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Strength of Chemical Bonds

Students are not generally made aware of the extraordinary magnitude of the strengths of chemical bonds in terms of the forces required to pull them apart. Molecular bonds are usually considered in terms of the energies required to break them, and we are not astonished at the values encountered. For example, the Cl2 bond energy, 57.00 kcal/mole, amounts to only 9.46 x 10(sup -20) cal/molecule, a very small amount of energy, indeed, and impossible to measure directly. However, the forces involved in realizing the energy when breaking the bond operate over a very small distance, only 2.94 A, and, thus, f(sub ave) approx. equals De/(r - r(sub e)) must be very large. The forces involved in dissociating the molecule are discussed in the following. In consideration of average forces, the molecule shall be assumed arbitrarily to be dissociated when the atoms are far enough separated so that the potential, relative to that of the infinitely separated atoms, is reduced by 99.5% from the potential of the molecule at the equilibrium bond length (r(sub e)) for Cl2 of 1.988 A this occurs at 4.928 A.

Christian, Jerry D.↗

Large-Vortex Capture by a Wing at Very High Angles of Attack

In generating the lift on a wing, the static stall is a severe barrier. As the angle of attack, alpha, increases to the stall angle, alpha(sub stall) the flow separation point on the upper surface of the wing moves to the leading edge, so that on a two-dimensional airfoil or a large-aspect-ratio wing, the lift abruptly drops to a very low level. Therefore, the first generation of aeronautical flow type, i.e., the attached steady flow, has been limited to alpha less than alpha(sub stall). Owing to the obvious importance in applications, therefore, a great effort has been made in the past two decades to enlarge the range of usable angles of attack by various flow controls for a large-aspect-ratio wing. Basically, relevant works fall into two categories. The first category is usually refereed to as separation control, which concentrates on partially separated flow at alpha less than alpha(sub stall). Since the first experimental study of Collins and Zelenevitz, there has been ample literature showing that a partially separated flow can be turned to almost fully attached by flow controls, so that the lift is recovered and the stall is delayed (for a recent work see Seifert et al.). It has been well established that, in this category, unsteady controls are much more effective than steady ones and can be realized at a very low power-input level (Wu et al.; Seifert et al.). The second and more ambitious category of relevant efforts is the post-stall lift enhancement. Its possibility roots at the existence of a second lift peak at a very high angle of attack. In fact, As alpha further increases from alpha(sub stall), the completely separated flow develops and gradually becomes a bluff-body flow. This flow gives a normal force to the airfoil with a lift component, which reaches a peak at a maximum utilizable angle of attack, alpha(sub m) approx.= 40 deg. This second peak is of the same level as the first lift peak at alpha(sub stall). Meanwhile, the drag is also quickly increased (e.g., Fage and Johansen ; Critzos et al.). Figure 1 shows a typical experimental lift and drag coefficients of NACA-0012 airfoil in this whole range of angle of attack. Obviously, without overcoming the lift crisis at alpha(sub stall) the second lift peak is completely useless. Thus, the ultimate goal of post-stall lift enhancement is to fill the lift valley after stall by flow controls, so that a wing and/or flap can work at the whole range of 0 deg less than alpha less than alpha(sub m). Relevant early experimental studies have been extensively reviewed by Wu et al., who concluded that, first, similar to the leading-edge vortex on a slender wing, the lift enhancement on a large-aspect-ratio wing should be the result of capturing a vortex on the upper surface of the wing; and, second, using steady controls cannot reach the goal, and one must rely on unsteady controls with low-level power input as well. Wu et al. also conjectured that the underlying physics of post-stall lift enhancement by unsteady controls consists of a chain of mechanisms: vortex layer instability - receptivity resonance - nonlinear streaming.

