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Correlations in alpha-alpha scattering and semi-classical optical models

We show the equivalence of semi-classical solutions to optical model coupled-channel equations derived from Watson's form of the nucleus-nucleus multiple-scattering series to the Glauber multiple-scattering series. A second-order solution to the semi-classical coupled-channel elastic amplitude is shown to be nearly equivalent to a second-order optical-phase-shift approximation to the Glauber amplitude if the densities of all nuclear excited states are approximated by the ground-state density. Using the Jastrow method to model the two-body density we find an average excited-state density to be of negligible importance in the double-scattering region of alpha-alpha scattering.

NASA Discipline Number 04-10

Vibrational-vibrational coupling in air at low humidities

Calculations of sound absorption in air are traditionally based on the assumption that molecular relaxations in N2 and O2 are independent. In binary mixtures of these two gases, however, they are not independent; rather, molecular relaxation is known to be controlled by a very strong vibrational-vibrational (V-V) coupling, which influences both the relaxation frequencies and the relaxation strengths. This article shows that small concentrations of the air constituents CO2 and H2O, which themselves possess a strong V-V coupling to N2 and O2, serve to decouple the N2 and O2 relaxations. To characterize the N2-O2 coupling a coupling strength is derived which depends upon the constituent concentrations and the related reaction rate constants. It is found that the molecular relaxations associated with N2 and O2 in air experience a gradual transition from strong to weak coupling as the humidity increases beyond approximately 0.001 mole percent.

Zuckerwar, Allan J.

Electrochemical Nickel-Catalyzed Asymmetric Hydrogenation of C═C Bonds Facilitated by a Proton-Coupled Electron Transfer Mediator

Enantioselective hydrogenation of C═C bonds is foundational to asymmetric synthesis, yet its adaptation to electrochemical methods has been limited by challenges in achieving chemoselectivity versus the hydrogen evolution reaction (HER). In this article, we present a modular electrochemical strategy that merges chiral nickel catalysis with a cobaltocene-derived proton-coupled electron transfer (PCET) mediator to enable the asymmetric hydrogenation of α,β-unsaturated carbonyl compounds. Under optimized conditions, a range of substrates featuring diverse amide functionalities and substitution patterns are hydrogenated in high yields (up to 95%) and enantioselectivities (up to 98% ee). The results described highlight the potential benefits of mediator-assisted, fixed-potential electrocatalysis in selective, stereocontrolled hydrogenation under mild conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Symmetry and selection rules for wave-wave interactions

Selection rules for nonlinear three-wave interactions are derived on the basis of the symmetry of the background medium and the waves themselves. The process described bypasses the formal derivation of the coupling coefficient itself. The primary concern is with the effect of the polarization of the waves on the selection rules. Although consideration is limited to three-wave interactions, the method is easily generalized to more waves. Results are derived for these examples: three waves with parallel propagation vectors in an unmagnetized medium, and three waves propagating parallel, and then perpendicular, to a static magnetic field.

Harker, K. J.

Impact of Land Surface Heterogeneity on Mesoscale Atmospheric Dispersion

Prior numerical modelling studies show that atmospheric dispersion is sensitive to surface heterogeneities, but past studies do not consider the impact of a realistic distribution of surface heterogeneities on mesoscale atmospheric dispersion. While these focussed on dispersion in the convective boundary layer, the present work also considers dispersion in the nocturnal boundary layer and above. Using a Lagrangian particle dispersion model (LPDM) coupled to the Eulerian Regional Atmospheric Modeling System (RAMS), the impact of topographic, vegetation, and soil moisture heterogeneities on daytime and nighttime atmospheric dispersion is examined. In addition, the sensitivity to the use of Moderate Resolution Imaging Spectroradiometer (MODIS)-derived spatial distributions of vegetation characteristics on atmospheric dispersion is also studied. The impact of vegetation and terrain heterogeneities on atmospheric dispersion is strongly modulated by soil moisture, with the nature of dispersion switching from non-Gaussian to near- Gaussian behaviour for wetter soils (fraction of saturation soil moisture content exceeding 40%). For drier soil moisture conditions, vegetation heterogeneity produces differential heating and the formation of mesoscale circulation patterns that are primarily responsible for non-Gaussian dispersion patterns. Nighttime dispersion is very sensitive to topographic, vegetation, soil moisture, and soil type heterogeneity and is distinctly non-Gaussian for heterogeneous land-surface conditions. Sensitivity studies show that soil type and vegetation heterogeneities have the most dramatic impact on atmospheric dispersion. To provide more skillful dispersion calculations, we recommend the utilisation of satellite-derived vegetation characteristics coupled with data assimilation techniques that constrain soil-vegetation-atmosphere transfer (SVAT) models to generate realistic spatial distributions of surface energy fluxes.

