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

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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Properties of the Water Column and Bottom Derived from AVIRIS Data

Using AVIRIS data as an example, we show in this study that the optical properties of the water column and bottom of a large, shallow area can be adequately retrieved using a model-driven optimization technique. The simultaneously derived properties include bottom depth, bottom albedo, and water absorption and backscattering coefficients, which in turn could be used to derive concentrations of chlorophyll, dissolved organic matter, and suspended sediments. The derived bottom depths were compared with a bathymetry chart and a boat survey and were found to agree very well. Also, the derived bottom-albedo image shows clear spatial patterns, with end members consistent with sand and seagrass. The image of absorption and backscattering coefficients indicates that the water is quite horizontally mixed. These results suggest that the model and approach used work very well for the retrieval of sub-surface properties of shallow-water environments even for rather turbid environments like Tampa Bay, Florida.

Lee, Zhong-Ping↗
DOE OSTI2026

Data-Driven Modeling and Control of Systems with Plasma-Surface Interactions (Final Technical Report)

This final technical report summarizes the activities and accomplishments in the period from February 2023 thru January 2026. The objective of the proposed research is to investigate the physical mechanisms and processes underlying the formation of structures and patterns in systems with plasma-surface interactions. In the past decades, there have been extensive studies on the interaction of glow discharges, dielectric barrier discharges, and arc discharges with confining or intervening surfaces. The advancement of the understanding of these phenomena is not only of fundamental scientific interest and relevance to the knowledge of the plasma state, but also with profound implications in various technological applications. The research will integrate theoretical, computational, and experimental work within an innovative framework of data assimilation, i.e., optimally combining model predictions with measurements. The scientific merit of this research has three aspects. Firstly, it extends the studies of plasma-surface interactions to systems with insulator surfaces and multi-layer systems, while existing studies are predominantly on electrode surfaces. Secondly, it expects to develop a novel data-driven modeling approach based on data assimilation to enhance the predictive and control capabilities, which could make transformative contributions to basic plasma research. Thirdly, it will shed new light on outstanding problems related to formation of patterns interfacing plasmas. This project also aims to launch an education and outreach initiative at Texas A&M University-Kingsville, a non-R1, minority-serving institution in South Texas. The initiative is structured as a four-tier pyramid. Tier one will be a webinar series for culture and capacity building to inform broader audience in the region about the research fields of plasma science and engineering. Tier two will be the creation and offering of an upper-level undergraduate course on introductory plasma physics, which will help with the recruitment for the upper tiers. On tier three, we will engage and mentor senior design students to conduct work toward the research goal of this project. There will also be a certificate program on general plasma science for undergrad and graduate students, part of which will be lab training at Princeton University. Tier four will be the supervision and mentoring of Ph.D. students. Therefore, this project will systematically expand the talent pipeline, broaden participation from communities historically and geographically underrepresented in DOE SC research portfolio, significantly improve the research and education capacity at the PI’s institution, and contribute to developing a diverse workforce in plasma science and engineering.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Modeling and analyzing parasitic parameters in high frequency converters

This research focuses on electromagnetic interference (EMI) / electromagnetic compatibility (EMC) design and analysis in power electronics systems. To limit the EMI under the standards, different methods and strategies are investigated. Parasitic parameters of high frequency (HF) transformer are analyzed using a novel analytical method, finite element method (FEM), and experimental measurements for different structures and windings arrangements. Also, the magnetic field, electric field, electric displacement, and electric potential distribution are simulated and analyzed. Moreover, a high voltage system is considered and analyzed to improve the EMC. The EMI propagation paths are analyzed. The EMI noise level of the system is obtained and compared to the IEC61800-3 standard. To improve the EMC, the parasitic parameters of the transformer, as the main path of EMI circulation, are analyzed and optimized to block the propagation. Furthermore, the geometry structure of the HF transformer is optimized to lower the parasitics in the system. Three pareto-optimal techniques are investigated for the optimization. The models and results are verified by 3D-FEM and experimental results for several given scenarios. Furthermore, the EMC modeling and conducted EMI analysis are developed for a system including an AC-DC-DC power supply (rectifier and dual active bridge (DAB) converter). Moreover, the common mode (CM) EMI noise propagation through the system is discussed and the noise sources and effect of components on the noise are analyzed. Additionally, the CM impedance of different parts of the system and the noise levels are discussed. Finally, EMI attenuation techniques were applied to the system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Co-training of multiple neural networks for simultaneous optimization and training of physics-informed neural networks for composite curing

This paper introduces a Physics-Informed Neural Network (PINN) technique that co-trains neural networks (NNs) that represent each function in a system of equations to simultaneously solve equations representing an out-of-autoclave (OOA) cure process while conducting optimization in adherence to process requirements. Specifically, this co-training approach benefits from using NNs to represent OOA inputs (air temperature profile) and outputs (part and tool temperature profiles and degree of cure). Production requirements can then be levied on the inputs, such as maximum air temperature and minimum cure cycle, and simultaneously on the outputs, such as degree of cure, maximum part temperature, and part temperature rate limits. The technique is validated with finite element (FE) simulations and physical experiments for curing a Toray T830H-6 K/3900-2D composite panel. Furthermore, this novel approach efficiently models and optimizes the OOA cure process.

