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Multimode two-dimensional vibronic spectroscopy. II. Simulating and extracting vibronic coupling parameters from polarization-selective spectra
We report experimental demonstrations of polarization-selection two-dimensional Vibrational-Electronic (2D VE) and 2D Electronic-Vibrational (2D EV) spectroscopies aim to map the magnitudes and spatial orientations of coupled electronic and vibrational coordinates in complex systems. The realization of that goal depends on our ability to connect spectroscopic observables with molecular structural parameters. In this paper, we use a model Hamiltonian consisting of two anharmonically coupled vibrational modes in electronic ground and excited states with linear and bilinear vibronic coupling terms to simulate polarization-selective 2D EV and 2D VE spectra. We discuss the relationships between the linear vibronic coupling and two-dimensional Huang–Rhys parameters and between the bilinear vibronic coupling term and Duschinsky mixing. We develop a description of the vibronic transition dipoles and explore how the Hamiltonian parameters and non-Condon effects impact their amplitudes and orientations. Using simulated polarization-selective 2D EV and 2D VE spectra, we show how 2D peak positions, amplitudes, and anisotropy can be used to measure parameters of the vibronic Hamiltonian and non-Condon effects. This paper, along with the first in the series, provides the reader with a detailed description of reading, simulating, and analyzing multimode, polarization-selective 2D EV and 2D VE spectra with an emphasis on extracting vibronic coupling parameters from complex spectra.
Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK
We report the results of constant-potential molecular dynamics simulations of the double layer interface between molten 2LiF–BeF 2 (FLiBe) and 23LiF–6NaF–21KF (FLiNaK) fluoride mixtures and idealized solid electrodes. Employing methods similar to those used in studies of chloride double layers, we compute the structure and differential capacitance of molten fluoride electric double layers as a function of applied voltage. The role of molten salt structure is probed through comparisons between FLiBe and FLiNaK, which serve as models for strong and weak associate-forming salts, respectively. In FLiBe, screening involves changes in Be–F–Be angles and alignment of the oligomers parallel to the electrode, while in FLiNaK, the electric field is screened mainly by rearrangement of individual ions, predominantly the polarizable potassium cation.
Early-stage dynamics of chloride ion–pumping rhodopsin revealed by a femtosecond X-ray laser
Chloride ion–pumping rhodopsin (ClR) in some marine bacteria utilizes light energy to actively transport Cl – into cells. How the ClR initiates the transport is elusive. Here, we show the dynamics of ion transport observed with time-resolved serial femtosecond (fs) crystallography using the Linac Coherent Light Source. X-ray pulses captured structural changes in ClR upon flash illumination with a 550 nm fs-pumping laser. High-resolution structures for five time points (dark to 100 ps after flashing) reveal complex and coordinated dynamics comprising retinal isomerization, water molecule rearrangement, and conformational changes of various residues. Combining data from time-resolved spectroscopy experiments and molecular dynamics simulations, this study reveals that the chloride ion close to the Schiff base undergoes a dissociation–diffusion process upon light-triggered retinal isomerization.
Reflecting Solutions of High Order Elliptic Differential Equations in Two Independent Variables Across Analytic Arcs
Consideration is given specifically to sixth order elliptic partial differential equations in two independent real variables x, y such that the coefficients of the highest order terms are real constants. It is assumed that the differential operator has distinct characteristics and that it can be factored as a product of second order operators. By analytically continuing into the complex domain and using the complex characteristic coordinates of the differential equation, it is shown that its solutions, u, may be reflected across analytic arcs on which u satisfies certain analytic boundary conditions. Moreover, a method is given whereby one can determine a region into which the solution is extensible. It is seen that this region of reflection is dependent on the original domain of difinition of the solution, the arc and the coefficients of the highest order terms of the equation and not on any sufficiently small quantities; i.e., the reflection is global in nature. The method employed may be applied to similar differential equations of order 2n.
A systematic method for computer design of supercritical airfoils in cascade
A computer code has been developed for the direct calculation of shockless transonic airfoils whose pressure distributions can be assigned within reasonable limits. The partial differential equations of two-dimensional inviscid gas dynamics are solved by analytic continuation into the domain of two independent complex characteristic coordinates. The domain of integration is mapped conformally onto the unit circle in the hodograph plane of one of these coordinates. It is possible to formulate a boundary value problem on this circle for the stream function that is well posed in the case of transonic flow. This enables the formulation of a procedure for the calculation of an airfoil on which the speed is prescribed as a function of the arc length
CFD spinoff - Computational electromagnetics for radar cross section (RCS) studies
A finite-volume discretization procedure derived from proven CFD methods is used to solve the conservation form of the time-domain Maxwell's equations, in order to compute EM scattering from layered objects. This time-domain approach handles both single-frequency/continuous wave and broadband-frequency/pulse incident excitation. Arbitrarily shaped objects are modeled by means of a body-fitted coordinate transformation; complex internal/external structures with many material layers are treated through the implementation of a multizone framework capable of handling any type of zonal boundary condition. Results are presented for various two- and three-dimensional problems.
