges of the opening resulting in a directed, but diffuse, flux of atomic oxygen to the surface. Spectral reflectance measurements in the 2 to 10 micron (4000 to 1000 wavenumbers) spectral range are presented for the film in the 'as deposited' condition and for the free standing film. The material was analyzed by FTIR (Fourier Transform Infrared) microspectroscopy using gold as the reference standard. The 'as deposited' specimen was on an aluminum rivet taken from beneath the tray flange while the free film was obtained by chipping some of the material from the rivet. The transmission spectrum over the 2 to 10 micron range for the free film is presented. This spectrum appears to be essentially the same as that presented by Crutcher et.al. for films formed at vent sites which faced into the ram direction and suggested to originate from urethanes and silicones used on the LDEF. Banks et. al. state that silicones, when exposed to atomic oxygen, release polymeric scission fragments which deposit on surfaces and form a glassy, dark contaminant layer upon further atomic oxygen exposure and solar irradiation.

Blakkolb, Brian K.↗

Sputtering Erosion in the Ion Thruster

During the first phase of this research, the sputtering yields of molybdenum by low energy (100 eV and higher) xenon ions were measured by using the methods of secondary neutral mass spectrometry (SNMS) and Rutherford backscattering spectrometry (RBS). However, the measured sputtering yields were found to be far too low to explain the sputtering erosions observed in the long-duration tests of ion thrusters. The only difference between the sputtering yield measurement experiments and the ion thruster tests was that the later are conducted at high ion fluences. Hence, a study was initiated to investigate if any linkage exists between high ion fluence and an enhanced sputtering yield. The objective of this research is to gain an understanding of the causes of the discrepancies between the sputtering rates of molybdenum grids in an ion thruster and those measured from our experiments. We are developing a molecular dynamics simulation technique for studying low-energy xenon ion interactions with molybdenum. It is difficult to determine collision sequences analytically for primary ions below the 200 eV energy range where the ion energy is too low to be able to employ a random cascade model with confidence and it is too high to have to consider only single collision at or near the surface. At these low energies, the range of primary ions is about 1 to 2 nm from the surface and it takes less than 4 collisions on the average to get an ion to degrade to such an energy that it can no longer migrate. The fine details of atomic motion during the sputtering process are revealed through computer simulation schemes. By using an appropriate interatomic potential, the positions and velocities of the incident ion together with a sufficient number of target atoms are determined in small time steps. Hence, it allows one to study the evolution of damages in the target and its effect on the sputtering yield. We are at the preliminary stages of setting up the simulation program.

Ray, Pradosh K.↗

The high-density equation of state in heavy-ion collisions: constraints from proton flow

Abstract A set of different equations of state is implemented in the molecular dynamics part of a non-equilibrium transport simulation (UrQMD) of heavy-ion collisions. It is shown how different flow observables are affected by the density dependence of the equation of state. In particular, the effects of a phase transition at high density are explored, including an expected reduction in mean $$m_T$$ m T . We also show that an increase in $$v_2$$ v 2 is characteristic for a strong softening of the equation of state. The phase transitions with a low coexistence density, $$n_{\text {CE}}<4 n_0$$ n CE < 4 n 0 , show a distinct minimum in the slope of the directed flow as a function of the beam energy, which would be a clear experimental signal. By comparing our results with experimental data, we can exclude any strong phase transition at densities below $$4n_0$$ 4 n 0 .

74 ATOMIC AND MOLECULAR PHYSICS↗

Pulsed laser synthesis of mesoporous metal chalcogenide thin films

Mesoporous films of the metal chalcogenide B-FeSe were grown on MgO substrates by KrF pulsed laser deposition (PLD) in an argon background. At 100 mTorr, gated intensified charge-coupled device imaging and ion probe measurements showed that the plasma plume responsible for crystal growth initially comprised three components, with distinct expansion velocities. Plume interactions with the substrate heater and ablation target gave rise to complex dynamics, including collisions between the charged leading edge—rebounding between the substrate and the target—and slower-moving species in the plume interior. Film growth was dominated by species with kinetic energies ≤0.5 eV/atom. X-ray reflectivity revealed that films grown in this environment—with a substrate temperature of 350 ° C, a laser fluence of 1.0 J cm −2 , and a 7.5 mm 2 spot area—formed a porous framework with 15% porosity. Atomic force microscopy showed surface features that suggest pore sizes below 100 nm. X-ray diffraction indicated that the porous films were epitaxial with respect to the substrate and likely grew by oriented-attachment of gas-phase molecular clusters or very small nanoparticles, in contrast to the conventional epitaxy of vacuum films from atomic constituents. The in-plane orientation of the mesoporous films was B-FeSe [100]||[110] MgO, attributed to the soft landing of pre-formed crystallites on the MgO substrates, where protruding Se rows of B-FeSe aligned with corrugations of the MgO surface. In conclusion, this work implies that growth of candidate electrocatalyst materials by PLD in inert gas background may allow mesoporous frameworks with a single crystallographic orientation that expose specific crystal facets for electrochemical reactions and active site engineering.