Composite curing↗
DOE OSTI2025

Unrolled Video Super-Resolution Network with Autoregressive Prior for the Case of Known Motion

Real-time detection and classification of distant objects is necessary for many national security applications. However, when objects are far from the sensor, they occupy only a small number of pixels in the captured video, limiting the amount of visual detail available for recognition. State-of-the-art classification methods typically rely on high-resolution (HR) video streams to capture characteristic object features, but obtaining such detail is challenging for distant objects that occupy only a few pixels. This motivates the development of video super-resolution (VSR) methods that enhance object classification by recovering fine details from low-pixel representations. Current VSR methods rely either on model-based optimization, which is interpretable but computationally expensive, or on learning-based approaches, which are efficient and high-performing but often lack flexibility and interpretability. In this report, we propose an end-to-end trainable unrolled VSR network, UVSRNet, which super-resolves each frame in a video by exploiting sub-pixel motion between neighboring low-resolution (LR) frames as well as incorporating high-frequency detail from previously super-resolved frames. In particular, by unrolling a plug-and-play (PnP) half-quadratic splitting (HQS) algorithm, we leverage a model-based data-fitting module alongside a learning-based autoregressive prior module. This combination yields a method that maintains the flexibility and interpretability of model-based methods while achieving the performance advantages of learning-based methods.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRSDate not supplied

Time Resolved Visualization of Liquid Jet Interaction With H2-Air Rotating Detonations Using MHz Rate Diesel PLIF

The characterization of the dynamic response of liquid jets to transient detonation wave passage is critical for optimization and modeling of liquid fueled rotating detonation combustors. In this work, a rotating detonation combustor (RDC) is operated on hydrogen and air to sustain stable detonation waves that acts as a detonation driver and interact in a one-way coupled manner with a single liquid fuel jet that propagates into the combustion chamber with cycle periods of ~ 250 μs. Diesel is utilized as a realistic fuel surrogate with higher aromatic compounds to enable fluorescence excitation, using the 355 nm thirdharmonic output of a burst-mode Nd:YAG laser, imaged at rates up to 1 MHz. By optimizing the technique to accommodate orders of magnitude variations in the fuel density throughout the injection process, the PLIF data enable quantitative measurements including the refill time, the relative recovery between liquid and gaseous jets and jet trajectory across various momentum flux ratio. As the passage of the detonation wave imparts significant changes in the momentum flux ratio, the qualitative liquid break-up process and spatial distribution varies significantly in time. As the injection system recovers ~ 70% of the cycle period and return to a quasi-steady position and allow comparisons with theoretical jet trajectories. These data, enabled by ultra-high-speed PLIF imaging, represent some of the first detailed measurements for quantifying the dynamic response and recovery of liquid jets exposed to periodic detonations in an operating RDC.

Propulsion↗
NASA NTRSDate not supplied

Time Resolved Visualization of A Liquid Jet in an RDE Using MHz Rate Diesel PLIF

The characterization of the dynamic response of liquid jets to transient detonation wave passage is critical for optimization and modeling of liquid fueled rotating detonation combustors. In this work, a rotating detonation combustor (RDC) is operated on hydrogen and air to sustain stable detonation waves that acts as a detonation driver and interact in a one-way coupled manner with a single liquid fuel jet that propagates into the combustion chamber with cycle periods of ~ 250 μs. Diesel is utilized as a realistic fuel surrogate with higher aromatic compounds to enable fluorescence excitation, using the 355 nm third harmonic output of a burst-mode Nd:YAG laser, imaged at rates up to 1 MHz. By optimizing the technique to accommodate orders of magnitude variations in the fuel density throughout the injection process, the PLIF data enable quantitative measurements including the refill time, the relative recovery between liquid and gaseous jets and jet trajectory across various momentum flux ratio. As the passage of the detonation wave imparts significant changes in the momentum flux ratio, the qualitative liquid break-up process and spatial distribution varies significantly in time. As the injection system recovers ~ 70% of the cycle period and return to a quasi-steady position and allow comparisons with theoretical jet trajectories. These data, enabled by ultra-high-speed PLIF imaging, represent some of the first detailed measurements for quantifying the dynamic response and recovery of liquid jets exposed to periodic detonations in an operating RDC.