Wu, Yuling

Mode coupling and wave particle interactions for unstable ion acoustic waves

A theory for the spatial development of linearly unstable, coupled waves is presented in which both quasi-linear and mode coupling effects are treated in a self-consistent manner. Steady state excitation of two waves is assumed at the boundary x = 0, the plasma being homogeneous in the y and z directions. Coupled equations are derived for the x dependence of the amplitudes of the primary waves and the secondary waves, correct through second order terms in the wave amplitude, but without usual approximation of small growth rates. This general formalism is then applied to the case of coupled ion acoustic waves driven unstable by an ion beam streaming in the direction of the x axis. If the modifications of the ion beam by the waves (quasi-linear effects) are ignored, explosive instabilities (singularities in all of the amplitudes at finite x) are found, even when all of the waves have positive energy. If these wave-particle interactions are included, the solutions are no longer singular, and all of the amplitudes have finite maxima.

Martin, P.

Mode-coupling and wave-particle interactions for unstable ion-acoustic waves.

A theory for the spatial development of linearly unstable, coupled waves is presented in which both quasilinear and mode-coupling effects are treated in a self-consistent manner. Steady-state excitation of two waves is assumed at the boundary x = 0, the plasma being homogeneous in the y and z directions. Coupled equations are derived for the x dependence of the amplitudes of the primary waves and the secondary waves, correct through terms of second order in the wave amplitude, but without the usual approximation of small growth rates. This general formalism is then applied to the case of coupled ion-acoustic waves driven unstable by an ion beam streaming in the direction of the x axis. If the modifications of the ion beam by the waves (quasilinear effects) are ignored, explosive instabilities (singularities in all of the amplitudes at finite x) are found even when all of the waves have positive energy. If these wave-particle interactions are included, the solutions are no longer singular, and all of the amplitudes have finite maxima.

Martin, P.

Quantum-mechanical theory including angular momenta analysis of atom-atom collisions in a laser field

The problem of two atoms colliding in the presence of an intense radiation field, such as that of a laser, is investigated. The radiation field, which couples states of different electronic symmetry, is described by the number state representation while the electronic degrees of freedom (plus spin-orbit interaction) are discussed in terms of a diabatic representation. The total angular momentum of the field-free system and the angular momentum transferred by absorption (or emission) of a photon are explicitly considered in the derivation of the coupled scattering equations. A model calculation is discussed for the Xe + F collision system.

Devries, P. L.

Economic incentives modify agricultural impacts of nuclear war

A nuclear war using less than 1% of the current global nuclear arsenal, which would inject 5 Tg of soot into the stratosphere, could produce climate change unprecedented in recorded human history and significant impacts on agricultural productivity and the economy. These effects would be most severe for the first five years after the nuclear war and may last for more than a decade. This paper calculates how food availability would change by employing the Environmental Impact and Sustainability Applied General Equilibrium model. Under a robust world trading system, global food availability would drop by a few percentage points. If the war would destabilize trade, it would magnify by several times the negative ramifications of land productivity shocks on food availability. If exporting countries redirect production to domestic consumption at the expense of importing countries, it would lead to the destabilization of international trade. The analysis suggests that economic models aiming to inform policymakers require both economic behavior analysis and biophysical drivers. Policy lessons derived from a crop model can be significantly nuanced when coupled with economic feedback derived from economic models. Through the impact on yield, farmers could shift production among crops and reallocate land use to maximize profits, showing the importance of general equilibrium effects such as product and input substitution and international trade. Although the global impact on corn and soybean production would be significant when just considering crop production, it could be considerably smaller under the economic model. However, this would be at the expense of other sectors, including livestock. In addition, the costs borne from disruptions to climate would vary significantly across regions, with significant adverse effects in high latitude regions. The severity of the shocks in the high-latitude areas would marginalize the farmers' product and input substitution ability.

Nuclear war

Theory of beat-resonant coupling of electrostatic modes

A general expression is derived for the beat-resonant coupling electrostatic modes in a Vlasov plasma. The result for the coupling of two modes has a simple structure: the appropriate momentum gradient of the equilibrium particle distribution is weighted by a positive coupling coefficient and averaged over the resonance surface in momentum space. The contributions of all the resonance surfaces are then summed. This basic structure had been previously exhibited only for specific homogeneous plasma models. The present theory, which unifies and greatly simplifies these individual treatments, is based on a variational formulation of the Vlasov-Poisson equations. Using Lie transforms, the variational principle is reexpressed in oscillation-center variables, and then the nonlinear wave dynamics are obtained from the independent variations of the wave phase and the wave amplitude. The power of the method is then applied to a strongly magnetized, strongly inhomogeneous, non-neutral plasma model.

Crawford, John David

Sensitivity analysis of complex coupled systems extended to second and higher order derivatives

In design of engineering systems, the what if questions often arise such as: what will be the change of the aircraft payload, if the wing aspect ratio is incremented by 10 percent. Answers to such questions are commonly sought by incrementing the pertinent variable, and reevaluating the major disciplinary analyses involved. These analyses are contributed by engineering disciplines that are, usually, coupled, as are the aerodynamics, structures, and performance in the context of the question above. The what if questions can be answered precisely by computation of the derivatives. A method for calculation of the first derivatives has been developed previously. An algorithm is presented for calculation of the second and higher order derivatives.

