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Results for “Mathematical optimization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters

Due to their unique physiochemical properties that may be tailored for specific purposes, ionic liquids (ILs) have been investigated for various applications, including chemical separations, catalysis, energy storage, and space propulsion. The different cations and anions comprising ILs may be selected to optimize a range of desired properties, such as thermal stability, ionic conductivity, and volatility, leading to the designation of certain ILs as designer “green” solvents. The effect of counterions on the properties of ILs is of both fundamental scientific interest and technological importance. Herein, we report a systematic experimental and theoretical investigation of the size, charge, stability toward dissociation, and geometric/electronic structure of 1-ethyl-3-methyl imidazolium (EMIM)-based IL clusters containing two different atomic counterions (i.e., bromide [Br − ] and iodide [I − ]). This work extends our studies of EMIM + cations with atomic chloride (Cl − ) and molecular tetrafluoroborate (BF 4 − ) anions reported previously by Baxter et al. [Chem. Mater. 34, 2612 (2022)] and Zhang et al . [J. Phys. Chem. Lett. 11, 6844 (2020)], respectively. Distributions of anionic IL clusters were generated in the gas phase using electrospray ionization and characterized by high mass resolution mass spectrometry, energy-resolved collision-induced dissociation, and negative ion photoelectron spectroscopy experiments. The experimental results reveal anion-dependent trends in the size distribution, relative abundance, ionic charge state, stability toward dissociation, and electron binding energies of the IL clusters. Complementary global optimization theory provides molecular-level insights into the bonding and electronic structure of a selected subset of clusters, including their low energy structures and electrostatic potential maps, and how these fundamental characteristics are influenced by anion substitution. Collectively, our findings demonstrate how the fundamental properties of ILs, which determine their suitability for many applications, may be tuned by substituting counterions. These observations are critical in the sub-nanometer cluster size regime where phenomena do not scale predictably to the bulk phase, and each atom counts toward determining behavior.

cluster↗
DOE OSTI2025

Evaluating the gradients of localized diabatic state energies and couplings at minimum cost

We calculate the gradients of Boys diabatic state energies and couplings when the electronic vector space is generated by configuration interaction singles. Our approach follows the Lagrangian approach of Paz and Glover (rather than direct differentiation of the adiabatic-to-diabatic approaches that have been published previously). The result is that we achieve a dramatic increase in savings over previous approaches, and the present approach should be immediately useful to scientists focused on electronic relaxation, especially chemists studying electron transfer who wish to go beyond the Condon approximation. Here, a future extension to time-dependent density functional theory in the Tamm–Dancoff approximation is clear.

Chemical physics↗
DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Preliminary design of composite wing-box structures for global damage tolerance

A procedure is presented that incorporates the influence of potential global damage conditions into the design process for minimum-mass wing-box structures. The procedure is based on mathematical-programming optimization techniques. Material-strength, minimum-gage, and panel-buckling constraints are introduced by penalty functions, and Newton's method with approximate second derivatives of the penalty terms is used as the search algorithm to obtain minimum-mass designs. A potential global damage condition is represented by a structural model with the damaged components removed. Example minimum-mass designs are obtained that simultaneously satisfy the constraints of the damaged and undamaged configurations of both graphite-epoxy and aluminum wing-box structural models. These examples are designed with and without the influence of potential damage conditions, and results indicate that for equal mass cases the residual strength of a damaged structure is higher when the influence of potential damage is properly included in the design from the outset. Results of these examples also identify the minimum structural mass increase required to increase residual strength levels.

Starnes, J. H., Jr.↗
NASA NTRS1981

Optimum structural design with plate bending elements - A survey

A survey is presented of recently published papers in the field of optimum structural design of plates, largely with respect to the minimum-weight design of plates subject to such constraints as fundamental frequency maximization. It is shown that, due to the availability of powerful computers, the trend in optimum plate design is away from methods tailored to specific geometry and loads and toward methods that can be easily programmed for any kind of plate, such as finite element methods. A corresponding shift is seen in optimization from variational techniques to numerical optimization algorithms. Among the topics covered are fully stressed design and optimality criteria, mathematical programming, smooth and ribbed designs, design against plastic collapse, buckling constraints, and vibration constraints.

