Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “real time simulations”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,459 records · Page 81

How well are hazards associated with derechos reproduced in regional climate simulations?

Abstract. A 15-member ensemble of convection-permitting regional simulations of the fast-moving and destructive derecho of 29–30 June 2012 that impacted the northeastern urban corridor of the USA is presented. This event generated 1100 reports of damaging winds, generated significant wind gusts over an extensive area of up to 500 000 km2, caused several fatalities, and resulted in widespread loss of electrical power. Extreme events such as this are increasingly being used within pseudo-global-warming experiments to examine the sensitivity of historical, societally important events to global climate non-stationarity and how they may evolve as a result of changing thermodynamic and dynamic contexts. As such it is important to examine the fidelity with which such events are described in hindcast experiments. The regional simulations presented herein are performed using the Weather Research and Forecasting (WRF) model. The resulting ensemble is used to explore simulation fidelity relative to observations for wind gust magnitudes, spatial scales of convection (as is manifest in high composite reflectivity, cREF), and both rainfall and hail production as a function of model configuration (microphysics parameterization, lateral boundary conditions (LBCs), start date, use of nudging, compiler choice, damping, and number of vertical levels). We also examine the degree to which each ensemble member differs with respect to key mesoscale drivers of convective systems (e.g., convective available potential energy and vertical wind shear) and critical manifestations of deep convection, e.g., vertical velocities, cold-pool generation, and how those properties relate to the correct characterization of the associated atmospheric hazards (wind gusts and hail). Use of a double-moment, seven-class scheme with number concentrations for all species (including hail and graupel) results in the greatest fidelity of model-simulated wind gusts and convective structure to the observations of this event. All ensemble members, however, fail to capture the intensity of the event in terms of the spatial extent of convection and the production of high near-surface wind gusts. We further show very high sensitivity to the LBCs employed and specifically that simulation fidelity is higher for simulations nested within ERA-Interim compared to ERA5. Excess convective available potential energy (CAPE) in all ensemble members after the derecho passage leads to excess production of convective cells, wind gusts, cREF > 40 dBZ, and precipitation during a frontal passage on the subsequent day. This event proved very challenging to forecast in real time and to reproduce in the 15-member hindcast simulation ensemble presented here. Future work could examine if simulations with other initial and lateral boundary conditions can achieve greater fidelity.

Shepherd, Tristan (ORCID:0000000186276419)↗

Physics-Informed Machine Learning Models for Predicting the Progress of Reactive-Mixing

This paper presents a physics-informed machine learning (ML) framework to construct reduced-order models (ROMs) for reactive-transport quantities of interest (QoIs) based on high-fidelity numerical simu-lations. QoIs include species decay, product yield, and degree of mixing. The ROMs for QoIs are applied to quantify and understand how the chemical species evolve over time. First, high-resolution datasets for constructing ROMs are generated by solving anisotropic reaction-di?usion equations using a non-negative finite element formulation for di?erent input parameters. The reactive-mixing model input parameters are: time-scale associated with flipping of velocity, spatial-scale controlling small/large vortex structures of velocity, perturbation parameter of the vortex-based velocity, anisotropic dispersion strength/contrast, and molecular diffusion. Second, random forests, F-test, and mutual information criterion are used to evaluate the importance of model inputs/features with respect to QoIs. We observed that anisotropic dispersion strength/contrast is the most important feature and time-scale associated with flipping of velocity is the least important feature. Third, Support Vector Machines (SVM) and Support Vector Regression (SVR) are used to construct ROMs based on the model inputs. The constructed SVR-ROMs are then used to predict scaling of QoIs. We also present estimates and inequalities on the QoIs, which inform that the species decay, mix, and produce in an exponential fashion. These inequalities also inform that a radial basis function is the most suitable kernel for the SVM/SVR models for QoIs. It is observed that R2-score for SVR-ROMs on unseen data is greater than 0.9, implying that the SVR-ROMs are able to predict the reaction-diffusion system state reasonably well. Finally, in terms of the computational cost, the proposed SVM-ROMs are O(107) times faster than running a high-fidelity finite element simulation for evaluating QoIs. This makes the proposed ML-based ROMs attractive for reactive-transport sensing and real-time monitoring applications as they are significantly faster yet reasonably accurate.

