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At least 271 records · Page 15

A predictive machine learning approach for microstructure optimization and materials design

This paper addresses an important materials engineering question: How can one identify the complete space (or as much of it as possible) of microstructures that are theoretically predicted to yield the desired combination of properties demanded by a selected application? We present a problem involving design of magnetoelastic Fe-Ga alloy microstructure for enhanced elastic, plastic and magnetostrictive properties. While theoretical models for computing properties given the microstructure are known for this alloy, inversion of these relationships to obtain microstructures that lead to desired properties is challenging, primarily due to the high dimensionality of microstructure space, multi-objective design requirement and non-uniqueness of solutions. These challenges render traditional search-based optimization methods incompetent in terms of both searching efficiency and result optimality. In this paper, a route to address these challenges using a machine learning methodology is proposed. A systematic framework consisting of random data generation, feature selection and classification algorithms is developed. In conclusion, experiments with five design problems that involve identification of microstructures that satisfy both linear and nonlinear property constraints show that our framework outperforms traditional optimization methods with the average running time reduced by as much as 80% and with optimality that would not be achieved otherwise.

36 MATERIALS SCIENCE↗

Noise Impact Analysis for Urban Air Mobility in Dallas-Fort Worth Metroplex

This study supports re-design of airspace and procedures for management of Urban Air Mobility (UAM) fleet operations in a given metropolitan area. A goal of UAM is to maintain geographic separation of UAM flight tracks from densely populated areas in order to reduce the potential negative community impact of UAM and manage flight trajectory in anticipation of allowable noise levels and current land use. A UAM route inventory and a demographic-data-optimized topographic map are developed for the Dallas-Fort Worth metroplex to identify routes or baseline route segments for reduction of noise impact. Noise contours are computed for baseline route and alternative route design given the desired UAM demand level. The impact of UAM fleet noise is predicted based on predicted number of people and noise-sensitive facilities located inside the noise contours.

Urban Air Mobility↗

Noise Impact Analysis for Urban Air Mobility in Dallas-Fort Worth Metroplex

This study supports re-design of airspace and procedures for management of Urban Air Mobility (UAM) fleet operations in a given metropolitan area. A goal of UAM is to maintain geographic separation of UAM flight tracks from densely populated areas in order to reduce the potential negative community impact of UAM and manage flight trajectory in anticipation of allowable noise levels and current land use. A UAM route inventory and a demographic-data-optimized topographic map are developed for the Dallas-Fort Worth metroplex to identify routes or baseline route segments for reduction of noise impact. Noise contours are computed for baseline route and alternative route design given the desired UAM demand level. The impact of UAM fleet noise is predicted based on predicted number of people and noise-sensitive facilities located inside the noise contours.

Urban Air Mobility↗

Application of Aviation Turbulence Information to Air-Traffic Management (ATM): Chapter - 24

Unexpected turbulence especially in the upper troposphere and lower stratosphere where cabin crews and passengers in cruising aircraft are likely to unbuckle causes in-flight injuries, structural damage, and flight delay. Therefore, turbulence information can be used to improve safety while pursuing efficiency in Air-Traffic Management (ATM). In this chapter, simple modeling of aircraft trajectories combined with wind and turbulence predictions can suggest the optimal solution of flight plans that minimizes both total flight time (e.g., fuel consumption) and potential encounters of turbulence from departure to arrival airports. Also, probabilistic ensemble turbulence forecasts are applied to suggest an optimal strategic and tactical ATM route planning in a given weather and turbulence condition in the United States which are evaluated against in situ Eddy Dissipation Rate observations from commercial aircraft. Finally, variations of long-haul trans-Oceanic flight routes and their turbulence potentials are investigated using a global reanalysis data to understand how the upper-level large-scale flow patterns can affect the long-term ATM planning through the changes of winds and turbulence conditions.