Sobieszczanski-Sobieski, Jaroslaw

Concurrent two-way coupling of global and local models across internal boundaries with non-matching discretizations

Coupling local and global models enables efficient simulation of multiscale systems, where global models capture large-scale behavior and local models, with enhanced physics, resolve finer details over a smaller region. Here, this paper presents a mathematically consistent method for coupling physics-based models of varying fidelity across adjacent, non-overlapping subdomains, even when discretizations do not match at the immersed interdomain interfaces. Incompressible Navier-Stokes equations (NSE) constitute the global model while residual-based turbulence model serves as the local high-fidelity model. In addition, a scalar advection-diffusion equation that models the convection of an active scalar field is appended to the turbulence model in the local domain. This scalar field does not have its complement in the global model, giving rise to unequal number of equations at the immersed boundary between local and global models. Interdomain coupling terms are derived via the Variational Multiscale Discontinuous Galerkin (VMDG) method with new developments in scale representation and efficient fine-scale estimation. While transient laminar flows modeled with NSE in the global domain can be resolved with relatively coarse mesh, turbulent flow calculations in the local model require much finer spatial discretizations as well as smaller time-step for appropriately resolving the turbulent flow physics. The proposed framework also accommodates non-matching meshes at the immersed boundaries. Test problems in 2D and 3D numerically showcase the concurrent two-way coupling of unknown fields across the immersed boundaries. The 3D test presents a case with an unequal number of equations, where the scalar field represents the convection of contaminant concentration. This provides more detailed physics in the local region and highlights its application in climate modeling and atmospheric sciences.

Variational Multiscale Discontinuous Galerkin (VMD

Effects of asymmetry on the dynamic stability of aircraft

The oblique wing concept for transonic aircraft was proposed to reduce drag. The dynamic stability of the aircraft was investigated by analytically determining the stability derivatives at angles of skew ranging from 0 and 45 deg and using these stability derivatives in a linear analysis of the coupled aircraft behavior. The stability derivatives were obtained using a lifting line aerodynamic theory and found to give reasonable agreement with derivatives developed in a previous study for the same aircraft. In the dynamic analysis, no instability or large changes occurred in the root locations for skew angles varying from 0 to 45 deg with the exception of roll convergence. The damping in roll, however, decreased by an order of magnitude. Rolling was a prominent feature of all the oscillatory mode shapes at high skew angles.

Fantino, R. E.

Coupling to rotational manifolds to improve gas-phase pump–probe spectroscopic models

The physical picture of gas-phase optical transitions is normally presented as an isolated two-level system balanced by upward and downward processes. Isolated models assume a phenomenological treatment of collisional dephasing but do not strictly account for collisional population exchange with the rotational baths. While this assumption is valid under low-intensity conditions, where excitation is rate-limiting, isolated models can deviate from Beer’s Law at sufficient pressures and monochromatic intensities when both collisional broadening and power broadening are comparable to (or greater than) lifetime broadening, which are not uncommon conditions for cavity enhanced spectroscopies in the mid-IR spectral range. Although this problem has been addressed by rate-equation models for linear absorption measurements, a general treatment for multi-level quantum mechanical models suitable for non-linear absorption measurements (two-photon/two-color/pump–probe) is lacking. Isolated models require physical parameter inputs that disagree with expected values by at least an order of magnitude. These non-physical models undermine the ability to predict non-linear signal strengths under untested conditions and thereby limit the potential to optimize the sensitivity of non-linear spectroscopies and to expand their analytical applications (e.g., new analytes and/or buffer gases, changes in cavity free-spectral-range, changes in intracavity powers or wavelengths, and accurate investigation of physical phenomena). In this study, we derive bath-coupled models for gaseous pump–probe spectroscopy by application of the quantum Lindblad equation and detailed balance. Bath-coupled models are shown to fit data consistently across variations in intensity and agree with all physically expected values.

Cavity ring-down spectroscopy

Two-dimensional turbulence in inviscid fluids or guiding center plasmas

Numerical tests of the inviscid equilibrium theory of Kraichnan (1975) are described. The mathematical description applies equally well to the two-dimensional electrostatic guiding center plasma and to the two-dimensional inviscid Navier-Stokes fluid. The predictions of this analytic theory are discussed. A pair of coupled equations are derived for the two-time vorticity autocorrelation in Fourier space and the infinitesimal unit response function G of Kraichnan in the so-called Eulerian direct interaction approximation. Kraichnan's assertion that thermodynamic limits exist for the negative temperature states is questioned.

Seyler, C. E., Jr.

Prediction of jump phenomena in roll-coupled maneuvers of airplanes

An easily computerized analytical method is developed for identifying critical airplane maneuvers in which nonlinear rotational coupling effects may cause sudden jumps in the response to pilot's control inputs. Fifth and ninth degree polynomials for predicting multiple pseudo-steady states of roll-coupled maneuvers are derived. The program calculates the pseudo-steady solutions and their stability. The occurrence of jump-like responses for several airplanes and a variety of maneuvers is shown to correlate well with the appearance of multiple stable solutions for critical control combinations. The analysis is extended to include aerodynamics nonlinear in angle of attack.

Schy, A. A.