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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↗

NASA NTRS2009

Coupled parametric design of flow control and duct shape

A method for designing gas turbine engine components using a coupled parametric analysis of part geometry and flow control is disclosed. Included are the steps of parametrically defining the geometry of the duct wall shape, parametrically defining one or more flow control actuators in the duct wall, measuring a plurality of performance parameters or metrics (e.g., flow characteristics) of the duct and comparing the results of the measurement with desired or target parameters, and selecting the optimal duct geometry and flow control for at least a portion of the duct, the selection process including evaluating the plurality of performance metrics in a pareto analysis. The use of this method in the design of inter-turbine transition ducts, serpentine ducts, inlets, diffusers, and similar components provides a design which reduces pressure losses and flow profile distortions.

Florea, Razvan↗

DOE OSTI2024

Is the exquisite specificity of lymphocytes generated by thymic selection or due to evolution?

We have previously argued that the antigen receptors of T and B lymphocytes evolved to be sufficiently specific to avoid massive deletion of clonotypes by negative selection. Their optimal ‘specificity’ level, i.e., probability of binding any particular epitope, was shown to be inversely related to the number of self-antigens that the cells have to be tolerant to. Experiments have demonstrated that T lymphocytes also become more specific during negative selection in the thymus, because cells expressing the most crossreactive receptors have the highest likelihood of binding a self-antigen, and hence to be tolerized (i.e., deleted, anergized, or diverted into a regulatory T cell phenotype). Thus, there are two —not mutually exclusive— explanations for the exquisite specificity of T cells, one involving evolution and the other thymic selection. To better understand the impact of both, we extend a previously developed mathematical model by allowing for T cells with very different binding probabilities in the pre-selection repertoire. We confirm that negative selection tends to tolerize the most crossreactive clonotypes. As a result, the average level of specificity in the functional post-selection repertoire depends on the number of self-antigens, even if there is no evolutionary optimization of binding probabilities. However, the evolutionary optimal range of binding probabilities in the pre-selection repertoire also depends on the number of self-antigens. Species with more self antigens need more specific pre-selection repertoires to avoid excessive loss of T cells during thymic selection, and hence mount protective immune responses. We conclude that both evolution and negative selection are responsible for the high level of specificity of lymphocytes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Optimization of the moderators in the STS preliminary design

This report details the results for an optimization of the dimensions of the moderators in the preliminary design of the Spallation Neutron Source Second Target Station (STS). This study uses the optimization algorithms of Dakota and an unstructured mesh model for the moderators in MCNP. More details on the unstructured mesh model and the automated mesh generation can be found in [3]. Parallel to this effort, the same moderator geometries have been optimized using a constructive solid geometry (CSG) MCNP model. More details on this model and its results can be found in [4]. Three optimal designs are selected for each moderator: one that is optimized for maximum peak brightness, one for maximum time-integrated brightness, and one for a combination of peak and time-integrated brightness. The backbone of the optimization work flow is provided by Dakota. For each set of design parameters requested by Dakota, a new solid geometry is automatically built in Creo and SpaceClaim, and subsequently exported to Attila4MC to generate an unstructured mesh geometry for MCNP. After the MCNP calculation is finished, the objective function (e.g., brightness metric) is returned to Dakota. After the new design has been evaluated, a result-file is written, and Dakota proposes the next set of design parameters to be evaluated. The loop continues until a specified convergence criterion has been met. The design parameters of the cylindrical (upper) moderator include the hydrogen radius, the premoderator thickness (top, bottom, radial), the beryllium radius and the horizontal position of the moderator. The crucial design choice is the hydrogen radius. A radius of 62 mm is shown to provide the maximum time-integrated brightness. The maximum peak brightness occurs with a radius of 40 mm. A combined (middle) design, which balances peak and time-integrated brightnesses, is obtained with a hydrogen radius of 50 mm. The premoderator thicknesses and the beryllium radius are slightly larger in the design optimized for time-integrated brightness than in the design optimized for peak brightness. The sensitivity to these two parameters is relatively small close to the optimal configurations. The hydrogen vessel and vacuum vessel wall thicknesses are dependent on the radius of the liquid hydrogen due to structural integrity requirements. The increased wall thicknesses for larger vessels significantly penalize the time-integrated brightness, with the maximum obtainable value reduced by more than 10% relative to earlier studies which used fixed vessel wall thicknesses. The impact of the variable wall thicknesses is much less for the peak brightness and combined brightness designs. The design parameters of the tube (lower) moderator selected for the optimization are the tube length, the annular premoderator thickness, the beryllium radius and the horizontal position of the moderator. The tube length is the crucial parameter and is chosen large (210 mm) and small (125 mm) in the designs optimized for time-integrated and peak brightness respectively. A combined optimal design has a tube length of 170 mm. The premoderator thickness and the beryllium radius are chosen larger in the design optimized for time-integrated brightness.