Propulsion↗
DOE OSTI2024

Practical Insights on Applying Simulation-Based Control Methods in Experimental Studies

Advanced nuclear reactors are crucial to the future of energy both in the United States and around the globe. In contrast to the current operating fleet, they are characterized as being deployable in remote locations and able to operate in semi-autonomous or autonomous fashion. This leap forward necessitates a new reactor control paradigm. Because advanced nuclear reactors are still under development in the United States, the creation of new control methods to achieve autonomous operations has been based on systems modeling and simulation. However, an important factor in successfully deploying these new control methods is the ability to seamlessly transition from simulation environments to real-world settings. Control methods tested in both simulation and experimental settings need to be investigated in the context of advanced reactor applications. This work developed a series of simple controllers for Idaho National Laboratory (INL)’s Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor operating in load-following scenarios. These controllers were tested in both simulation and experimental settings, and a comparative performance analysis was performed. The simulation tests leveraged the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND) software developed in a previous stage of the current effort, along with the MARVEL Reactor Excursion and Leak Analysis Program (RELAP5-3D) and Monte Carlo N-Particle (MCNP) models. The experimental tests leveraged the COMMAND software, MARVEL models, and the U.S. Department of Energy Microreactor Program’s Microreactor Automated Control System (MACS). MACS was developed to serve as a control method testbed. It was customized to mirror the MARVEL microreactor, and COMMAND enabled MACS to emulate the physics of MARVEL. The load-following controller was developed using the simulation platform, with efforts to emulate real systems by introducing actuator saturation and noise. These factors were incrementally accounted for in the controller design. After finalizing the controller design, it was implemented with the experimental setup. The experimental conditions tested included an initial test under conditions similar to the final simulation test, and two additional scenarios. The first scenario introduced additional actuator saturation to account for equipment aging over time, which was unknown to the controller. The second scenario introduced sensor delay, a phenomenon anticipated with the use of remote operations or wireless communication in advanced reactors. These tests revealed several notable differences. While the controller performed well in simulation, it exhibited several limitations when transitioning to hardware. The main challenges involved maintaining the steady-state target power, as evidenced by larger error values between the true reactor power and setpoint power, as well as persistent oscillations in controlled reactor power. These issues could lead to unacceptable transient conditions in real reactor testing. Introducing actuator aging and stochastic delays in the experimental setup significantly impacted controller performance, resulting in increased overshoot and undershoot, and exacerbated error and oscillations previously mentioned. These findings underscore the importance of experimental testbeds for testing and validating control methods, as controllers developed using only theory and/or simulation may perform unexpectedly when applied to actual hardware. This research emphasizes the need for an experimental testbed for achieving such validation.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2024

Reductive Analysis with Compiler-Guided Large Language Models for Input-Centric Code Optimizations

Input-centric program optimization aims to optimize code by considering the relations between program inputs and program behaviors. Despite its promise, a long-standing barrier for its adoption is the difficulty of automatically identifying critical features of complex inputs. This paper introduces a novel technique, reductive analysis through compiler-guided Large Language Models (LLMs), to solve the problem through a synergy between compilers and LLMs. It uses a reductive approach to overcome the scalability and other limitations of LLMs in program code analysis. The solution, for the first time, automates the identification of critical input features without heavy instrumentation or profiling, cutting the time needed for input identification by 44× (or 450× for local LLMs), reduced from 9.6 hours to 13 minutes (with remote LLMs) or 77 seconds (with local LLMs) on average, making input characterization possible to be integrated into the workflow of program compilations. Optimizations on those identified input features show similar or even better results than those identified by previous profiling-based methods, leading to optimizations that yield 92.6% accuracy in selecting the appropriate adaptive OpenMP parallelization decisions, and 20-30% performance improvement of serverless computing while reducing resource usage by 50-60%.