Wind Optimal↗

Design of a cooperative problem-solving system for en-route flight planning: An empirical evaluation

Both optimization techniques and expert systems technologies are popular approaches for developing tools to assist in complex problem-solving tasks. Because of the underlying complexity of many such tasks, however, the models of the world implicitly or explicitly embedded in such tools are often incomplete and the problem-solving methods fallible. The result can be 'brittleness' in situations that were not anticipated by the system designers. To deal with this weakness, it has been suggested that 'cooperative' rather than 'automated' problem-solving systems be designed. Such cooperative systems are proposed to explicitly enhance the collaboration of the person (or a group of people) and the computer system. This study evaluates the impact of alternative design concepts on the performance of 30 airline pilots interacting with such a cooperative system designed to support en-route flight planning. The results clearly demonstrate that different system design concepts can strongly influence the cognitive processes and resultant performances of users. Based on think-aloud protocols, cognitive models are proposed to account for how features of the computer system interacted with specific types of scenarios to influence exploration and decision making by the pilots. The results are then used to develop recommendations for guiding the design of cooperative systems.

Layton, Charles↗

Techno-economic optimization of shale gas to dimethyl ether production processes via direct and indirect synthesis routes

The shale gas to dimethyl ether process via direct synthesis route with a syngas H2/CO=1 has a higher dimethyl ether yield than that via indirect synthesis route. However, the direct synthesis route involves various energy and capital-intensive processes, such as the complicated dimethyl ether separation process, and the CO2 recycle and comprssion process. In this study, a techno-economic analysis of the shale gas to dimethyl ether process via direct and indirect synthesis routes is performed using Aspen Process Economic Analyzer based on the rigorous process model developed in Aspen Plus. Effects of different CO2 removal technologies and dimethyl ether synthesis technologies from syngas are evaluated. Both, direct and indirect plants are optimized in Aspen Plus equation-oriented environment using the rigorous process models. The effects of key design parameters (i.e. H2/CO in the syngas) as well as investment parameters (i.e. prices of raw materials, products, and utilities, plant scale) on the process economics as been evaluated. The direct dimethyl ether synthesis route processing a syngas with H2/CO =1 and using the Rectisol process for CO2 capture has the highest overall thermal efficiency on the lower heat value basis is found to be much lower than the current U.S. market diesel price indicating the feasibility of the process.

Mevawala, Chirag↗

Integrated Routing and Traffic Signal Control for CAVs via Reinforcement Learning Approach

Incorporating Connected and Automated Vehicles (CAVs) into urban traffic networks presents opportunities and challenges for traffic management systems. This paper aims to develop an integrated routing and traffic signal control system designed explicitly for CAVs, utilizing a Reinforcement Learning (RL) approach. The objective is to enhance traffic flow and improve overall transportation efficiency in the controlled areas. We propose an innovative framework that employs the Deep Reinforcement Learning (DRL) algorithm, especially the Deep Q-network (DQN), to dynamically adjust the number of vehicles in the routes and the duration of traffic signals. Our simulation results demonstrate that a DQN agent successfully optimizes the number of vehicles in the routes and traffic signal timings of traffic signal controllers, eventually reducing total travel time. The study illustrates the potential usage of RL-based systems in managing routing and traffic signals for CAVs, offering a promising opportunity for future urban traffic management strategies.

Park, Jiho [New York University]↗

How Many Trip Requests Could We Support? An Activity-Travel Based Vehicle Scheduling Approach

In a world of ever-changing travel behavior and ever-increasing modal options, is vital to have integrated models that could capture the interactions between supply and demand layers of travel. Addressing this need, we propose three different versions of network representation and mathematical models for the activity-based vehicle routing problem to connect activity-travel graphs of passengers (demand layer) to spatio-temporal networks of vehicles (supply layer). Versions I and II are arc-based, while version III is path-based. In version I, we introduce the concept of activity-travel graphs for passengers. For vehicles, we construct space–time networks and add a new dimension, called “under-service state”, to track the execution status of trip requests at any location and time. In version II, we reduce the complexity of the network structure by eliminating the state dimension and some other modifications in the structure of the passengers’ and vehicles’ network. Although both versions can capture various behavioral constraints of the activity-based vehicle routing problem (e.g., mandatory and optimal activities, duration of activities, chain of activities, preferred starting and ending times of activities), due to the high level of complexity of the network structure, both versions can only solve small-sized problems. To tackle the computational complexity, we propose a path-based network representation in version III, and to make a balance between the disutility of passengers and vehicles, we present a tolled user equilibrium problem. Mathematical models are coded in C and GAMS and implemented on real-world Phoenix regional transportation network with more than 39 million trip requests, which demonstrate the effectiveness of the proposed solution for the original and restricted master problems.