Mudunuru, Maruti K.↗

Nature of polariton transport in a Fabry-Perot cavity

Fabry-Perot microcavities can strongly enhance interactions between light and molecules, leading to the formation of hybrid light-matter states known as polaritons. Polaritons possess much smaller effective masses and much larger group velocities when the molecules are resonant with cavity modes that have finite (nonzero) in-plane wave vectors, giving rise to the possibilities of long-range and ultrafast ballistic transport. In this paper, we present the results of numerical simulations of the ultrafast ballistic transport phenomenon in real space and time during and after initialization with a short, spatially localized pulse. Here, we address this problem with two approaches: the standard transfer-matrix method (TMM) for planar structures and a second simulation based on the numerical solution of the Maxwell-Bloch equations that can be used for general configurations (complex metasurfaces, for instance) and excitation modes. The agreement between the TMM and the full numerical calculation with the Maxwell-Bloch equations when applied to multilayer planar configurations provides proof of the validity of both approaches for the present analyses. Overall, we find that the transport of the molecular excitons inside the cavity synchronize with the evolution of the enhanced electromagnetic field inside the cavity. Moreover, the synchronized transport rate is in good agreement with the group velocities predicted from a calculated dispersion relation across a wide range of frequencies. Finally, we relate the group velocity to the Hopfield coefficient obtained from quantum modeling and suggest that the dependence of light-matter coupling on the in-plane wave vector can be an important but overlooked factor for understanding the transport behavior of polaritons. These simulations provide an intuitive tool for understanding the collective motion of light and excitons and helps us to better understand how experimental observations of polaritons should be interpreted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-Core Microcontroller Hardware In the Loop System for Electric Machine Control

Hardware in the Loop (HIL) is a simulation technique used to reduce the software development cycle and test control systems in a non-destructive environment. This work describes a cost effective HIL simulator on a dual core microcontroller in which one core acts as a controller and the other emulates the system under control. The emulator runs one step per Pulse Width Modulation (PWM) period in real time. To handle the computational burden and prioritize execution of simulation and control tasks, an interrupt-based software architecture with task prioritization has been developed. As a demonstration, the HIL has been implemented on a Texas Instruments TMS320F28379D dual core microcontroller, which emulates a Permanent Magnet Synchronous Machine (PMSM) with resolver feedback. Hardware peripherals are developed and tested concurrently with the control system, providing higher confidence in the software. By using the peripherals in the HIL development, the controller exercises either the HIL emulation or a pin compatible PMSM testbench. To quantify performance and validate the processor based emulator, the HIL results are compared to the preexisting testbench for accuracy benchmarking at no-load and under load for a range of operating points.

33 ADVANCED PROPULSION SYSTEMS↗

Evaluating the Capacity of Global CO2 Flux and Atmospheric Transport Models to Incorporate New Satellite Observations

As we enter the new era of satellite remote sensing for CO2 and other carbon cyclerelated quantities, advanced modeling and analysis capabilities are required to fully capitalize on the new observations. Model estimates of CO2 surface flux and atmospheric transport are required for initial constraints on inverse analyses, to connect atmospheric observations to the location of surface sources and sinks, and ultimately for future projections of carbon-climate interactions. For application to current, planned, and future remotely sensed CO2 data, it is desirable that these models are accurate and unbiased at time scales from less than daily to multi-annual and at spatial scales from several kilometers or finer to global. Here we focus on simulated CO2 fluxes from terrestrial vegetation and atmospheric transport mutually constrained by analyzed meteorological fields from the Goddard Modeling and Assimilation Office for the period 1998 through 2006. Use of assimilated meteorological data enables direct model comparison to observations across a wide range of scales of variability. The biospheric fluxes are produced by the CASA model at lxi degrees on a monthly mean basis, modulated hourly with analyzed temperature and sunlight. Both physiological and biomass burning fluxes are derived using satellite observations of vegetation, burned area (as in GFED-2), and analyzed meteorology. For the purposes of comparison to CO2 data, fossil fuel and ocean fluxes are also included in the transport simulations. In this presentation we evaluate the model's ability to simulate CO2 flux and mixing ratio variability in comparison to in situ observations at sites in Northern mid latitudes and the continental tropics. The influence of key process representations is inferred. We find that the model can resolve much of the hourly to synoptic variability in the observations, although there are limits imposed by vertical resolution of boundary layer processes. The seasonal cycle and its interannual variations generally respond adequately, but discrepancies in the tropics suggest the need for a refinement of the soil moisture dependence of the respiration flux in CASA. Examples and inferences for interpretation of satellite data will be discussed. In general, the fidelity of these simulations leads us to anticipate incorporation of real-time, highly resolved remote sensing and other observations into quantitative analyses that will reduce uncertainty in the terrestrial CO2 sink and revolutionize our understanding of the key processes controlling atmospheric CO2 and its evolution with time.