Wu, J. M.↗

Effects of High-frequency Wind Sampling on Simulated Mixed Layer Depth and Upper Ocean Temperature

Effects of high-frequency wind sampling on a near-global ocean model are studied by forcing the model with a 12 hourly averaged wind product and its 24 hourly subsamples in separate experiments. The differences in mixed layer depth and sea surface temperature resulting from these experiments are examined, and the underlying physical processes are investigated. The 24 hourly subsampling not only reduces the high-frequency variability of the wind but also affects the annual mean wind because of aliasing. While the former effect largely impacts mid- to high-latitude oceans, the latter primarily affects tropical and coastal oceans. At mid- to high-latitude regions the subsampled wind results in a shallower mixed layer and higher sea surface temperature because of reduced vertical mixing associated with weaker high-frequency wind. In tropical and coastal regions, however, the change in upper ocean structure due to the wind subsampling is primarily caused by the difference in advection resulting from aliased annual mean wind, which varies with the subsampling time. The results of the study indicate a need for more frequent sampling of satellite wind measurement and have implications for data assimilation in terms of identifying the nature of model errors.

mixed layered depth↗

Counteracting Rotor Imbalance in a Bearingless Motor System with Feedforward Control

In standard motor applications, traditional mechanical bearings represent the most economical approach to rotor suspension. However, in certain high performance applications, rotor suspension without bearing contact is either required or highly beneficial. Such applications include very high speed, extreme environment, or limited maintenance access applications. This paper extends upon a novel bearingless motor concept, in which full five-axis levitation and rotation of the rotor is achieved using two motors with opposing conical air-gaps. By leaving the motors' pole-pairs unconnected, different d-axis flux in each pole-pair is created, generating a flux imbalance which creates lateral force. Note this is approach is different than that used in previous bearingless motors, which use separate windings for levitation and rotation. This paper will examine the use of feedforward control to counteract synchronous whirl caused by rotor imbalance. Experimental results will be presented showing the performance of a prototype bearingless system, which was sized for a high speed flywheel energy storage application, with and without feedforward control.

Bearingless Motor↗

Atmospheric Drivers of Greenland Surface Melt Revealed by Self-Organizing Maps

Recent acceleration in surface melt on the Greenland ice sheet (GrIS) has occurred concurrently with a rapidly warming Arctic and has been connected to persistent, anomalous atmospheric circulation patterns over Greenland. To identify synoptic setups favoring enhanced GrIS surface melt and their decadal changes, we develop a summer Arctic synoptic climatology by employing self-organizing maps. These are applied to daily 500 hPa geopotential height fields obtained from the Modern Era Retrospective Analysis for Research and Applications reanalysis, 1979-2014. Particular circulation regimes are related to meteorological conditions and GrIS surface melt estimated with outputs from the Modèle Atmosphérique Régional. Our results demonstrate that the largest positive melt anomalies occur in concert with positive height anomalies near Greenland associated with wind, temperature, and humidity patterns indicative of strong meridional transport of heat and moisture. We find an increased frequency in a 500 hPa ridge over Greenland coinciding with a 63% increase in GrIS melt between the 1979-1988 and 2005-2014 periods, with 75.0% of surface melt changes attributed to thermodynamics, 17% to dynamics, and 8.0% to a combination. We also confirm that the 2007-2012 time period has the largest dynamic forcing relative of any period but also demonstrate that increased surface energy fluxes, temperature, and moisture separate from dynamic changes contributed more to melt even during this period. This implies that GrIS surface melt is likely to continue to increase in response to an ever warmer future Arctic, regardless of future atmospheric circulation patterns.

anomalies↗

Dynamics of CMEs in the LASCO Field of View

A large set (16000) of coronal mass ejections (CMEs) observed during 1996-2011 was selected to study their dynamics in the LASCO field of view (LFOV). These events were selected based on the criterion that at least three height-time measurements were available for each CME. The height-time measurements included in the SOHO/LASCO catalog were used to determine velocities and accelerations of the respective CMEs at successive distances from the Sun. Next, these parameters were sorted into 30 subsamples depending on the distance from the Sun at which they were determined. The mean velocities and accelerations calculated for the successive distance-dependent subsamples of CMEs were used to study their dynamics. We demonstrate that CMEs in the LFOV manifest three distinct phases of propagation: (i) The propelling Lorentz force dominates the dynamics of CMEs in the inner (C2 LASCO) FOV, (ii) a stable propagation occurs as a result of the balance between the propelling and drag forces, (iii) the drag force dominates at the outer edge of the LFOV. When we considered different categories of CME separately, we found different acceleration distance profiles for different categories.