33 ADVANCED PROPULSION SYSTEMS↗

Design of a cooperative problem-solving system for en-route flight planning: An empirical evaluation

Both optimization techniques and expert systems technologies are popular approaches for developing tools to assist in complex problem-solving tasks. Because of the underlying complexity of many such tasks, however, the models of the world implicitly or explicitly embedded in such tools are often incomplete and the problem-solving methods fallible. The result can be 'brittleness' in situations that were not anticipated by the system designers. To deal with this weakness, it has been suggested that 'cooperative' rather than 'automated' problem-solving systems be designed. Such cooperative systems are proposed to explicitly enhance the collaboration of the person (or a group of people) and the computer system. This study evaluates the impact of alternative design concepts on the performance of 30 airline pilots interacting with such a cooperative system designed to support enroute flight planning. The results clearly demonstrate that different system design concepts can strongly influence the cognitive processes and resultant performances of users. Based on think-aloud protocols, cognitive models are proposed to account for how features of the computer system interacted with specific types of scenarios to influence exploration and decision making by the pilots. The results are then used to develop recommendations for guiding the design of cooperative systems.

Layton, Charles↗

Integration of Weather Data into Airspace and Traffic Operations Simulation (ATOS) for Trajectory- Based Operations Research

Explicit integration of aviation weather forecasts with the National Airspace System (NAS) structure is needed to improve the development and execution of operationally effective weather impact mitigation plans and has become increasingly important due to NAS congestion and associated increases in delay. This article considers several contemporary weather-air traffic management (ATM) integration applications: the use of probabilistic forecasts of visibility at San Francisco, the Route Availability Planning Tool to facilitate departures from the New York airports during thunderstorms, the estimation of en route capacity in convective weather, and the application of mixed-integer optimization techniques to air traffic management when the en route and terminal capacities are varying with time because of convective weather impacts. Our operational experience at San Francisco and New York coupled with very promising initial results of traffic flow optimizations suggests that weather-ATM integrated systems warrant significant research and development investment. However, they will need to be refined through rapid prototyping at facilities with supportive operational users We have discussed key elements of an emerging aviation weather research area: the explicit integration of aviation weather forecasts with NAS structure to improve the effectiveness and timeliness of weather impact mitigation plans. Our insights are based on operational experiences with Lincoln Laboratory-developed integrated weather sensing and processing systems, and derivative early prototypes of explicit ATM decision support tools such as the RAPT in New York City. The technical components of this effort involve improving meteorological forecast skill, tailoring the forecast outputs to the problem of estimating airspace impacts, developing models to quantify airspace impacts, and prototyping automated tools that assist in the development of objective broad-area ATM strategies, given probabilistic weather forecasts. Lincoln Laboratory studies and prototype demonstrations in this area are helping to define the weather-assimilated decision-making system that is envisioned as a key capability for the multi-agency Next Generation Air Transportation System [1]. The Laboratory's work in this area has involved continuing, operations-based evolution of both weather forecasts and models for weather impacts on the NAS. Our experience has been that the development of usable ATM technologies that address weather impacts must proceed via rapid prototyping at facilities whose users are highly motivated to participate in system evolution.