Kawa, S. R.↗

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.

36 MATERIALS SCIENCE↗

Real-Time Pilot Inputs for Aircraft Dynamic Modeling

Real-time dynamic modeling and pilot displays are used to enable pilots to intuitively discover effective multi-axis inputs for aircraft dynamic modeling during flight tests. An F-16 nonlinear simulation flown by a pilot using a joystick and a laptop computer with real-time displays of relevant information is used to demonstrate the approach. Results show that pilots can use the real-time display to discover and implement effective and efficient multi-axis inputs for accurate dynamic modeling in flight. The real-time dynamic modeling results driving the pilot display can be used to certify that the acquired flight data are adequate for accurate dynamic modeling, thus avoiding postflight data analysis and modeling by an analyst to make that determination. Implications for pilot training and efficient flight testing are discussed.

Pilot Inputs↗

Inductive System Monitors Tasks

The Inductive Monitoring System (IMS) software developed at Ames Research Center uses artificial intelligence and data mining techniques to build system-monitoring knowledge bases from archived or simulated sensor data. This information is then used to detect unusual or anomalous behavior that may indicate an impending system failure. Currently helping analyze data from systems that help fly and maintain the space shuttle and the International Space Station (ISS), the IMS has also been employed by data classes are then used to build a monitoring knowledge base. In real time, IMS performs monitoring functions: determining and displaying the degree of deviation from nominal performance. IMS trend analyses can detect conditions that may indicate a failure or required system maintenance. The development of IMS was motivated by the difficulty of producing detailed diagnostic models of some system components due to complexity or unavailability of design information. Successful applications have ranged from real-time monitoring of aircraft engine and control systems to anomaly detection in space shuttle and ISS data. IMS was used on shuttle missions STS-121, STS-115, and STS-116 to search the Wing Leading Edge Impact Detection System (WLEIDS) data for signs of possible damaging impacts during launch. It independently verified findings of the WLEIDS Mission Evaluation Room (MER) analysts and indicated additional points of interest that were subsequently investigated by the MER team. In support of the Exploration Systems Mission Directorate, IMS is being deployed as an anomaly detection tool on ISS mission control consoles in the Johnson Space Center Mission Operations Directorate. IMS has been trained to detect faults in the ISS Control Moment Gyroscope (CMG) systems. In laboratory tests, it has already detected several minor anomalies in real-time CMG data. When tested on archived data, IMS was able to detect precursors of the CMG1 failure nearly 15 hours in advance of the actual failure event. In the Aeronautics Research Mission Directorate, IMS successfully performed real-time engine health analysis. IMS was able to detect simulated failures and actual engine anomalies in an F/A-18 aircraft during the course of 25 test flights. IMS is also being used in colla

Source record↗

Real-Time Evolution and Deployment of Neuromorphic Computing at The Edge

Extremely low power neuromorphic systems are well-suited for deployment to the edge for many applications. In many use cases of neuromorphic computing for control, a spiking neural network is trained off-line using a simulation and then deployed to a neuromorphic system at the edge, where it will operate without ongoing training or learning. However, it may be desirable to continue training or learning at the edge to refine or adapt to the real-world system. In this work, we propose an approach for performing real-time evolutionary optimization for spiking neural networks for neuromorphic deployment at the edge. In particular, we propose a combination of simulation and real-world evaluations, along with feedback from the real-world environment, to train spiking neural networks for continuous deployment to the edge. We show that the real-time evolution at the edge approach achieves comparable performance to an evolution approach that requires constant evaluation in the realworld environment.

