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At least 235 records · Page 13

Optimization of active control systems to suppress flutter and minimize turbulence response

A method for optimizing an active control system which will suppress flutter and minimize the response of a lifting surface to atmospheric turbulence is presented. A mathematical search method is developed which will find a control law which will cause an active control system to flutter at a specified freestream velocity, air density, and Mach number. With the flutter velocity of the system held constant, the control law is then modified in such a way that the peak output power spectral density function of the angular response of a lifting surface (as a result of atmospheric turbulence) is minimized for a specified flight velocity which is less than the flutter velocity. The von Karman generalized power spectrum for the transverse components of turbulence is used in an example problem to increase the flutter velocity and minimize the turbulence response of a simplified delta-wing model which has leading and trailing edge control surfaces.

Rudisill, C. S.↗

Stochastic Parameterization: Toward a New View of Weather and Climate Models

The last decade has seen the success of stochastic parameterizations in short-term, medium-range, and seasonal forecasts: operational weather centers now routinely use stochastic parameterization schemes to represent model inadequacy better and to improve the quantification of forecast uncertainty. Developed initially for numerical weather prediction, the inclusion of stochastic parameterizations not only provides better estimates of uncertainty, but it is also extremely promising for reducing long-standing climate biases and is relevant for determining the climate response to external forcing. This article highlights recent developments from different research groups that show that the stochastic representation of unresolved processes in the atmosphere, oceans, land surface, and cryosphere of comprehensive weather and climate models 1) gives rise to more reliable probabilistic forecasts of weather and climate and 2) reduces systematic model bias. We make a case that the use of mathematically stringent methods for the derivation of stochastic dynamic equations will lead to substantial improvements in our ability to accurately simulate weather and climate at all scales. Recent work in mathematics, statistical mechanics, and turbulence is reviewed; its relevance for the climate problem is demonstrated; and future research directions are outlined

54 ENVIRONMENTAL SCIENCES↗

Automated sizing of large structures by mixed optimization methods

A procedure for automating the sizing of wing-fuselage airframes was developed and implemented in the form of an operational program. The program combines fully stressed design to determine an overall material distribution with mass-strength and mathematical programming methods to design structural details accounting for realistic design constraints. The practicality and efficiency of the procedure is demonstrated for transport aircraft configurations. The methodology is sufficiently general to be applicable to other large and complex structures.

Sobieszczanski, J.↗

Quantitative characterization of spatial distribution of particles in materials: Application to materials processing

Most engineering materials contain second phase particles or fibers which serve to reinforce the matrix phase. The effect of reinforcements on material properties is usually analyzed in terms of the average volume fraction and spacing of reinforcements, quantities which are global microstructural characteristics. However, material properties can also depend on local microstructural characteristics; for example, on how uniformly the reinforcing phase is distributed in the material. The analysis method will then be applied to a materials processing problem to discover how processing parameters can be selected to maximize redistribution of the reinforcing phase during processing. Several mathematical analysis methods could be adapted to the problem of characterizing the distribution of particles in materials. A tessellation-based method was selected. In the first phase of the investigation, a software package was written to automate the analysis. Typical results are shown. The analysis technique allows the degree to which particles are clustered together, the size and spacing of particle clusters, and the particle density in clusters to be found. The analysis methods were applied to computer-generated distributions and to a few real particle-containing materials. Methods for analyzing a nonuniform particle distribution in a material can be applied to two broad classes of materials science problems: understanding how the resulting particle distribution affects properties. The analysis method described is applied to a materials processing problem: how to select extrusion conditions to maximize the redistribution of reinforcing particles that are initially nonuniformly distributed. In addition, the tessellation-based method to analyze star distributions in spiral galaxies was adapted, illustrating the diverse types of problems to which the analysis method can be applied.