Haftka, R. T.↗
NASA NTRS1980

Performance analysis and simulation of the SPS reference phase control system

Key results pertinent to the SPS reference phase control system design are summarized. These results are a consequence of extensive system engineering tradeoffs provided via mathematical modeling, optimization, analysis and the development/utilization of a computer simulation tool called SOLARSIM.

Lindsey, W. C.↗
NASA NTRS1991

A mathematical basis for the design optimization of adaptive trusses in precision control

Optimal actuator placement schemes are presently studied for cases of adaptive truss precision control and prestressing control, with a view to the maximization of actuator efficiencies. In statically indeterminate truss structures, the optimal placement criteria and techniques differ, depending on whether the primary determinate structure is known. A suboptimal actuator-placement solution to the global optimization problem which combines displacement control and prestressing control is suggested, by combining the separate displacement control and prestressing control optimization results. Attention is given to the results obtained for the illustrative case of a two-bay, three-dimensional precision truss structure.

Das, S. K.↗
NASA NTRS1994

Automation of reverse engineering process in aircraft modeling and related optimization problems

During the year of 1994, the engineering problems in aircraft modeling were studied. The initial concern was to obtain a surface model with desirable geometric characteristics. Much of the effort during the first half of the year was to find an efficient way of solving a computationally difficult optimization model. Since the smoothing technique in the proposal 'Surface Modeling and Optimization Studies of Aerodynamic Configurations' requires solutions of a sequence of large-scale quadratic programming problems, it is important to design algorithms that can solve each quadratic program in a few interactions. This research led to three papers by Dr. W. Li, which were submitted to SIAM Journal on Optimization and Mathematical Programming. Two of these papers have been accepted for publication. Even though significant progress has been made during this phase of research and computation times was reduced from 30 min. to 2 min. for a sample problem, it was not good enough for on-line processing of digitized data points. After discussion with Dr. Robert E. Smith Jr., it was decided not to enforce shape constraints in order in order to simplify the model. As a consequence, P. Dierckx's nonparametric spline fitting approach was adopted, where one has only one control parameter for the fitting process - the error tolerance. At the same time the surface modeling software developed by Imageware was tested. Research indicated a substantially improved fitting of digitalized data points can be achieved if a proper parameterization of the spline surface is chosen. A winning strategy is to incorporate Dierckx's surface fitting with a natural parameterization for aircraft parts. The report consists of 4 chapters. Chapter 1 provides an overview of reverse engineering related to aircraft modeling and some preliminary findings of the effort in the second half of the year. Chapters 2-4 are the research results by Dr. W. Li on penalty functions and conjugate gradient methods for quadratic programming problems.

Li, W.↗
NASA NTRS1996

ATTDES: An Expert System for Satellite Attitude Determination and Control

The design, analysis, and flight operations of satellite attitude determintion and attitude control systems require extensive mathematical formulations, optimization studies, and computer simulation. This is best done by an analyst with extensive education and experience. The development of programs such as ATTDES permit the use of advanced techniques by those with less experience. Typical tasks include the mission analysis to select stabilization and damping schemes, attitude determination sensors and algorithms, and control system designs to meet program requirements. ATTDES is a system that includes all of these activities, including high fidelity orbit environment models that can be used for preliminary analysis, parameter selection, stabilization schemes, the development of estimators covariance analyses, and optimization, and can support ongoing orbit activities. The modification of existing simulations to model new configurations for these purposes can be an expensive, time consuming activity that becomes a pacing item in the development and operation of such new systems. The use of an integrated tool such as ATTDES significantly reduces the effort and time required for these tasks.

Mackison, Donald L.↗
NASA NTRS2010

Calibration Modeling Methodology to Optimize Performance for Low Range Applications

Calibration is a vital process in characterizing the performance of an instrument in an application environment and seeks to obtain acceptable accuracy over the entire design range. Often, project requirements specify a maximum total measurement uncertainty, expressed as a percent of full-scale. However in some applications, we seek to obtain enhanced performance at the low range, therefore expressing the accuracy as a percent of reading should be considered as a modeling strategy. For example, it is common to desire to use a force balance in multiple facilities or regimes, often well below its designed full-scale capacity. This paper presents a general statistical methodology for optimizing calibration mathematical models based on a percent of reading accuracy requirement, which has broad application in all types of transducer applications where low range performance is required. A case study illustrates the proposed methodology for the Mars Entry Atmospheric Data System that employs seven strain-gage based pressure transducers mounted on the heatshield of the Mars Science Laboratory mission.