Schuman, Catherine↗

Pre-Mission Input Requirements to Enable Successful Sample Collection by a Remote Field/EVA Team

This paper is intended to evaluate the sample collection process with respect to sample characterization and decision making. In some cases, it may be sufficient to know whether a given outcrop or hand sample is the same as or different from previous sampling localities or samples. In other cases, it may be important to have more in-depth characterization of the sample, such as basic composition, mineralogy, and petrology, in order to effectively identify the best sample. Contextual field observations, in situ/handheld analysis, and backroom evaluation may all play a role in understanding field lithologies and their importance for return. For example, whether a rock is a breccia or a clast-laden impact melt may be difficult based on a single sample, but becomes clear as exploration of a field site puts it into context. The FINESSE (Field Investigations to Enable Solar System Science and Exploration) team is a new activity focused on a science and exploration field based research program aimed at generating strategic knowledge in preparation for the human and robotic exploration of the Moon, near-Earth asteroids (NEAs) and Phobos and Deimos. We used the FINESSE field excursion to the West Clearwater Lake Impact structure (WCIS) as an opportunity to test factors related to sampling decisions. In contract to other technology-driven NASA analog studies, The FINESSE WCIS activity is science-focused, and moreover, is sampling-focused, with the explicit intent to return the best samples for geochronology studies in the laboratory. This specific objective effectively reduces the number of variables in the goals of the field test and enables a more controlled investigation of the role of the crewmember in selecting samples. We formulated one hypothesis to test: that providing details regarding the analytical fate of the samples (e.g. geochronology, XRF/XRD, etc.) to the crew prior to their traverse will result in samples that are more likely to meet specific analytical objectives than samples collected in the absence of this premission information. We conducted three tests of this hypothesis. Our investigation was designed to document processes, tools and procedures for crew sampling of planetary targets. This is not meant to be a blind, controlled test of crew efficacy, but rather an effort to recognize the relevant variables that enter into sampling protocol and to develop recommendations for crew and backroom training in future endeavors. Methods: One of the primary FINESSE field deployment objectives was to collect impact melt rocks and impact melt-bearing breccias from a number of locations around the WCIS structure to enable high precision geochronology of the crater to be performed [1]. We conducted three tests at WCIS after two full days of team participation in field site activities, including using remote sensing data and geologic maps, hiking overland to become familiar with the terrain, and examining previously-collected samples from other islands. In addition, the team members shared their projects and techniques with the entire team. We chose our "crew members" as volunteers from the team, all of whom had had moderate training in geologic fieldwork and became familiar with the general field setting. The first two tests were short, focused tests of our hypothesis. Test A was to obtain hydrothermal vugs; Test B was to obtain impact melt and intrusive rock as well as the contact between the two to check for contact metamorphism and age differences. In both cases, the test director had prior knowledge of the site geology and had developed a study-specific objective for sampling prior to deployment. Prior to the field deployment, the crewmember was briefed on the sampling objective and the laboratory techniques that would be used on the samples. At the field sites (Fig. 2), the crewmember was given 30 minutes to survey a small section of outcrop (10-15 m) and acquire a suite of three samples. The crewmember talked through his process and the test director kept track of the timeline in verbal cues to the crewmember. At the conclusion, the team member conducting the scientific study appraised the samples and train of thought. Test C was a 90-minute EVA simulation using two crewmembers working out of line-of-sight in communication with a science backroom. The science objectives were determined by the science backroom team in advance using a Gigapan image of the outcrop (Fig. 1). The science team formulated hypotheses for the outcrop units and created sampling objectives for impact-melt lithologies; the science team turned these into a science plan, which they communicated to the crew in camp prior to crew deployment. As part of the science plan, the science team also discussed their sample needs in depth with the crewmembers, including laboratory methods, objectives, and samples sizes needed. During the deployment, the two crewmembers relayed real-time information to the science backroom by radio with no time delay. Both the crew and science team re-evaluated their hypotheses and science plans in real-time. Discussion: Upon evaluation, we found that the focused tests (Tests A and B) were successful in meeting their scientific objectives. The crewmember used their knowledge of how the samples were to be used in further study (technique, sample size, and scientific need) to focus on the sampling task. The crewmember was comfortable spending minimal time describing and mapping the outcrop. The crewmember used all available time to get a good sample. The larger test was unsuccessful in meeting the sampling objectives. When the crewmembers began describing the lithologies, it was quickly apparent that the lithologies were not as the backroom expected and had communicated to the crew. When the outcrop wasn't as expected, the crew members instinctively switched to field characterization mode, taking significant time to characterize and map the outcrop. One crew member admitted that he "kind of lost track" of the sampling strategy as he focused on the basic outcrop characterization. This is the logical first step in a field geology campaign, that a significant amount of time must be spent by the crew and backroom to understand the outcrop and its significance. Basic field characterization of an outcrop is a focused activity that takes significant time and training [2, 3]. Sampling of representational lithologies can be added to this activity for little cost [4]. However, we have shown that identification of unusual or specific samples for laboratory study also takes significant time and knowledge. We suggest that sampling of this type be considered a separate activity from field characterization, and that crewmembers be trained in sampling needs for different kinds of studies (representative lithologies vs. specialized samples) to acquire a mindset for sampling similar to field mapping. Sampling activities should be given a significant amount of specifically allocated time in scheduling EVA activities; and in the better case, that sampling be done as a second activity to a previously studied outcrop where both crew and backroom are comfortable with its context and characteristics. Our hypothesis posited that crewmember knowledge of how the samples would be used upon return would aid them in choosing relevant samples. Our testing bore this hypothesis out to some extent. We therefore recommend that crewmember training should include exposure to the laboratory techniques and analyses that will be used on the samples to foster this knowledge. There is also the potential for increasing crewmember contextual knowledge real-time in the field through the introduction of in situ geochemical technologies such as field portable XRF. The presence of field portable geochemical technology could enable the astronauts to interrogate the samples for K abundance real-time, ensuring they could collect valuable and dateable samples [5]. Though simulations such as these can teach us a fair bit about decision making processes and timeline building, one EVA participant noted that when he wasn't collecting "real" samples, he wasn't at his best. This effect suggests that higher-fidelity studies involving truly remote participants conducting actual scientific studies merit further attention to capture lessons for application to future crew situations.