Parse, J. B.↗

Private Tabular Survey Data Products through Synthetic Microdata Generation

We propose two synthetic microdata approaches to generate private tabular survey data products for public release. We adapt a pseudo posterior mechanism that downweights by-record likelihood contributions with weights ∈[0,1] based on their identification disclosure risks to producing tabular products for survey data. Our method applied to an observed survey database achieves an asymptotic global probabilistic differential privacy guarantee. Our two approaches synthesize the observed sample distribution of the outcome and survey weights, jointly, such that both quantities together possess a privacy guarantee. The privacy-protected outcome and survey weights are used to construct tabular cell estimates (where the cell inclusion indicators are treated as known and public) and associated standard errors to correct for survey sampling bias. Through a real data application to the Survey of Doctorate Recipients public use file and simulation studies motivated by the application, we demonstrate that our two microdata synthesis approaches to construct tabular products provide superior utility preservation as compared to the additive noise approach of the Laplace Mechanism. Moreover, our approaches allow the release of microdata to the public, enabling additional analyses at no extra privacy cost.

Mathematical Methods In Social Sciences↗

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for strongly correlated systems can lead to poor predictions of the dipole moments in those cases. Here, we derive the analytical expression for obtaining the electric dipole moment by multiconfiguration pair density functional theory (MCPDFT), and we assess the accuracy of MC-PDFT for predicting dipole moments at equilibrium and nonequilibrium geometries. We show that MC-PDFT dipole moment curves have reasonable behavior even for stretched geometries, and they significantly improve upon the CASSCF results by capturing more electron correlation. Herein, the analysis of a dataset consisting of 18 first-row transition metal diatomics and 6 main-group polyatomic molecules with multireference character suggests that MC-PDFT and its hybrid extension (HMC-PDFT) perform comparably to CASPT2 and MRCISD+Q methods and have a mean unsigned deviation of 0.2–0.3 D with respect to the best available dipole moment reference values. We explored the dependence of the predicted dipole moments upon the choice of the on-top density functional and active space, and we recommend the tPBE and hybrid tPBE0 on-top choices for the functionals combined with the moderate correlated participating orbital scheme for selecting the active space. With these choices, the mean unsigned deviations (in debyes) of the calculated equilibrium dipole moments from the best estimates are 0.77 for CASSCF, 0.29 for MC-PDFT, 0.24 for HMCPDFT, 0.28 for CASPT2, and 0.25 for MRCISD+Q. These results are encouraging because the computational cost of MC-PDFT or HMC-PDFT is largely reduced compared to the CASPT2 and MRCISD+Q methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural Reliability Analysis and Optimization: Use of Approximations

This report is intended for the demonstration of function approximation concepts and their applicability in reliability analysis and design. Particularly, approximations in the calculation of the safety index, failure probability and structural optimization (modification of design variables) are developed. With this scope in mind, extensive details on probability theory are avoided. Definitions relevant to the stated objectives have been taken from standard text books. The idea of function approximations is to minimize the repetitive use of computationally intensive calculations by replacing them with simpler closed-form equations, which could be nonlinear. Typically, the approximations provide good accuracy around the points where they are constructed, and they need to be periodically updated to extend their utility. There are approximations in calculating the failure probability of a limit state function. The first one, which is most commonly discussed, is how the limit state is approximated at the design point. Most of the time this could be a first-order Taylor series expansion, also known as the First Order Reliability Method (FORM), or a second-order Taylor series expansion (paraboloid), also known as the Second Order Reliability Method (SORM). From the computational procedure point of view, this step comes after the design point identification; however, the order of approximation for the probability of failure calculation is discussed first, and it is denoted by either FORM or SORM. The other approximation of interest is how the design point, or the most probable failure point (MPP), is identified. For iteratively finding this point, again the limit state is approximated. The accuracy and efficiency of the approximations make the search process quite practical for analysis intensive approaches such as the finite element methods; therefore, the crux of this research is to develop excellent approximations for MPP identification and also different approximations including the higher-order reliability methods (HORM) for representing the failure surface. This report is divided into several parts to emphasize different segments of the structural reliability analysis and design. Broadly, it consists of mathematical foundations, methods and applications. Chapter I discusses the fundamental definitions of the probability theory, which are mostly available in standard text books. Probability density function descriptions relevant to this work are addressed. In Chapter 2, the concept and utility of function approximation are discussed for a general application in engineering analysis. Various forms of function representations and the latest developments in nonlinear adaptive approximations are presented with comparison studies. Research work accomplished in reliability analysis is presented in Chapter 3. First, the definition of safety index and most probable point of failure are introduced. Efficient ways of computing the safety index with a fewer number of iterations is emphasized. In chapter 4, the probability of failure prediction is presented using first-order, second-order and higher-order methods. System reliability methods are discussed in chapter 5. Chapter 6 presents optimization techniques for the modification and redistribution of structural sizes for improving the structural reliability. The report also contains several appendices on probability parameters.