Peters, Mark↗

Alternate Synthesis Method for High-Performance Manganese Rich Cation Disordered Rocksalt Cathodes

Cation-disordered rocksalt (DRX) cathodes have recently emerged as a promising class of cobalt-free, high-capacity cathodes for lithium-ion batteries. To facilitate their commercialization, the development of scalable synthesis techniques providing control over composition and morphology is critical. To this end, a sol-gel synthesis route to prepare Mn-rich DRX cathodes with high capacities is presented here. Several compositions with varied Mn content and nominal F doping are successfully prepared using this technique. In-situ X-ray diffraction measurements demonstrate that DRX formation proceeds at moderate temperature (800 °C) through the sol-gel route, which enables intimate mixing among reactive intermediate phases that form at lower temperatures. All synthesized compositions possess cation short-range order, as evidenced by neutron pair distribution function and electron diffraction analysis. These DRX materials demonstrate promising electrochemical performance with reversible capacities up to 275 mAh g. Compared to the baseline oxide (Li 1.2 Mn 0.4 Ti 0.4 O 2 ), the Mn-rich compositions exhibit improved cycling stability, with some showing an increase in capacity upon cycling. Finally, this study demonstrates the feasibility of preparing high-capacity DRX cathodes through a sol-gel based synthesis route, which may be further optimized to provide better control over the product morphology compared to traditional synthesis methods.

25 ENERGY STORAGE↗

Gradient-informed Hamiltonian Monte Carlo for multicomponent CALPHAD model optimization and uncertainty quantification

CALPHAD model parameter optimization is inherently challenging due to non-smooth objective functions, high-dimensional parameter spaces, and the need for uncertainty quantification (UQ). Traditional weighted nonlinear least squares approaches are computationally efficient but local, whereas black-box global optimizers and ensemble Markov Chain Monte Carlo (MCMC) methods provide broader exploration at substantial computational cost. The objective of this work is to combine the global exploration capability of gradient-informed Hamiltonian Monte Carlo – specifically the No-U-Turn Sampler (NUTS) – with local deterministic refinement using BFGS to efficiently optimize multicomponent CALPHAD models with minimal manual intervention. Analytic gradients are computed via the Jansson derivative framework. The methodology is demonstrated on the Cr—Fe binary system and extended to the Cr—Fe—Ni ternary system with 32 degrees of freedom. For Cr—Fe, NUTS achieves comparable or superior optimality relative to ensemble MCMC while requiring over an order-of-magnitude fewer likelihood evaluations. Parameter uncertainties are quantified through NUTS sampling and propagated to thermodynamic observables using local expansion, demonstrating a novel modular approach that combines binary and ternary parameter subsets without requiring global relaxation. These results establish gradient-informed exploration as a scalable strategy for multicomponent CALPHAD optimization and provide a practical route towards efficient higher-order database development with quantified uncertainty.

36 MATERIALS SCIENCE↗

Bioconversion of lignocellulosic pretreatment effluent via oleaginous Rhodococcus opacus DSM 1069

Rhodococcus opacus DSM 1069 utilized pine organosolv pretreatment effluent as a sole carbon and energy source for 120 h at 1.5 w/v% solids concentration and accumulated a maximum of 26.99 ± 2.88% of its cellular dry weight in oils composed of oleic, palmitic, and stearic fatty acids. Here, these results establish the potential for lignocellulosic pretreatment effluent as a feedstock for microbial biodiesel production via oleaginous R. opacus and an interesting route for biorefinery waste stream optimization.

09 BIOMASS FUELS↗

Improving the performance of first- and last-mile mobility services through transit coordination, real-time demand prediction, advanced reservations, and trip prioritization