sample collection↗

Advanced manned space flight simulation and training: An investigation of simulation host computer system concepts

The findings of a preliminary investigation by Southwest Research Institute (SwRI) in simulation host computer concepts is presented. It is designed to aid NASA in evaluating simulation technologies for use in spaceflight training. The focus of the investigation is on the next generation of space simulation systems that will be utilized in training personnel for Space Station Freedom operations. SwRI concludes that NASA should pursue a distributed simulation host computer system architecture for the Space Station Training Facility (SSTF) rather than a centralized mainframe based arrangement. A distributed system offers many advantages and is seen by SwRI as the only architecture that will allow NASA to achieve established functional goals and operational objectives over the life of the Space Station Freedom program. Several distributed, parallel computing systems are available today that offer real-time capabilities for time critical, man-in-the-loop simulation. These systems are flexible in terms of connectivity and configurability, and are easily scaled to meet increasing demands for more computing power.

Montag, Bruce C.↗

Examining Passenger Flow Choke Points at Airports Using Discrete Event Simulation

The movement of passengers through an airport quickly, safely, and efficiently is the main function of the various checkpoints (check-in, security. etc) found in airports. Human error combined with other breakdowns in the complex system of the airport can disrupt passenger flow through the airport leading to lengthy waiting times, missing luggage and missed flights. In this paper we present a model of passenger flow through an airport using discrete event simulation that will provide a closer look into the possible reasons for breakdowns and their implications for passenger flow. The simulation is based on data collected at Norfolk International Airport (ORF). The primary goal of this simulation is to present ways to optimize the work force to keep passenger flow smooth even during peak travel times and for emergency preparedness at ORF in case of adverse events. In this simulation we ran three different scenarios: real world, increased check-in stations, and multiple waiting lines. Increased check-in stations increased waiting time and instantaneous utilization. while the multiple waiting lines decreased both the waiting time and instantaneous utilization. This simulation was able to show how different changes affected the passenger flow through the airport.