Grandhi, Ramana V.↗

Applied Risk Analysis for Guiding Homeland Security Policy

Risk analysis methods may be qualitative, semi-quantitative, or quantitative; adopt probabilistic and statistical theories; and implement concepts from core disciplines including operations research, reliability engineering, systems engineering, and applied mathematics. These methods continue to develop and evolve and have successfully been applied to address various homeland security mission challenges in recent years. The objective of this book is to: 1) highlight the role of risk analysis for informing homeland security policy decisions, and 2) describe case studies from academia, government, and industry that apply risk analysis methods for addressing challenges within each of the DHS missions.

national security, risk assessment, risk managemen↗

Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficult to apply the method in nonadiabatic dynamics simulations. While it has already been shown that such numerical artifacts can be fully removed by using similarity constrained coupled cluster (SCC) theory [J. Phys. Chem. Lett. 2017, 8(19), 4801–4807], simulating dynamics requires efficient implementations of gradients and nonadiabatic couplings. Here, we present an implementation of nuclear gradients and nonadiabatic derivative couplings at the similarity constrained coupled cluster singles and doubles (SCCSD) level of theory, thereby making possible nonadiabatic dynamics simulations using a coupled cluster theory that provides a correct description of conical intersections between excited states. We present a few numerical examples that show good agreement with literature values and discuss some limitations of the method.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Modeling and Simulation for Multi-Missions Space Exploration Vehicle

Asteroids and Near-Earth Objects [NEOs] are of great interest for future space missions. The Multi-Mission Space Exploration Vehicle [MMSEV] is being considered for future Near Earth Object missions and requires detailed planning and study of its Guidance, Navigation, and Control [GNC]. A possible mission of the MMSEV to a NEO would be to navigate the spacecraft to a stationary orbit with respect to the rotating asteroid and proceed to anchor into the surface of the asteroid with robotic arms. The Dynamics and Real-Time Simulation [DARTS] laboratory develops reusable models and simulations for the design and analysis of missions. In this paper, the development of guidance and anchoring models are presented together with their role in achieving mission objectives and relationships to other parts of the simulation. One important aspect of guidance is in developing methods to represent the evolution of kinematic frames related to the tasks to be achieved by the spacecraft and its robot arms. In this paper, we compare various types of mathematical interpolation methods for position and quaternion frames. Subsequent work will be on analyzing the spacecraft guidance system with different movements of the arms. With the analyzed data, the guidance system can be adjusted to minimize the errors in performing precision maneuvers.