cluster epitaxy↗

The molecular composition of dense interstellar clouds

Presented in this paper is an ab initio chemical model for dense interstellar clouds that incorporates 598 grain surface reactions, with small grains providing the reaction area. Gas-phase molecules are depleted through collisions with grains. The abundances of 372 chemical species are calculated as a function of time and are found to be of sufficient magnitude to explain most observations. Peak abundances are achieved on time scales of the order of 100,000 to 1 million years, depending on cloud density and kinetic temperature. The reaction rates for ion-molecule chemistry are approximately the same, indicating that surface and gas-phase chemistry may be coupled in certain regions. The composition of grain mantles is shown to be a function of grain radius. In certain grain-size ranges, large molecules containing two or more heavy atoms are more predominant than lighter 'ices' - H2O, NH3, and CH4. It is possible that absorption due to these large molecules in the mantle may contribute to the observed 3-micron band in astronomical spectra.

Allen, M.↗

Dynamical control in a prethermalized molecular ultracold plasma: Local dissipation drives global relaxation

Prethermalization occurs as an important phase in the dynamics of isolated many-body systems when coupled degrees of freedom relax in a subspace separated from a state of complete thermodynamic equilibrium by a gap in energy or other conserved quantity. Slow equilibration from a prethermal phase can localize the dynamics of natural and model systems despite high dimensionality and limited disorder. Here, we report the signature of an enduring prethermal regime of arrested relaxation in the molecular ultracold plasma that forms following the avalanche of a state-selected Rydberg gas of nitric oxide. For a wide range of initial conditions, this system enters a critical phase in which a density of NO + and electrons balances a population of Rydberg molecules. Electron collisions mix orbital angular momentum, scattering Rydberg electrons to states of very high ℓ . The rapid predissociation of molecules in states of low- ℓ purifies this high- ℓ ensemble. The angular momentum barrier that separates NO + ions and electrons creates an extraordinary gap between the plasma states of n ≈ ℓ , with measured n > 200 and penetrating states of ℓ = 0 , 1 , and 2. Evolution to a statistically equilibrated state of N and O atoms cannot occur without Rydberg electron penetration, and this gap blocks relaxation for a millisecond or more. A weak radiofrequency (RF) field drives ℓ -mixing electron collisions that erase this gap, causing wholesale dissipation. Remarkably, a local quantum-state transition promoting an exceedingly small fraction of the molecules in the prethermalized ensemble to a predissociative state also acts with a global effect, driving the entire system to a dissipative equilibrium. Using the Lindblad master equation, we illustrate qualitatively similar dynamics for a toy model of an open quantum system that consists of a localized set of spins on which dissipation acts at a single site as a gateway to equilibrium. Published by the American Physical Society 2025