Michalek, G.↗

Developing Urban Air Mobility Vehicle Models to Support Air Traffic Management Concept Development

To support Urban Air Mobility (UAM) research efforts at NASA, the Airspace Target Generator (ATG) software used in the FutureFlight Central (FFC) air traffic control tower simulator is undergoing updates to support physics-based UAM vehicle models. A process was developed to integrate UAM vertical takeoff and landing (VTOL) aircraft into the fixed-wing ATG modeling environment without significant change to the underlying equations of motion and vehicle model database. The VTOL aircraft models were converted from a six degrees-of-freedom (6-DOF) representation into a four degrees-of-freedom (4-DOF) representation for integration within ATG. Three vehicle designs from the NASA Revolutionary Vertical-Lift Technologies (RVLT) project were selected: a lift-plus-cruise (LPC) aircraft model and quadrotor, electric-powered (QEP) 1-seater and 6-seater models. With the LPC model comprised of a nonlinear force and moment build-up, and the QEP models comprised of linearized stability derivatives, two separate processes were developed to convert the lift, drag, and propulsion characteristics of each model into the ATG model database. Key aircraft performance characteristics including climb, cruise, and descent performance were preserved during the conversion process. Because ATG simulates fixed-wing aircraft through ground taxi and takeoff to approach and landing, acceleration command algorithms were developed to model the vertical takeoff and vertical landing phase of UAM operations. A strategy was then developed to transition the aircraft model to- and from- the new control mode.

urban air mobility↗

Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models

We report extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) is formulated for orbital-free Hohenberg–Kohn density-functional theory and for charge equilibration and polarizable force-field models that can be derived from the same orbital-free framework. The purpose is to introduce the most recent features of orbital-based XL-BOMD to molecular dynamics simulations based on charge equilibration and polarizable force-field models. These features include a metric tensor generalization of the extended harmonic potential, preconditioners, and the ability to use only a single Coulomb summation to determine the fully equilibrated charges and the interatomic forces in each time step for the shadow Born–Oppenheimer potential energy surface. The orbital-free formulation has a charge-dependent, short-range energy term that is separate from long-range Coulomb interactions. This enables local parameterizations of the short-range energy term, while the long-range electrostatic interactions can be treated separately. The theory is illustrated for molecular dynamics simulations of an atomistic system described by a charge equilibration model with periodic boundary conditions. The system of linear equations that determines the equilibrated charges and the forces is diagonal, and only a single Ewald summation is needed in each time step. The simulations exhibit the same features in accuracy, convergence, and stability as are expected from orbital-based XL-BOMD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Force and Pressure-Distribution Measurements on a Rectangular Wing with Double-Hinged Nose

The previous measurements on airfoils with hinged nose disclosed a comparatively large low-pressure peak at the bend of the hinged nose; which favored the separation of flow. It was therefore attempted to reduce these low-pressure peaks by reducing the camber of the forward profile and thereby ensure a longer adherence of the flow and a maximum lift increase. The forces were measured on a rectangular wing with double-hinged nose and end plates, the pressure distributions were measured in the center section of the wing. The measurements disclosed that the highest lift attained with a single-hinged nose cannot be increased by a double-hinged nose. The sum of the deflection angles of both hinged noses related to the maximum lift is about equal to the corresponding angle of the single-hinge nose (approx. 30 deg to 40). The respective angle of attack in both cases amounts to approx. 21 deg. Even the low-pressure peak is about the same in both cases (P/q approx. -5.5). Therefore, a milder curvature of the forward portion of the profile affords no definite increase of the maximum lift.