42 ENGINEERING↗

DOE OSTI2026

A large-scale benchmarking of deterministic and stochastic derivative-free optimization algorithms

This presentation summarizes our work in the PrOMMiS project on benchmarking of data-driven optimization algorithms and their applications in self-driving laboratories. This work supports the broader project goal of accelerating the identification of promising separation methods and operating conditions for critical minerals separation processes. We present a systematic benchmarking study of 42 data-driven optimization algorithms on a broad collection of 502 test problems. The results identify BAM, GLCCLUSTER, and MULTIMIN as the most effective optimization solvers, with BAM showing the highest overall performance and solving more than 80% of the benchmark problems. The study also shows that no single solver consistently outperforms the others across all problem types, indicating that our future laboratory applications may benefit from using a small set of strong solvers rather than relying on a single method. The presentation also illustrates an in-silico chemical reactor case study showing that data-driven optimization methods can guide autonomous experimentation in a self-driving laboratory and identify optimal operating conditions within a small number of experiments. Overall, the results provide a basis for selecting efficient optimization methods and demonstrate the practical use of data-driven optimization in self-driving laboratory workflows.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Algorithm-guided experimentation for autonomous AI systems in self-driving laboratories

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dark Energy Survey: Galaxy sample for the baryonic acoustic oscillation measurement from the final dataset

In this paper, we present and validate the galaxy sample used for the analysis of the baryon acoustic oscillation (BAO) signal in the Dark Energy Survey (DES) Y6 data. The definition is based on a color and redshift-dependent magnitude cut optimized to select galaxies at redshifts higher than 0.6, while ensuring a high-quality photo- z determination. The optimization is performed using a Fisher forecast algorithm, finding the optimal i -magnitude cut to be given by i < 19.64 + 2.894 z ph . For the optimal sample, we forecast an increase in precision in the BAO measurement of ∼ 25 % with respect to the Y3 analysis. Our BAO sample has a total of 15,937,556 galaxies in the redshift range 0.6 < z ph < 1.2 , and its angular mask covers 4 , 273.42 deg 2 to a depth of i = 22.5 . We validate its redshift distributions with three different methods: directional neighborhood fitting algorithm (DNF), which is our primary photo- z estimation; direct calibration with spectroscopic redshifts from VIPERS, which is a spectroscopic galaxy sample that overlaps with our BAO sample and is complete within our selection cuts; and clustering redshift using SDSS galaxies. The fiducial redshift distribution is a combination of these three techniques performed by modifying the mean and width of the DNF distributions to match those of VIPERS and clustering redshift. In this paper, we also describe the methodology used to mitigate the effect of observational systematics, which is analogous to the one used in the Y3 analysis. This paper is one of the two dedicated to the analysis of the BAO signal in DES Y6. In its companion paper, we present the angular diameter distance constraints obtained through the fitting to the BAO scale.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Developing Near Optimal Control Sequences for Chiller Plants with Water-side Economizers: A Case Study in a Warm and Marine Climate

Various advanced control sequences for chiller plants with water-side economizers (WSE) have been proposed in literature, but the optimization of those controls is limited. It is possible to maximize energy savings by developing near-optimal control sequences, which are dependent on several factors such as the load profile. To address these gaps, we first identify an advanced control sequence and three key control parameters for chiller plants with WSE. Next, optimizations are performed to minimize energy consumption for seven combinations of control parameters. A chiller plant with WSE system in a warm and marine climate is studied and two load profiles are considered. The system and controls are modeled using the Modelica Buildings library. The results show optimizing the selected control parameters can reduce energy consumption by up to 11% depending on the load profile. Specifically, optimizing the cooling tower efficiency threshold in the condenser water reset control can significantly reduce energy savings for the variable load profile by efficiently shifting the load from the cooling tower to the chiller. This paper provides practical guidance for developing near-optimal control sequences for chiller plant with WSE systems considering impacts such as the load profile.