An analysis of Space Shuttle countdown activities: Preliminaries to a computational model of the NASA Test Director
Before all systems are go just prior to the launch of a space shuttle, thousands of operations and tests have been performed to ensure that all shuttle and support subsystems are operational and ready for launch. These steps, which range from activating the orbiter's flight computers to removing the launch pad from the itinerary of the NASA tour buses, are carried out by launch team members at various locations and with highly specialized fields of expertise. The liability for coordinating these diverse activities rests with the NASA Test Director (NTD) at NASA-Kennedy. The behavior is being studied of the NTD with the goal of building a detailed computational model of that behavior; the results of that analysis to date are given. The NTD's performance is described in detail, as a team member who must coordinate a complex task through efficient audio communication, as well as an individual taking notes and consulting manuals. A model of the routine cognitive skill used by the NTD to follow the launch countdown procedure manual was implemented using the Soar cognitive architecture. Several examples are given of how such a model could aid in evaluating proposed computer support systems.
Markov Tracking for Agent Coordination
Partially observable Markov decision processes (POMDPs) axe an attractive representation for representing agent behavior, since they capture uncertainty in both the agent's state and its actions. However, finding an optimal policy for POMDPs in general is computationally difficult. In this paper we present Markov Tracking, a restricted problem of coordinating actions with an agent or process represented as a POMDP Because the actions coordinate with the agent rather than influence its behavior, the optimal solution to this problem can be computed locally and quickly. We also demonstrate the use of the technique on sequential POMDPs, which can be used to model a behavior that follows a linear, acyclic trajectory through a series of states. By imposing a "windowing" restriction that restricts the number of possible alternatives considered at any moment to a fixed size, a coordinating action can be calculated in constant time, making this amenable to coordination with complex agents.
Cooperation of German Airports in Europe: Comparison of Different Types by Means of an Interdependence-Profile-Model
The limited growth possibilities in the home markets - not the least of which, based on capacity and expansion problems - force the large airport operators to enter into, via partnerships, cooperations and alliances. The German airports already cooperate among one another in different forms. The purpose of the paper is to examine the structures and possibilities of cooperation among airports in Europe (e.g. Airport Systems, Airport Networks). The experience of German airports with different cooperations and alliances will be also considered. Finally the forms of cooperations among airports are analysed by means of interdependence-profile-models with different features (mutual dependence, coordination volume, complexity, cooperation profit, value, degree of formalization and temporal frame), in order to find out how high the cooperative attachment of cooperation is to be evaluated.
Planetary Gravity Fields and Their Impact on a Spacecraft Trajectory
The present work touches an interdisciplinary aspect of space exploration: the improvement of spacecraft navigation by means of enhanced planetary interior model derivation. The better the bodies in our solar system are known and modelled, the more accurately (and safely) a spacecraft can be navigated. In addition, the information about the internal structure of a planet, moon or any other planetary body can be used in arguments for different theories of solar system evolution. The focus of the work lies in a new approach for modelling the gravity field of small planetary bodies: the implementation of complex ellipsoidal coordinates (figure 1, [4]) for irregularly shaped bodies that cannot be represented well by a straightforward spheroidal approach. In order to carry out the required calculations the computer programme GRASP (Gravity Field of a Planetary Body and its Influence on a Spacecraft Trajectory) has been developed [5]. The programme furthermore allows deriving the impact of the body s gravity field on a spacecraft trajectory and thus permits predictions for future space mission flybys.
Flight Team Development in Support of LCROSS - A Class D Mission
The LCROSS (Lunar Crater Observation and Sensing Satellite) project presented a number of challenges to the preparation for mission operations. A class D mission under NASA s risk tolerance scale, LCROSS was governed by a $79 million cost cap and a 29 month schedule from "authority to proceed" to flight readiness. LCROSS was NASA Ames Research Center s flagship mission in its return to spacecraft flight operations after many years of pursuing other strategic goals. As such, ARC needed to restore and update its mission support infrastructure, and in parallel, the LCROSS project had to newly define operational practices and to select and train a flight team combining experienced operators and staff from other arenas of ARC research. This paper describes the LCROSS flight team development process, which deeply involved team members in spacecraft and ground system design, implementation and test; leveraged collaborations with strategic partners; and conducted extensive testing and rehearsals that scaled in realism and complexity in coordination with ground system and spacecraft development. As a testament to the approach, LCROSS successfully met its full mission objectives, despite many in-flight challenges, with its impact on the lunar south pole on October 9, 2009.