Multi-Mission Space Exploration Vehicle [MMSEV]↗

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

The accurate and reliable prediction of protein–ligand binding affinities can play a central role in the drug discovery process as well as in personalized medicine. Of considerable importance during lead optimization are the alchemical free energy methods that furnish an estimation of relative binding free energies (RBFE) of similar molecules. Recent advances in these methods have increased their speed, accuracy, and precision. This is evident from the increasing number of retrospective as well as prospective studies employing them. However, such methods still have limited applicability in real-world scenarios due to a number of important yet unresolved issues. Here, we report the findings from a large data set comprising over 500 ligand transformations spanning over 300 ligands binding to a diverse set of 14 different protein targets which furnish statistically robust results on the accuracy, precision, and reproducibility of RBFE calculations. We use ensemble-based methods which are the only way to provide reliable uncertainty quantification given that the underlying molecular dynamics is chaotic. These are implemented using TIES (Thermodynamic Integration with Enhanced Sampling). Results achieve chemical accuracy in all cases. Ensemble simulations also furnish information on the statistical distributions of the free energy calculations which exhibit non-normal behavior. We find that the “enhanced sampling” method known as replica exchange with solute tempering degrades RBFE predictions. We also report definitively on numerous associated alchemical factors including the choice of ligand charge method, flexibility in ligand structure, and the size of the alchemical region including the number of atoms involved in transforming one ligand into another. Our findings provide a key set of recommendations that should be adopted for the reliable application of RBFE methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds

Here, a generalized, projection-based transformation of the method-agnostic Fock operator in various ab initio fragment-based quantum chemistry methods has been developed for the treatment of interfragment covalent bonds. This transformation freezes the relevant localized molecular orbital associated with each interfragment bond, thereby restricting the variational subspace of the fragment wave functions, in order to maintain the proper physical characteristics of the involved covalent bonds. In addition, sets of orbitals that would lead to multiple occupancy of certain orbitals are explicitly removed from the variational space. The transformation is developed for the specific case of mutually orthonormal frozen and unfrozen orbitals within each fragment. The newly developed approach is then used to study model systems with two popular ab initio fragment-based methods, and the results of these calculations are compared to those obtained by existing methodologies. Analysis is focused on both quantitative and qualitative accuracy as well as computational scalability and stability. Other methods for which the developed formalisms are appropriate are outlined, and future extensions of the methods are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mathematical Underpinnings of the Multiwavelength Structure of the Tip of the Red Giant Branch

We consider the application of the tip of the red giant branch (TRGB) in the optical and in the near-infrared for the determination of distances to nearby galaxies. We analyze ACS VI (F555W and F814W) data and self-consistently cross-calibrate WFC3-IR JH (F110W and F120W) data using an absolute magnitude calibration of M {sub I} = −4.05 mag as determined in the Large Magellanic Cloud using detached eclipsing binary star geometric parallaxes. We demonstrate how the optical and near-infrared calibrations of the TRGB method are mathematically self-consistent, and illustrate the mathematical basis and relations among these multiwavelength calibrations. We go on to present a method for determining the reddening, extinction, and the true modulus to the host galaxy using multiwavelength data. The power of the method is that with high-precision data, the reddening can be determined using the TRGB stars themselves, and decreases the systematic (albeit generally small) uncertainty in distance due to reddening for these halo stars.

79 ASTRONOMY AND ASTROPHYSICS↗

Mixed Integer Nonlinear Programming Approaches to Enhance Resiliency and Response Strategies in Critical Infrastructure