chiller plant↗

DOE OSTI2022

Frozen storage of proteins: Use of mannitol to generate a homogenous freeze-concentrate

Therapeutic proteins may be subjected to several freeze–thaw cycles throughout manufacturing and storage. The protein solution composition and the freezing conditions may lead to incomplete ice crystallization in the frozen state. This can also result in freeze-concentrate heterogeneity characterized by multiple glass transition temperatures and protein destabilization. The overall objective was to investigate the potential advantages of including a crystallizing excipient (mannitol) along with a sugar (sucrose or trehalose) for frozen storage. Here, this study showed that the addition of mannitol, a readily crystallizing excipient, facilitated ice crystallization. Inclusion of an isothermal hold during cooling (annealing) maximized the mannitol crystallization and resulted in a homogenous freeze-concentrate of a constant composition characterized by a single glass transition temperature. The role of freezing rate and annealing on both mannitol and ice crystallization were discerned using high intensity synchrotron radiation. The addition of sucrose or trehalose, at an appropriate concentration, stabilized the protein. The mannitol to sugar ratio (3:1 or 1:1, 5 % w/v) was optimized to selectively cause maximal crystallization of mannitol while retaining the sugar amorphous. Human serum albumin (1 mg/mL) in these optimized and annealed compositions did not show any meaningful aggregation, even after multiple freeze–thaw cycles. Thus, in addition to a sugar as a stabilizer, the use of a crystallizing excipient coupled with an annealing step can provide an avenue for frozen storage of proteins.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1987

Quantitative analysis of the reconstruction performance of interpolants

The analysis presented provides a quantitative measure of the reconstruction or interpolation performance of linear, shift-invariant interpolants. The performance criterion is the mean square error of the difference between the sampled and reconstructed functions. The analysis is applicable to reconstruction algorithms used in image processing and to many types of splines used in numerical analysis and computer graphics. When formulated in the frequency domain, the mean square error clearly separates the contribution of the interpolation method from the contribution of the sampled data. The equations provide a rational basis for selecting an optimal interpolant; that is, one which minimizes the mean square error. The analysis has been applied to a selection of frequently used data splines and reconstruction algorithms: parametric cubic and quintic Hermite splines, exponential and nu splines (including the special case of the cubic spline), parametric cubic convolution, Keys' fourth-order cubic, and a cubic with a discontinuous first derivative. The emphasis in this paper is on the image-dependent case in which no a priori knowledge of the frequency spectrum of the sampled function is assumed.

Lansing, Donald L.↗

NASA NTRS1992

Optimal locations of redundants for prestressing adaptive trusses with buckling considerations

This paper describes the optimal locations selection of redundant bars for prestressing a determinate truss. Two computationally simple algorithms are presented to obtain the optimal locations of the redundants. The paper then describes a procedure to prevent local buckling/rupture of individual bars of the resulting indeterminate truss and its global buckling, by introducing a positive scale parameter for the prestressing forces. The procedure is illustrated on a simple two-dimensional truss.

Jalihal, P.↗

NASA NTRS1994

Synthetic aperture radar signal data compression using block adaptive quantization

This paper describes the design and testing of an on-board SAR signal data compression algorithm for ESA's ENVISAT satellite. The Block Adaptive Quantization (BAQ) algorithm was selected, and optimized for the various operational modes of the ASAR instrument. A flexible BAQ scheme was developed which allows a selection of compression ratio/image quality trade-offs. Test results show the high quality of the SAR images processed from the reconstructed signal data, and the feasibility of on-board implementation using a single ASIC.