Hyper-Spectral Networking Concept of Operations and Future Air Traffic Management Simulations
The NASA sponsored Hyper-Spectral Communications and Networking for Air Traffic Management (ATM) (HSCNA) project is conducting research to improve the operational efficiency of the future National Airspace System (NAS) through diverse and secure multi-band, multi-mode, and millimeter-wave (mmWave) wireless links. Worldwide growth of air transportation and the coming of unmanned aircraft systems (UAS) will increase air traffic density and complexity. Safe coordination of aircraft will require more capable technologies for communications, navigation, and surveillance (CNS). The HSCNA project will provide a foundation for technology and operational concepts to accommodate a significantly greater number of networked aircraft. This paper describes two of the HSCNA projects technical challenges. The first technical challenge is to develop a multi-band networking concept of operations (ConOps) for use in multiple phases of flight and all communication link types. This ConOps will integrate the advanced technologies explored by the HSCNA project and future operational concepts into a harmonized vision of future NAS communications and networking. The second technical challenge discussed is to conduct simulations of future ATM operations using multi-bandmulti-mode networking and technologies. Large-scale simulations will assess the impact, compared to todays system, of the new and integrated networks and technologies under future air traffic demand.
Separation and Transition on the ROTEX-T Cone-Flare
As part of NATO STO AVT-346 “Predicting Hypersonic Boundary-Layer Transition on Complex Geometries,” coordinated experimental and computational studies were conducted on the ROTEX-T, a cone-flare geometry used in a successful flight-test experiment. At the as-flown conditions, a separation bubble existed at the compression corner. Separation, reattachment, and the multifaceted linear instability paths leading this bubble to transition to turbulence are challenging to predict, but have significant impact on surface pressure and heat flux. High-resolution background-oriented schlieren and infrared thermography measurements were made in the AFOSR–Notre Dame Large Mach-6 Quiet Tunnel at freestream unit Reynolds numbers from 5.8×10(exp 6) to 12.2×10(exp 6) m-1and nominally zero angle of attack. High-speed self-aligned focusing schlieren, infrared thermography, and focused laser differential interferometry measurements were made in the AFRL Mach-6 Ludwieg Tube from 2.2×10(exp 6) to 24.7×10(exp 6) m-1and nominally zero degrees angle of attack. The surface heat-flux and Stanton number distributions were computed. Separation and reattachment locations, as well as the flow state at each, were determined from the combination of surface and off-wall measurements. The convective and global boundary-layer instabilities of the axisymmetric laminar flow at the experimental conditions were investigated computationally. Amplification of Mack’s first and second modes were observed to have logarithmic amplification factors between 5 to 7.5 at the separation location, depending on conditions. The flow was found to be globally unstable to stationary three-dimensional disturbances concentrated in the reattachment region. Previous analysis of the ROTEX-T flight data had not assessed reattachment location or the flow state upon reattachment. Thanks to the insights gained from the coordinated, on- and off-wall ground-test measurements, these evaluations have now been made. The separation location indicated by laminar simulations is consistently numerically predicted to be upstream of the experimentally observed location for a transitional separation bubble. The cause of this difference is understood to lie in the steady-state and axisymmetric assumptions made by both solvers employed to compute the basic states analyzed, as flow topology considerations assert that unsteady two-dimensional or axisymmetric separation bubbles are structurally unstable and will become three-dimensional. Computed laminar heating rates prior to separation agreed well with experiment; transitional heating rates after reattachment were between laminar and turbulent computations.
Separation and Transition on the ROTEX-T Cone-Flare
As part of NATO STO AVT-346 “Predicting Hypersonic Boundary-Layer Transition on Complex Geometries,” coordinated experimental and computational studies were conducted on the ROTEX-T, a cone-flare geometry used in a successful flight-test experiment. At the as-flown conditions, a separation bubble existed at the compression corner. Separation, reattachment, and the multifaceted linear instability paths leading this bubble to transition to turbulence are challenging to predict, but have significant impact on surface pressure and heat flux. High-resolution background-oriented schlieren and infrared thermography measurements were made in the AFOSR–Notre Dame Large Mach-6 Quiet Tunnel at freestream unit Reynolds numbers from 5.8×10(exp 6) to 12.2×10(exp 6) m-1and nominally zero angle of attack. High-speed self-aligned focusing schlieren, infrared thermography, and focused laser differential interferometry measurements were made in the AFRL Mach-6 Ludwieg Tube from 2.2×10(exp 6) to 24.7×10(exp 6) m-1and nominally zero degrees angle of attack. The surface heat-flux and Stanton number distributions were computed. Separation and reattachment locations, as well as the flow state at each, were determined from the combination of surface and off-wall measurements. The convective and global boundary-layer instabilities of the axisymmetric laminar flow at the experimental conditions were investigated computationally. Amplification of Mack’s first and second modes were observed to have logarithmic amplification factors between 5 to 7.5 at the separation location, depending on conditions. The flow was found to be globally unstable to stationary three-dimensional disturbances concentrated in the reattachment region. Previous analysis of the ROTEX-T flight data had not assessed reattachment location or the flow state upon reattachment. Thanks to the insights gained from the coordinated, on- and off-wall ground-test measurements, these evaluations have now been made. The separation location indicated by laminar simulations is consistently numerically predicted to be upstream of the experimentally observed location for a transitional separation bubble. The cause of this difference is understood to lie in the steady-state and axisymmetric assumptions made by both solvers employed to compute the basic states analyzed, as flow topology considerations assert that unsteady two-dimensional or axisymmetric separation bubbles are structurally unstable and will become three-dimensional. Computed laminar heating rates prior to separation agreed well with experiment; transitional heating rates after reattachment were between laminar and turbulent computations.