Wang, Ruoxi↗

Explosions of infalling comets in Jupiter's atmosphere

In view of the expected collision of comet Shoemaker-Levy 9 (1993e) with Jupiter in 1994 July, we calculate basic properties of the initial interaction for a simplified Jovian atmosphere. The comet is expected to impact Jupiter at 60 km/sec and at an angle of 45 deg to the zenith. The shock wave generated by the bolide should be optically thick once it has penetrated to an atmospheric density approximately 10(exp -6) gr/cm(exp 3), and we calculate the post-shock conditions assuming local thermodynamic equilibrium (LTE) for shock velocities v(sub sh) in the range 10 to 60 km/sec and preshock densities rho(sub a) = 10(exp -6) to 10(exp -2) gr/cm(exp 3). Our shock calculations include molecular hydrogen, atomic hydrogen, ionized hydrogen, neutral helium, and singly ionized helium. Even at the highest shock velocity, the gas is only partially ionized and the postshock temperature rises with preshock density in order to maintain the ionization. The value of the effective shock adiabatic index gamma(sub sh) varies from 1.17 (at low v(sub sh) and rho(sub a) to 1.40 (at high v(sub sh) and rho(sub a). The ablation rate is limited by the radiative flux that reaches the bolide surface. We argue that the ablated gas does not efficiently transfer its kinetic energy to the atmosphere, and it ultimately slows in a similar fashion to the comet material. As the bolide initially falls through the atmosphere, the character of the shock emission changes. At rho(sub a) approximately 10(exp -8) gr/cm (exp 3), the gas is optically thin and we expect line emission; in the optical spectrum, Balmer emission is expected from the shocked atmosphere and low-ionization metal lines from ablated cometary material. At rho(sub a) approximately 10(exp -6) gr/m(exp 3), the shocked gas is optically thick and the shock front near the bolide produces a blackbody spectrum. The temperature is favorable for ultraviolet (1000 to 3000 A) emission and the luminosity may be approximately 5 x 10(exp 23) ergs/sec for approximately 0.6 sec for a bolide 1 km in radius. At rho(sub a) approximately 10(exp -4) gr/cm(exp 3), the bolide has passed below the ultraviolet photosphere. The shock front emits considerable ionizing radiation, but it is absorbed in a narrow preshock region. The bolometric correction for the optical luminosity is large and we expect a 3000 to 8000 A luminosity of approximately 3 x 10(exp 23) ergs/sec for approximately 1 sec. The optical emission is strongly peaked in the vicinity of the bolide. The bolide does have a somewhat less luminous, optically thick trail extending greater than or equal to 10 km, but the radiation is characterized by a temperature of 4000 to 5000 K. From the fragmentation model of Chyba, Thomas, & Zahnle (1993), the bolide deposits most of its kinetic energy at rho(sub a) approximately 10(exp -3) gr/cm(exp 3) and this is the effective explosion site. The shock wave from such an explosion can move up about one density scale height. We examine the breakout of the shock front from the Jovian atmosphere and find that the shock acceleration in the decreasing density region is slow, so that the energy flux in the shock front is small. Higher velocities might be generated by shock acceleration along the channel left by the bolide if the shock motion can occur before the channel closes off as a result of radiative cooling. Hot gas created by the explosion ultimately rises due to buoyancy on a timescale of a minute. The luminosity is highest when the bubble first rises into the optically thin part of the atmosphere and may be approximately 1 x 10(exp 25) ergs/sec in the near-infrared. Roughly 1% of the initial bolide energy may be radiated in this way; the rest of the energy is lost to sound waves from the initial explosion and to work done by the bubble on the surrounding atmosphere.

Chevalier, Roger A.↗

New PHENIX Results on Mid-Rapidity Bottom and Charm Production in Au+Au collisions at $\sqrt{s_{NN}}$= 200 GeV

Energy loss of quarks in the hot and dense medium has been studied for decades. Both the experimental and theoretical efforts have hinted that the energy loss is quark mass dependent. Although experiments at the Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC) have found that the electrons from heavy quarks are less or similarly suppressed compared to the light hadrons, the mass ordering of the suppression between charm and bottom quarks is not yet clear due to large experimental uncertainties. We have fully exploited the events recorded at mid-rapidity in Au+Au collisions at center-of-mass energy of 200 GeV by the PHENIX experiment at RHIC to study the invariant yield of electrons from open heavy flavors. Latest results on the nuclear modification factors for charm and bottom separated heavy flavor electrons are reviewed in this proceeding. The implications of these results on the understanding of the quark mass and medium size dependence of the energy loss are also discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

Linear polarization fractions of Fulcher- α fluorescence in electron collisions with H 2

We apply the molecular convergent close-coupling method to the calculation of linear polarization fractions for Fulcher-band fluorescence following electron-impact excitation of the H 2 d 3 Π u state. Furthermore, the results exhibit the opposite threshold behavior compared to the only previous calculations, but are in agreement with the most recent measurements for the Q(1), R(1), and Q(3) transitions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Inelastic and reactive scattering of hyperthermal atomic oxygen from amorphous carbon

The reaction of hyperthermal oxygen atoms with an amorphous carbon-13 surface was studied using a modified universal crossed molecular beams apparatus. Time-of-flight distributions of inelastically scattered O-atoms and reactively scattered CO-13 and CO2-13 were measured with a rotatable mass spectrometer detector. Two inelastic scattering channels were observed, corresponding to a direct inelastic process in which the scattered O-atoms retain 20 to 30 percent of their initial kinetic energy and to a trapping desorption process whereby O-atoms emerge from the surface at thermal velocities. Reactive scattering data imply the formation of two kinds of CO products, slow products whose translational energies are determined by the surface temperature and hyperthermal (Approx. 3 eV) products with translational energies comprising roughly 30 percent of the total available energy (E sub avl), where E sub avl is the sum of the collision energy and the reaction exothermicity. Angular data show that the hyperthermal CO is scattered preferentially in the specular direction. CO2 product was also observed, but at much lower intensities than CO and with only thermal velocities.