McCollum, Raymond A.↗
NASA NTRS2019

Scenario Complexity for Unmanned Aircraft System Traffic

This work introduces an approach to estimate the complexity of a low-altitude air traffic scenario involving multiple UASs using mathematical programming. Given a set of multi-point UAS flight trajectories, vehicle dynamics, and a conflict resolution algorithm, an abstract model is developed such that it can be solved quickly using a mathematical programming optimization software without running high-fidelity simulations that can be computationally expensive and may not suit real-time applications. In the abstract model, each vehicle is represented by a time-varied vector associated with position, speed, and heading information. The total extra distance that aircraft need to divert from their original routes to avoid collisions is computed and used to setup a quadratic programming formula. The metrics including the number of conflicts and extra distances travelled by all vehicles are then utilized to estimate the complexity of a given UAS flight scenario. Results and verification against high-fidelity simulations will be provided in the final draft.

UTM↗
NASA NTRS2019

Scenario Complexity for Unmanned Aircraft System Traffic

This work introduces an approach to estimate the complexity of a low-altitude air traffic scenario involving multiple UASs using mathematical programming. Given a set of multi-point UAS flight trajectories, vehicle dynamics, and a conflict resolution algorithm, an abstract model is developed such that it can be solved quickly using a mathematical programming optimization software without running high-fidelity simulations that can be computationally expensive and may not suit real-time apA quick and accurate assessment of complexity for a given traffic scenario can help plan and schedule flights to alleviate traffic bottleneck and mitigate operation risks, especially for unmanned aerial system traffic management where high traffic density or complexity is expected. This work introduces a traffic scenario complexity metric that was constructed based on the number of potential conflicts weighted by the conflict resolution cost associated. The cost associated with a conflict is calculated based on the corresponding conflict resolution maneuvers. To obtain the conflict resolution maneuvers, a MILP-based optimization was formulated with the vehicle model and conflict management parameters incorporated. To evaluate the complexity metrics, an approach of using measurements from high-fidelity simulations was proposed. The scenario complexity measurements for 920 random-generated scenarios were obtained through high-fidelity simulations and treated as the ground truth. Two statistics methods: Pearson and Alternative Conditional Expectations were applied for analysis. The results showed that the number of flights has low correlation with the scenario complexity according to the correlation coefficients calculated by both methods. The Alternative Conditional Expectations method shows that the proposed scenario complexity metric has better correlation with the ground truth than the number of potential conflicts.plications. In the abstract model, each vehicle is represented by a time-varied vector associated with position, speed, and heading information. The total extra distance that aircraft need to divert from their original routes to avoid collisions is computed and used to setup a quadratic programming formula. The metrics including the number of conflicts and extra distances travelled by all vehicles are then utilized to estimate the complexity of a given UAS flight scenario. Results and verification against high-fidelity simulations will be provided in the final draft.

traffic complexity↗
NASA NTRS1974

A comparison of two types of structural optimization procedures for satisfying flutter requirements

A comparison is made of results obtained from mathematical programming and optimality criteria procedures for the minimum-mass design of typical aircraft wing structures to satisfy prescribed flutter requirements. The mathematical programming method is based on an interior penalty function approach. A rigorous optimality criterion and an intuitive optimality criterion based on uniform strain energy density are considered. An intuitive resizing procedure is used for both optimality criterion solutions. All results are calculated using the same computer program, changing only the optimization procedure. Both high- and low-aspect-ratio wings are examined. Finite elements are used for structural modeling, and the generalized coordinates for the flutter solution are based on the natural vibration modes of the structure.

Haftka, R. T.↗
NASA NTRS1988

Survey of optimization techniques for nonlinear spacecraft trajectory searches

Mathematical analysis of the optimal search of a nonlinear spacecraft trajectory to arrive at a set of desired targets is presented. A high precision integrated trajectory program and several optimization software libraries are used to search for a converged nonlinear spacecraft trajectory. Several examples for the Galileo Jupiter Orbiter and the Ocean Topography Experiment (TOPEX) are presented that illustrate a variety of the optimization methods used in nonlinear spacecraft trajectory searches.

Wang, Tseng-Chan↗