Motivation. Critical infrastructures are large, complex engineered systems that must be operated robustly under abnormal conditions resulting from natural hazards or intentional acts. For example, electric power systems must be robust to line faults, water utilities must rapidly mitigate contamination incidents, and computing networks must adapt to adversarial intrusions to protect critical information. Problem. It is difficult for decision-makers within resiliency analysis in critical infrastructure to optimize designs and develop effective response strategies that can account for uncertainties. Facing incomplete information and the sheer scope that a natural hazard or attack vector may incorporate, response can be ineffective without reliable, scalable decision support tools. These problems are intrinsically nonlinear and involve discrete decisions, and unfortunately, existing off-the-shelf mathematical programming methods cannot support optimization-based decision-making of these nonlinear at scale. Method/Approach and Results. This project emphasized development of fundamental optimization strategies that supported real- time mitigation and response for critical infrastructures. In particular, the project developed multi- tree approaches based on piecewise outer-approximations for solution of mixed-integer nonlinear programming (MINLP) problems. These techniques alternate between an MILP or MISOCP relaxation to obtain a lower bound and candidate discrete solutions and an NLP subproblem to obtain upper bounds. Using tailored relaxations based on problem structure, these methods were used to solve several key applications in resilience and response of critical infrastructure. This work resulted in two open-source, copyrighted software packages: CORAMIN (https://github.com/Coramin/Coramin) -- an object-oriented mathematical programming framework that supports tailored multi-tree algorithms for solution of large- scale mixed-integer nonlinear programming; and EGRET (Electrical Grid Research and Engineering Toolkit) (https://github.com/grid- parity-exchange/Egret) -- a declarative mathematical programming framework built upon CORAMIN and Pyomo for formulation and solution of resilience and operations problems in power grid systems. Furthermore, these tools resulted in several important published results, including the following: The first known global optimization approach that could solve the unit-commitment problem with nonlinear power flow constraints on medium-sized test problems; Improved parallel optimization-based bounds tightening and strengthening of relaxations of AC power flow constraints; and, Optimization-based approaches for improved grid resilience and use of demand response to improve grid resilience with reduction in capital requirements. Result Implications. This project developed first-of-a-kind algorithms for decision-making in critical infrastructure resilience operations and planning, as well as a next-generation toolkit for MINLP researchers. These approaches leveraged high-performance computing architectures to solve some of the largest, most challenging nonlinear discrete optimization problems to global optimality, and these successes were captured in open-source software to enable optimization-based decision-making, and efficient solution of MINLP formulations for electric power transmission grids.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Preliminary Modeling Study of Biofilm Accumulation in the Water Recovery System

Bacterial biofilms are ubiquitous in wastewater systems on earth and in spacecraft, such as in the International Space Station (ISS) wastewater processing assembly (WPA), where they cause problems in the tank, solenoid valves, and pipelines. Downstream filter applications, tank cycling, and regular biocide water flushing have been used to control biofilm accumulation on board the ISS. Biofilm control is expected to be a challenge for long-term missions with a dormancy period of up to a year, as stagnant water systems are highly susceptible to biofilm growth. Flushing of the system with biocidal water has been proposed to avoid biomass problems for long-term missions. To validate the proposed flush method, a mathematical model, based on the metabolism maintenance rate of bacteria, is being developed to understand the current biofilm accumulation rate in the ISS WPA system and to calculate the biomass production rate under dormancy-like conditions. This method of quantification of biofilm can be applied as a function of nutrient inputs to guide the selection and optimization of biofilm mitigation approaches. The method can also be helpful in understanding, defining, quantifying, visualizing, and simulating the state of the water processing system during operation and after dormancy.

Angie M Diaz↗

Volatilized Molten Salts: An Alternative Avenue for Synthesizing Single-Phase Perovskites

Single phase La 0.8 Sr 0.2 MnO 3 (LSM) and core-shell La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF)-LSM have been synthesized using a volatilized mol-ten salt synthesis (vMSS) method for the first time with a LiCl-KCl eutectic. While deleterious to LSM formation when the MSS takes place in the liquid phase, LiCl-KCl eutectic successfully facilitates LSM formation when volatilized. Specifically, KCl evaporates before LiCl and promotes formation of LSM via the gaseous phase. As time progresses, LiCl volatilizes and contributes negatively to Sr retention in the perovskite phase in accordance with Lux-Flood chemistry and to product phase purity. The vMSS is therefore a way to obviate the more immediate restrictions of Lux-Flood chemistry in the liquid phase. LiCl-KCl eutectic can also be used to successfully synthesis core-shell LSCF-LSM nanoparticles in times as short as 1 hour at 600 °C. These results demonstrate the surprising versatility and flexibility of the MSS method to synthesize numerous potential energy relevant materials with greater ease than previously thought.

36 MATERIALS SCIENCE↗