Socio-demographic trends and recent economic development patterns have resulted in travel behavior changes that call for more flexible and accessible public transit options. Because flexible transit services vary in scope, size, and service type, new data-informed methods are useful to optimize services based on the specific needs of local communities and riders. In this study, real-world demand and vehicle trajectory data were used to evaluate and optimize system performance for an existing first-mile–last-mile (FMLM) service in Robinson Township, PA. A general FMLM model for arbitrary demand and service supply was then developed to quantify system performance—both travel time costs and day-to-day reliability—for various operational polices considering spatio-temporal demand variation and transportation network dynamics. Heuristics were used for optimal real-time vehicle routing in sizable real-world networks accommodating various service types and scopes. In this case study, total user costs were reduced by 18.6% when rides were coordinated with mainline fixed-route transit. Predictive routing strategies were shown to marginally improve system performance under sparse and variable spatio-temporal demand. The case study also highlights potentially large travel time and user reliability improvements—reductions of 51% and 53.8%, respectively—when trip requests were made in advance of their desired pickup time. Finally, we show that travel time reliability can be improved for time-inflexible trips with trip prioritization without increasing total user costs. These results were stable to changes in demand density.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Theoretical Correlation of Elemental Distribution of Nd and Pr in Ce-Fe-B Microstructure With Hard Magnetic Properties

Relatively resource-rich but property inferior-Ce-Fe-B magnet can be improved by partial replacement of Ce by Nd and/or Pr. In addition to the amount of Nd/Pr, their distribution profile in microstructure plays an important role. From our first principles density functional theory (DFT) calculation, the substitution energy of Ce by Pr/Nd is negative in Ce 2 Fe 14 B (2:14:1) while that for laves phase, CeFe 2 is positive, implying that Nd/Pr stabilize 2:14:1 and suppress the formation of the CeFe 2 phase. Further, micromagnetic simulation indicates that homogenized distribution of Nd/Pr improves squareness of demagnetization curve, while core (Ce-rich)-shell (Nd/Pr-rich) 2:14:1 grain structure enhances coercivity. Magnetic properties of Ce-Fe-B can be optimized by manipulating distribution profile of chemical element in microstructure based on their subtle difference in thermodynamic property, which is an effective pathway to design optimized chemical composition and processing route for high-performance magnet.

36 MATERIALS SCIENCE↗

Resilient Disaster Recovery Logistics of Distribution Systems: Co-Optimize Service Restoration With Repair Crew and Mobile Power Source Dispatch

Repair crews (RCs) and mobile power sources (MPSs) are critical resources for distribution system (DS) outage management after a natural disaster. However, their logistics have not been well investigated. We propose a resilient scheme for disaster recovery logistics to co-optimize DS restoration with the dispatch of RCs and MPSs. A novel co-optimization model is formulated to route RCs and MPSs in the transportation network, schedule them in the DS, and reconfigure the DS for microgrid formation coordinately, etc. The model incorporates different timescales of DS restoration and RC/MPS dispatch, the coupling of transportation and power networks, etc. To ensure radiality of the DS with variable physical structure and MPS allocation, we also model topology constraints based on the concept of spanning forest. The model is convexified equivalently and linearized into a mixed-integer linear programming. To reduce its computation time, preprocessing methods are proposed to preassign a minimal set of repair tasks to depots and reduce the number of candidate nodes for MPS connection. Resilient recovery strategies thus are generated to enhance service restoration, especially by dynamic formation of microgrids that are powered by MPSs and topologized by repair actions of RCs and network reconfiguration of the DS. Case studies demonstrate the proposed methodology.

Disaster recovery logistics↗

A Kriging based spatiotemporal approach for traffic volume data imputation

Along with the rapid development of Intelligent Transportation Systems, traffic data collection technologies have progressed fast. The emergence of innovative data collection technologies such as remote traffic microwave sensor, Bluetooth sensor, GPS-based floating car method, and automated license plate recognition, has significantly increased the variety and volume of traffic data. Despite the development of these technologies, the missing data issue is still a problem that poses great challenge for data based applications such as traffic forecasting, real-time incident detection, dynamic route guidance, and massive evacuation optimization. A thorough literature review suggests most current imputation models either focus on the temporal nature of the traffic data and fail to consider the spatial information of neighboring locations or assume the data follow a certain distribution. These two issues reduce the imputation accuracy and limit the use of the corresponding imputation methods respectively. As a result, this paper presents a Kriging based data imputation approach that is able to fully utilize the spatiotemporal correlation in the traffic data and that does not assume the data follow any distribution. A set of scenarios with different missing rates are used to evaluate the performance of the proposed method. The performance of the proposed method was compared with that of two other widely used methods, historical average and K-nearest neighborhood. Comparison results indicate that the proposed method has the highest imputation accuracy and is more flexible compared to other methods.