Brown, Jeremy R.↗

Chapter 4: Physically informed deep learning networks for simulating microstructure evolution of 3D polycrystals

As discussed in the previous chapter, high energy diffraction microscopy (HEDM) is used to study the micromechanical evolution of a material during in situ loading. HEDM experiments have been used to verify crystal plasticity (CP) simulations [119, 91, 90, 120], for experimental planning, material design, and to further analyze experimental results. However, Fast Fourier transform-based CP (CP-FFT) or finite element-based CP (CP-FE) methods are often too slow to be used in real-time during an experiment. CP-FFT is faster than CP-FE simulations due to the absence of meshing, but can still take hours to simulate the response of a single volume depending on the size and number of strain steps [127]. Reducing computation time would create a larger exploration space in planning and design, and enable faster analysis of experimental results and real-time feedback during an experiment. This research expands upon previous works to develop a workflow for predicting the full-field evolution of a 3D polycrystal. The workflow is simplified from previous works to predict only orientation and elastic strain tensors (from which stress tensors are calculated). The network is physically informed through loss functions and network architecture for a more robust model. The orientation predictions are informed about the cubic crystal symmetry of the material by incorporating disorientation and misorientation information into the network architecture and loss. The Von Mises stress is used to enforce the correct stress-strain trends in the strain tensor predictions. Additional total strain steps from the elastic and elastoplastic region are included to better capture the stress-strain evolution at smaller total strain steps. Material and hardening parameters are additional inputs into the networks to further inform the network and to study the network’s ability to predict different materials other than those used for training.

36 MATERIALS SCIENCE↗

Optimal Traffic Signal Control Using Priority Metric Based on Real-Time Measured Traffic Information

Optimizing traffic control systems at traffic intersections can reduce network-wide fuel consumption as well as improve traffic flow. While traffic signals have conventionally been controlled based on predetermined schedules, various adaptive control systems have been developed recently using advanced sensors such as cameras, radars, and LiDARs. By utilizing rich traffic information enabled by the advanced sensors, more efficient or optimal traffic signal control is possible in response to varying traffic conditions. This paper proposes an optimal traffic signal control method to minimize network-wide fuel consumption utilizing real-time traffic information provided by advanced sensors. This new method employs a priority metric calculated by a weighted sum of various factors, including the total number of vehicles, total vehicle speed, vehicle waiting time, and road preference. Genetic Algorithm (GA) is used as a global optimization method to determine the optimal weights in the priority metric. In order to evaluate the effectiveness of the proposed method, a traffic simulation model is developed in a high-fidelity traffic simulation environment called SUMO, based on a real-world traffic network. The traffic flow within this model is simulated using actual measured traffic data from the traffic network, enabling a comprehensive assessment of the novel optimal traffic signal control method in realistic conditions. The simulation results show that the proposed priority metric-based real-time traffic signal control algorithm can significantly reduce network-wide fuel consumption compared to the conventional fixed-time control and coordinated actuated control methods that are currently used in the modeled network. Additionally, incorporating truck priority in the priority metric leads to further improvements in fuel consumption reduction.

47 OTHER INSTRUMENTATION↗

AutonomieAI: An efficient and deployable vehicle energy consumption estimation toolkit

Here, this paper presents AutonomieAI, a novel toolkit designed for efficient energy estimation of vehicles across diverse trip scenarios, routes, and drive cycles, applicable to a broad range of vehicle powertrain technologies. It leverages state-of-the-art Machine Learning techniques to deliver real-time energy prediction of vehicles, enabling co-simulation with transportation level system tools and opening doors for large-scale optimization at city, network or national level. Benchmark results show that AutonomieAI achieves high accuracy, with an average percentage error below 2% for most powertrain types, and computational efficiency capable of processing over 10,000 trips per second. Applications of AutonomieAI have potential to offer the flexibility to assist in solving eco-routing problems, optimize for vehicle and powertrain selection, study charging decision behavior, and optimize for charging station placement. AutonomieAI is the result of large neural network based model architectures, trained on very large and unique high fidelity vehicle simulation data. It is lightweight, deployable, efficient and has accuracy comparable to specialized and complex physics based simulation softwares.