Lemme, H. A.↗

Active Flow Separation Control on a NACA 0015 Wing Using Fluidic Actuators

Results are presented from a recent set of wind tunnel experiments using sweeping jet actuators to control ow separation on the 30% chord trailing edge ap of a 30 deg. swept wing model with an aspect ratio (AR) of 4.35. Two sweeping jet actuator locations were examined, one on the flap shoulder and one on the trailing edge flap. The parameters that were varied included actuator momentum, freestream velocity, and trailing edge flap deflection (Delta f ) angle. The primary focus of this set of experiments was to determine the mass flow and momentum requirements for controlling separation on the flap, especially at large flap deflection angles which would be characteristic of a high lift system. Surface pressure data, force and moment data, and stereoscopic particle image velocimetry (PIV) data were acquired to evaluate the performance benefits due to applying active flow control. Improvements in lift over the majority of the wing span were obtained using sweeping jet actuator control. High momentum coefficient, Cu, levels were needed when using the actuators on the ap because they were located downstream of separation. Actuators on the flap shoulder performed slightly better but actuator size, orientation, and spacing still need to be optimized.

Melton, Latunia P.↗

Motility-induced phase separation and frustration in active matter swarmalators

Here we introduce a two dimensional system of active matter swarmalators composed of elastically interacting run-and-tumble active disks with an internal parameter Φ i . The disks experience an additional attractive or repulsive force with neighboring disks depending upon their relative difference in Φ i , making them similar to swarmalators used in robotic systems. In the absence of the internal parameter, the system forms a motility-induced phase separated (MIPS) state, but when the swarmalator interactions are present, a wide variety of other active phases appear depending upon whether the interaction is attractive or repulsive and whether the particles act to synchronize or ant-synchronize their internal parameter values. These phases include a gas-free gel regime, arrested clusters, a labyrinthine state, a regular MIPS state, a frustrated MIPS state for attractive antisynchronization, and a superlattice MIPS state for attractive synchronization.

97 MATHEMATICS AND COMPUTING↗

The structure of separated flow regions occurring near the leading edge of airfoils including transition

All the time and effort was directed toward acquiring, reducing, and analyzing more hot-wire anemometer data. Some static pressure distribution data were also acquired to support the analysis of the velocity profile data. Laser Doppler Velocimetry data were not acquired due to equipment problems. Included were seven combinations of chord Reynolds number, angle of attack, and acoustic forcing using the NACA 663-018 airfoil. This research has as its objective the detailed documentation of the structure and behavior of the transitional separation bubble and the redeveloping boundary layer after reattachment over an airfoil at low Reynolds numbers. The intent is to further the understanding of the complex flow phenomena so that analytic methods for predicting their formulation and development can be improved. These analytic techniques have applications in the design and performance prediction of airfoils operating in the low Reynolds number flight regime.

Mueller, Thomas J.↗

Measurement of forces due to liquid motion in a propellant tank

This paper presents the results of a study to develop an analytical model capable of predicting the forces acting on a tank caused by large-amplitude propellant motion. This effort contributed to an analysis of the influence of propellant dynamics on separation of the External Tank from the space shuttle orbiter. This paper is concerned with an experimental investigation that aided in development and verification of the analytical model. A scaling approach was developed that allowed the liquid motion to be simulated in subscale tanks. Liquid reorientation forces were measured using two test systems. One operated in the low-gravity environment produced in a drop tower and the second operated aboard the KC-135 'zero-g' test aircraft. The manner of liquid motion, influence of various factors, and the measured forces are discussed.