Kuduvalli, Gopinath↗

NASA NTRSDate not supplied

An Optimized Trajectory for a Two-Stage, Surface to Orbit Titan Launch Vehicle

As part of a NIAC funded Titan sample return mission, NASA GRC’s Compass Team has investigated a two-stage, in-situ propellant, launch vehicle design. This paper presents a proposed trajectory for the vehicle and mission of interest. This trajectory is optimally solved to balance drag losses in the denser atmosphere along with gravity losses accumulated during vehicle ascent to select an optimal path from Titan’s surface to a parking orbit. The resulting trajectory is characterized by a slow, vertical climb to an altitude above the densest part of the atmosphere followed by a vehicle pitch-over and climb to orbital insertion. The resulting ∆V is 3.96 km/s.

trajectory↗

NASA NTRS2005

Optimized program completeness

Overall program completeness is optimized by selecting the ordered set of observations and targets that maximizes the efficiency for the ensemble of stars. We describe the optimization approach and report on completeness sensitivity to instrument throughput, inner working angle, instrument sensitivity, observational overhead, exo-zodiacal brightness, and target revisit constraints.

optimization↗

NASA NTRS2013

Thrust Vector Control for Nuclear Thermal Rockets

Future space missions may use Nuclear Thermal Rocket (NTR) stages for human and cargo missions to Mars and other destinations. The vehicles are likely to require engine thrust vector control (TVC) to maintain desired flight trajectories. This paper explores requirements and concepts for TVC systems for representative NTR missions. Requirements for TVC systems were derived using 6 degree-of-freedom models of NTR vehicles. Various flight scenarios were evaluated to determine vehicle attitude control needs and to determine the applicability of TVC. Outputs from the models yielded key characteristics including engine gimbal angles, gimbal rates and gimbal actuator power. Additional factors such as engine thrust variability and engine thrust alignment errors were examined for impacts to gimbal requirements. Various technologies are surveyed for TVC systems for the NTR applications. A key factor in technology selection is the unique radiation environment present in NTR stages. Other considerations including mission duration and thermal environments influence the selection of optimal TVC technologies. Candidate technologies are compared to see which technologies, or combinations of technologies best fit the requirements for selected NTR missions. Representative TVC systems are proposed and key properties such as mass and power requirements are defined. The outputs from this effort can be used to refine NTR system sizing models, providing higher fidelity definition for TVC systems for future studies.

Ensworth, Clinton B. F.↗

NASA NTRS1990

A knowledge-based approach to improving optimization techniques in system planning

A knowledge-based (KB) approach to improve mathematical programming techniques used in the system planning environment is presented. The KB system assists in selecting appropriate optimization algorithms, objective functions, constraints and parameters. The scheme is implemented by integrating symbolic computation of rules derived from operator and planner's experience and is used for generalized optimization packages. The KB optimization software package is capable of improving the overall planning process which includes correction of given violations. The method was demonstrated on a large scale power system discussed in the paper.

Momoh, J. A.↗

NASA NTRS1992

Filtered Rayleigh scattering measurements in supersonic/hypersonic facilities

Preliminary measurements are presented of flow field properties in Mach 3 and Mach 5 flows using filtered Rayleigh scattering. Filter properties have been characterized by high resolution spectroscopy in order to optimize the selection of laser frequency and filter operating conditions, as well as for the development of an accurate filter modeling program. An optimized filter is used the background suppression feature of this technique to image the boundary layer structure in a Mach 3 high Reynolds number facility and the shock structure in a Mach 5 overexpanded jet. This had been achieved using a visible laser source. By frequency scanning the laser, time-averaged velocity measurements in the Mach 3 and Mach 5 flows are made. Data acquisition at 10 torr and below indicates that this approach can be extrapolated for use in hypersonic flow facilities and is applicable as an in-flight optical air data device for hypersonic vehicles.

Miles, Richard B.↗

NASA NTRS2006

Automated Synthesis of Architecture of Avionic Systems

The Architecture Synthesis Tool (AST) is software that automatically synthesizes software and hardware architectures of avionic systems. The AST is expected to be most helpful during initial formulation of an avionic-system design, when system requirements change frequently and manual modification of architecture is time-consuming and susceptible to error. The AST comprises two parts: (1) an architecture generator, which utilizes a genetic algorithm to create a multitude of architectures; and (2) a functionality evaluator, which analyzes the architectures for viability, rejecting most of the non-viable ones. The functionality evaluator generates and uses a viability tree a hierarchy representing functions and components that perform the functions such that the system as a whole performs system-level functions representing the requirements for the system as specified by a user. Architectures that survive the functionality evaluator are further evaluated by the selection process of the genetic algorithm. Architectures found to be most promising to satisfy the user s requirements and to perform optimally are selected as parents to the next generation of architectures. The foregoing process is iterated as many times as the user desires. The final output is one or a few viable architectures that satisfy the user s requirements.

Chau, Savio↗