Autonomie↗

Solvated Nuclear–Electronic Orbital Structure and Dynamics

Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach inherently accounts for nuclear quantum effects within quantum chemistry calculations, and it has recently been extended to directly simulate nonadiabatic processes with the development of real-time NEO methods. These processes can also be significantly dependent on the surrounding chemical environment, however, and capturing the effects of the environment is often necessary for analyzing experimentally relevant systems. This work couples the NEO density functional theory and real-time time-dependent density functional theory approaches with solvation through the polarizable continuum model. Here, the effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum Time Dynamics Mediated by the Yang–Baxter Equation and Artificial Neural Networks

Quantum computing shows great potential, but errors pose a significant challenge. This study explores new strategies for mitigating quantum errors using artificial neural networks (ANNs) and the Yang–Baxter equation (YBE). Unlike traditional error mitigation methods, which are computationally intensive, we investigate artificial error mitigation. We developed a novel method that combines ANNs for noise mitigation combined with the YBE to generate noisy data. This approach effectively reduces noise in quantum simulations, enhancing the accuracy of the results. The YBE rigorously preserves quantum correlations and symmetries in spin chain simulations in certain classes of integrable lattice models, enabling effective compression of quantum circuits while retaining linear scalability with the number of qubits. This compression facilitates both full and partial implementations, allowing the generation of noisy quantum data on hardware alongside noiseless simulations using classical platforms. By introducing controlled noise through the YBE, we enhance the data set for error mitigation. We train an ANN model on partial data from quantum simulations, demonstrating its effectiveness in mitigating errors in time-evolving quantum states, providing a scalable framework to enhance quantum computation fidelity, particularly in noisy intermediate-scale quantum (NISQ) systems. We demonstrate the efficacy of this approach by performing quantum time dynamics simulations using the Heisenberg XY Hamiltonian on real quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In situ tumor model for longitudinal in silico imaging trials

Abstract Objective.In this article, we introduce a computational model for simulating the growth of breast cancer lesions accounting for the stiffness of surrounding anatomical structures.Approach.In our model, ligaments are classified as the most rigid structures while the softer parts of the breast are occupied by fat and glandular tissues As a result of these variations in tissue elasticity, the rapidly proliferating tumor cells are met with differential resistance. It is found that these cells are likely to circumvent stiffer terrains such as ligaments, instead electing to proliferate preferentially within the more yielding confines of the breast’s soft topography. By manipulating the interstitial tumor pressure in direct proportion to the elastic constants of the tissues surrounding the tumor, this model thus creates the potential for realizing a database of unique lesion morphology sculpted by the distinctive topography of each local anatomical infrastructure. We modeled the growth of simulated lesions within volumes extracted from fatty breast models, developed by Graffet alwith a resolution of 50μm generated with the open-source and readily available Virtual Imaging Clinical Trials for Regulatory Evaluation (VICTRE) imaging pipeline. To visualize and validate the realism of the lesion models, we leveraged the imaging component of the VICTRE pipeline, which replicates the siemens mammomat inspiration mammography system in a digital format. This system was instrumental in generating digital mammogram (DM) images for each breast model containing the simulated lesions.Results.By utilizing the DM images, we were able to effectively illustrate the imaging characteristics of the lesions as they integrated with the anatomical backgrounds. Our research also involved a reader study that compared 25 simulated DM regions of interest (ROIs) with inserted lesions from our models with DM ROIs from the DDSM dataset containing real manifestations of breast cancer. In general the simulation time for the lesions was approximately 2.5 hours, but it varied depending on the lesion’s local environment.Significance.The lesion growth model will facilitate and enhance longitudinal in silico trials investigating the progression of breast cancer.

Engineering↗