Minton, Timothy K.↗

Efficiency Studies of Fast Neutron Tracking Using MCNP

Fast neutron identification and spectroscopy is of great interest to nuclear physics experiments. Using the neutron elastic scattering, the fast neutron momentum can be measured. Wang and Morris introduced the theoretical concept that the initial fast neutron momentum can be derived from up to three consecutive elastic collisions between the neutron and the target, including the information of two consecutive recoil ion tracks and the vertex position of the third collision or two consecutive elastic collisions with the timing information. Here, we also include the additional possibility of measuring the deposited energies from the recoil ions. In this paper, we simulate the neutron elastic scattering using the Monte Carlo N-Particle Transport Code (MCNP) and study the corresponding neutron detection and tracking efficiency. The corresponding efficiency and the scattering distances are simulated with different target materials, especially natural silicon (92.23%28Si, 4.67%29Si, and 3.1%30Si) and helium-4 (4He). The timing of collision and the recoil ion energy are also investigated, which are important characters for the detector design. We also calculate the ion traveling range for different energies using the software, “The Stopping and Range of Ions in Matter (SRIM)”, showing that the ion track can be most conveniently observed in 4He unless sub-micron spatial resolution can be obtained in silicon.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Dissociative Ionization of Aromatic and Heterocyclic Molecules

Space radiation poses a major health hazard to humans in space flight. The high-energy charged particles in space radiation ranging from protons to high atomic number, high-energy (HZE) particles, and the secondary species they produce, attack DNA, cells, and tissues. Of the potential hazards, long-term health effects such as carcinogenesis are likely linked to the DNA lesions caused by secondary electrons in the 1 - 30 eV range. Dissociative ionization (DI) is one of the electron collision processes that can damage the DNA, either directly by causing a DNA lesion, or indirectly by producing radicals and cations that attack the DNA. To understand this process, we have developed a theoretical model for DI. Our model makes use of the fact that electron motion is much faster than nuclear motion and assumes DI proceeds through a two-step process. The first step is electron-impact ionization resulting in a particular state of the molecular ion in the geometry of the neutral molecule. In the second step the ion undergoes unimolecular dissociation. Thus the DI cross section sigma(sup DI)(sub a) for channel a is given by sigma(sup DI)(sub a) = sigma(sup I)(sub a) P(sub D) with sigma(sup I)(sub a) the ionization cross section of channel a and P(sub D) the dissociation probability. This model has been applied to study the DI of H2O, NH3, and CH4, with results in good agreement with experiment. The ionization cross section sigma(sup I)(sub a) was calculated using the improved binary encounter-dipole model and the unimolecular dissociation probability P(sub D) obtained by following the minimum energy path determined by the gradients and Hessians of the electronic energy with respect to the nuclear coordinates of the ion. This model is used to study the DI from the low-lying channels of benzene and pyridine to understand the different product formation in aromatic and heterocyclic molecules. DI study of the DNA base thymine is underway. Solvent effects will also be discussed.

Huo, Winifred M.↗

Full radiator-perturber interaction in computer simulations of hydrogenic spectral line broadening by plasmas

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating potential obtained from computer simulations. Such calculations have relied on the multipole expansion of the radiator-plasma interaction often keeping only the dipole term. With increasing density, however, higher multipoles as well as plasma perturbers overlapping the bound electron wave functions are expected to become important. For hydrogenic systems, the atomic matrix elements of the full Coulomb and screened Coulomb interactions are given by analytical formulas. Using these results, a computer simulation approach that accounts for the full radiator-plasma interaction is developed. One benefit is the removal of inherent strong collision divergences in the multipole expansion approximation. Furthermore, it yields the plasma polarization shift produced by perturbers penetrating the wave function of the radiator bound electrons. Here, the model was applied to hydrogenic argon Ly-α , Ly- β , and Ly-$\gamma$ spectral lines in a dense argon plasma at free electron densities of 10 24 or 10 25 cm ⁻3 and temperature of $800$ $eV$ relevant to plasma diagnostic techniques for inertial confinement fusion implosions.

74 ATOMIC AND MOLECULAR PHYSICS↗