Tegart, J. R.↗

The History of Solid-Propellant Rocketry: What We Do and Do Not Know

Contributions to the evolution of solid-propellant rocketry have come from a variety of sources. World War II research on large solids enabled one company to capitalize on work in the area of castable double-base propellants. Separate development of castable composite propellants led to production of Polaris and Minuteman powerplants. Pivotal to the development of these missiles were Edward Hall's advocacy of the Minuteman missile within the Air Force and contract funding to resolve problems. The discovery that adding large amounts of aluminum significantly increased the specific impulse of a castable composite propellant further aided large-missile technology. These separate lines of research led to the development of large solid-propellant motors and boosters. Many more discoveries went into the development of large solid-propellant motors. Ammonium perchlorate replaced potassium perchlorate as an oxidizer in the late 1940's, and binders were developed. Discoveries important in the evolution of large solid-propellant motors appear to have resulted from innovators' education and skills, an exposure to contemporary problems, an awareness of theory but a willingness not to let it dictate empirical investigations, and proper empirical techniques. Other important contributions are the adequate funding and exchange of information. However, many questions remain about these and other innovations.

Hunley, J. D.↗

Many-body forces and nucleon clustering near the QCD critical point

It has been proposed that one can look for the QCD critical point (CP) by the Beam Energy Scan accurately monitoring event-by-event fluctuations. This experimental program is under way at the BNL RHIC collider. Separately, it has been studied how clustering of nucleons at freeze out affects proton multiplicity distribution and light nuclei production. It was found that even a minor increase of the range of nuclear forces dramatically increases clustering, while large correlation length ξ near CP makes attraction due to binary forces unrealistically large. Here, in this paper, we show that repulsive many-body forces near CP should overcome the binary ones and effectively suppress clustering. We also discuss current experimental data and point out locations at which a certain drop in clustering may already be observed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Incorporation of memory effects in coarse-grained modeling via the Mori-Zwanzig formalism

The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces is often employed to simplify the formulation of coarse-grained (CG) models and numerical implementations. However, when the time scales of a system are not clearly separated, the memory effects become strong and the Markovian assumption becomes inaccurate. To this end, we incorporate memory effects into CG modeling by preserving non-Markovian interactions between CG variables, and the memory kernel is evaluated directly from microscopic dynamics. For a specific example, molecular dynamics (MD) simulations of star polymer melts are performed while the corresponding CG system is defined by grouping many bonded atoms into single clusters. Then, the effective interactions between CG clusters as well as the memory kernel are obtained from the MD simulations. The constructed CG force field with a memory kernel leads to a non-Markovian dissipative particle dynamics (NM-DPD). Quantitative comparisons between the CG models with Markovian and non-Markovian approximations indicate that including the memory effects using NM-DPD yields similar results as the Markovian-based DPD if the system has clear time scale separation. However, for systems with small separation of time scales, NM-DPD can reproduce correct short-time properties that are related to how the system responds to high-frequency disturbances, which cannot be captured by the Markovian-based DPD model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The rotation-vibration structure of the SO 2 C 1 B 2 state explained by a new internal coordinate force field

A new quartic force field for the SO 2 C ~ 1 B 2 state has been derived, based on high resolution data from S 16 O 2 and S 18 O 2 . Included are eight b 2 symmetry vibrational levels of S 16 O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because the two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1 . Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).

74 ATOMIC AND MOLECULAR PHYSICS↗

Epitaxial Ni-Mn-Ga-Co thin films on PMN-PT substrates for multicaloric applications

Multicaloric stacks consisting of a magnetocaloric film on a piezoelectric substrate promise improved caloric properties as the transition temperature can be controlled by both magnetic and electric fields. We present epitaxially grown magnetocaloric Ni-Mn-Ga-Co thin films on ferroelectric Pb(Mg{sub 1/3}Nb{sub 2/3}){sub 0.72}Ti{sub 0.28}O{sub 3} substrates. Structure and microstructure of two samples, being in the austenitic and martensitic state at room temperature, are investigated by X-ray diffraction in two- and four-circle geometry and by atomic force microscopy. In addition, high temperature magnetometry was performed on the latter sample. The combination of these methods allows separating the influence of epitaxial growth and martensitic transformation. A preferential alignment of twin boundaries is observed already in the as-deposited state, which indicates the presence of prestress, without applying an electric field to the substrate. A temperature-magnetic field phase diagram is presented, which demonstrates the inverse magnetocaloric effect of the epitaxial Ni-Mn-Ga-Co film.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