A High-Reliability Photoelectric Detection System for Mars Sample Return’s Orbiting Sample
The Mars Sample Return campaign is an endeavor of unprecedented technological complexity and coordination that attempts to answer fundamental questions about the habitability of Mars by returning the first samples of Martian material to Earth for analysis. The third mission in the campaign consists of the NASA-provided Capture, Containment, and Return System (CCRS) onboard the European Space Agency’s Earth Return Orbiter, which will retrieve the Orbiting Sample (OS) container from its orbit around Mars. Retrieving a passive sample container from a planetary orbit has never been attempted by any spacecraft and requires the development of new technology to succeed in this ambitious task. This paper introduces the high-reliability Capture Sensor Suite (CSS), a novel optical detection system that provides CCRS with the capability to autonomously detect the OS as it is captured. This article will discuss the challenges and requirements for the fault-tolerant design of the CSS.
Final Report Document: Microgravity Medical Eyewash B
Senior Capstone Design Team 15 has been commissioned by the National Aeronautics and Space Administration (NASA) to redesign the current microgravity eye wash station. The current design exhibits four primary limitations: single-use operation, excessive mass and volume, operational complexity requiring coordination with external systems, and dependence on frequent Earth resupply missions. Our updated eyewash design will be deployed on long-range space missions that could last multiple years. Based on these and other requirements from our customer, we have developed our updated eyewash design. Our compact, single-eye system uses capillary-driven flow and a free-floating water ball. This design allows us to eliminate pumps and bulky tubing, decreasing the mass and volume of the overall system. The containment eyecup is held to the astronaut's face with a strap, and a silicone seal prevents leakage while improving user comfort. Contaminated water is contained within a disposal bag containing wicking material to pull it back out of the eyecup after washing the eye. This system is reusable, efficient, and easy to activate quickly. We evaluated our design through calculations, microfluidic testing, and user try-on testing to verify our requirements. Our work demonstrated that steady-state flow was capable with our capillary framework, achieving 1.31 L/min. The prototype construction confirmed mass and volume reductions, and try-on-testing evaluated the ability to put on the system quickly. Almost all major design requirements were achieved, and water loss could be validated by testing in microgravity. Our design went through a number of iterations to reach the final solution presented in this report. These changes were driven by our testing and collaboration from each member of the team. Updated models optimized tube placement and geometry of the eyecup to better direct flow as it pools across the eye. Changes to our tubing bends improved capillary efficiency and increased the flow rate we were capable of achieving. And improved bracket placements adjusted the fit, comfort, and seal of the eyecup to the astronaut's face. Our capillary-based eyewash system is technically feasible and has been theoretically validated to operate effectively in microgravity conditions. Testing and analysis indicate that it can meet or exceed the required performance metrics, including flow rate and safety constraints. Overall, the design represents a viable alternative to current ISS-dependent eyewash systems for future space missions.
Elucidating the Structure of the Eu‐EDTA Complex in Solution at Various Protonation States
Abstract Ethylenediaminetetraacetic acid (EDTA), which has two amine and four carboxylate protonation sites, forms stable complexes with lanthanide ions. This work analyzes the coordination structure, in atomic resolution, of the Eu 3+ ion complexed with EDTA in all its protonation states in aqueous solution. Eu‐EDTA complexes were modeled using classical molecular dynamics (MD) simulations using force field parameters optimized with ab initio molecular dynamics (AIMD) simulations. Structures from the MD simulations were used to predict extended X‐ray absorption fine structure (EXAFS) spectra and compared with EXAFS measurements of the Eu 3+ aqua ion and Eu‐EDTA complexes at pH 3 and 11. This work details how Eu‐EDTA complex coordination structures change with increasing protonation of the EDTA ligand in the complex, from the tightly bound unprotonated complex to the unbinding of the fully protonated EDTA ligand from the Eu 3+ ion as both become solvated by water. Agreement between predicted and measured EXAFS spectra supports the findings from simulation.