Science & Technology - Other Topics↗

Where Have All of the Electrons Gone? Understanding the Role of Alternative Electron Flow and O 2 Reduction in Balancing Cellular Redox (Final Technical Report)

An informed understanding of the fundamentals of light-driven electron transfer reactions in photoautotrophic organisms is necessary to enable improved photosynthetic efficiencies for the production of renewable fuels and novel biomaterials. To obtain high photosynthetic yields, light energy must be efficiently coupled to the fixation of CO 2 . Sub-optimal environmental conditions and metabolic routing (caused by blocks in biosynthetic routes) can severely impact the conversion of light energy to biomass and lead to reactive oxygen production, which in turn can cause cellular damage and productivity losses. Hence, plants, algae, and photosynthetic bacteria have evolved a network of alternative outlets to sustain the flow of photosynthetically derived-electrons. Our research was focused on the nature and integration of these outlets. The data obtained in this project will inform efforts to rationally engineer crop plants and algae to improve photosynthetic yields by enhancing electron transfer reactions to CO 2 reduction and targeted biomass accumulation. A major project research thrust was focused on identifying and quantifying the flow of photosynthetic reductant through electron transfer circuits that result in the light-dependent reduction of O 2 . New energy management strategies were identified that are used when normal carbon assimilation pathways are compromised due to nutrient deprivation, and/or by a reduction in starch synthesis/carbon storage, all conditions resulting in highly reduced intracellular redox pools. The green alga Chlamydomonas reinhardtii, and likely many other algae, have multiple O 2 -reducing pathways that play critical roles in maintaining cellular metabolic balance and scavenging electrons that could potentially cause cellular damage, which in some instances leads to reduced photosynthetic yields but increased fitness. We explored the activities of three essential outlets associated with Chlamydomonas reinhardtii photosynthetic electron transport: (1) reduction of O 2 to H 2 O through Flavodiiron proteins (FLVs) and (2) Plastid Terminal Oxidases (PTOX), and (3) the synthesis of starch. Real-time measurements of O 2 exchange demonstrated that FLVs immediately engage during dark to light transitions, allowing electron transport when the CBBC is not fully activated. Under these conditions, we quantified, for the first time, maximal FLV activity and its overall capacity to direct photosynthetic electrons towards O 2 reduction. However, when starch synthesis is compromised, a greater proportion of electrons is directed toward O 2 reduction through the FLVs, while PTOX, which is sensitive to the PQ pool redox state, is activated. This suggests, that starch synthesis has an important role in priming/regulating CBBC and electron transport. We also identified a biological ‘switch’ in the green alga Chlamydomonas reinhardtii that reversibly restricts photosynthetic electron transport (PET) at the cytochrome b 6 f complex when reductant and ATP generated by PET are in excess of the capacity of carbon metabolism to utilize these products; we specifically show a restriction at this switch when sta6 mutant cells, which cannot synthesize starch, are limited for nitrogen (growth inhibition) and subjected to a dark to light transition. This restriction causes diminished electron flow to PSI, which prevents PSI photodamage, and the plastid alternative oxidase (PTOX) becomes fully activated, serving as an electron valve that dissipates excitation energy absorbed by PSII, thereby lessening PSII photoinhibition. Furthermore, illumination of the cells following the dark acclimation gradually diminishes the restriction at the switch. Future engineering of these switches may allow more effective electron transfer to lipid (biofuel) pathways and diminish the number of electrons “wasted” in the reduction of O 2 to water. Lastly, we explored metabolic routing of electrons during algal fermentation and discovered multiple novel pathways that are activated when the preferred anoxic routes are blocked. These provide valuable products (e.g. lactate, glycerol) that can be used in broad portfolio of biotechnological applications.

59 BASIC BIOLOGICAL SCIENCES↗