Input-Centric Optimization↗
DOE OSTI2025

INTEGRATION OF DATA ANALYTICS WITH SYSTEM HEALTH PROGRAMS

Industry equipment reliability and asset management programs are essential elements that help ensure the safe and economical operation of nuclear power plants. The effectiveness of these programs is addressed in several industry developed and regulatory programs. However, these programs have proven to be labor intensive and expensive. There is an opportunity to significantly enhance the collection, analysis, and use of this information to provide more cost-effective plant operation. Additionally, there is an acute industry need to leverage advanced technology to reduce costs and improve operational effectiveness. The goal of this paper is to provide effective and efficient analytical methods and tools to support risk-informed decisions for the equipment reliability and asset management programs at nuclear power plants. This is accomplished by creating a direct bridge between component health/lifecycle data and decision making (e.g., maintenance scheduling and project prioritization). Here we are supporting typical system engineer decisions regarding maintenance activity scheduling and component ageing management. This is performed in a risk-informed context where herein the term “risk” is broadly constructed to include both plant reliability and economics. This framework combines data analytics tools to analyze equipment reliability data with risk-informed methods designed to support system engineer decisions (e.g., maintenance and replacement schedules, optimal maintenance posture) in a customizable workflow. A challenge is that the structure of this workflow strongly depends on the decision that needs to be made, the type of data available, and the constraints that need to be considered. Current methods are designed to provide specific answers to specific problems; however, these methods might prove to be inadequate even when problem settings slightly change (e.g., different types of requirements, additional dependencies between system reliability and economics). We tackled this challenge by designing framework in a flexible and modular fashion such that the user can assemble and customize his/her own workflow that integrates SSC economic lifecycle models (e.g., maintenance and replacement costs), system reliability models, and optimization methods.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Enabling a Physical Twin for Control Methods Evaluation

Advanced nuclear reactors play an important role in the energy future of the United States and the rest of the world. They are designed and operated based on a different model than that of the current operating fleet, thus enabling deployment in remote locations and allowing for safe semi-autonomous or autonomous operations. Such characteristics require the development of a new reactor control paradigm. A significant factor in the development of control technologies and methods is integration of the various technologies and methods with each other and with hardware (both reactor system hardware and control hardware). A recent workshop on control of advanced reactors identified the lack of a flexible, expandable software/hardware infrastructure to enable such integration as a key gap. A previous phase of the current effort involved developing and demonstrating the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND) platform, which is capable of integrating autonomous-control-enabling technologies and methods, without the constraints imposed by existing software solutions. This platform will enable advanced reactor developers to deploy and test any developed technologies and methods by employing a common framework, and to couple them with their own models and hardware. The present phase of this effort entails using the Microreactor Automated Control System (MACS) platform, which was developed by the U.S. Department of Energy (DOE) Microreactor Program, to serve as a control method testbed. MACS can be used by advanced reactor developers to integrate their control related research activities with any reactor system. For the present effort, MACS was customized to mirror Idaho National Laboratory (INL)’s Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor, and COMMAND was leveraged to enable MACS to emulate the physics of MARVEL, thus positioning MACS as a physical twin of MARVEL.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Research Highlight - Dispatch Optimization, System Design and Cost Benefit Analysis of a Nuclear Reactor with Molten Salt Thermal Storage

We highlight our work from our previous publication titled "Dispatch Optimization, System Design, and Cost Benefit Analysis of a Nuclear Reactor with Molten Salt Thermal Storage" published in MDPI Energies 2022 (doi.org/10.3390/en15103599). Variable renewable energy availability has increased the volatility in energy prices in most markets. Nuclear power plants, with a large ratio of capital to variable costs, have historically operated as base load energy suppliers but the need for more flexible operation is increasing. We simulate the techno-economic performance of a 950 MWt nuclear power plant, based on the Westinghouse lead-cooled fast reactor, coupled with molten salt thermal storage as a method for flexible energy dispatch. We use the System Advisor Model to model the nuclear reactor thermal power input and power cycle operating modes. We combine this robust engineering model with a mixed-integer linear program model for optimized dispatch scheduling. We then simulate the coupled nuclear and thermal storage system under different market scenarios with varying price volatility. We find that the coupled plant outperforms the base plant under markets where energy price peaks fluctuate by a factor of two or more about the mean price. We show that a calculated power purchase agreement price for the plant improves by up to 10% when operating under California energy market conditions. Sensitivity analysis on the thermal storage cost shows that the optimal design remains unchanged even when doubling costs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Creating a Simulation Platform for Research and Development of Advanced Control Methods

Advanced nuclear reactors are essential to meet the changing energy requirements throughout both the United States and the rest of world. In addition to other features, they are designed to enable deployment in remote locations and operate in a fully (or near-fully) autonomous manner, which will require a new control paradigm. To realize autonomously operating reactors, the U.S. Department of Energy’s Nuclear Energy Enabling Technologies Advanced Sensors and Instrumentation (NEET ASI) program conducts research and development into the enabling technologies and methods needed, including digital twins, machine learning, and risk modeling, in addition to various types of control methods. These technologies and methods are the key foundations needed to achieve fully autonomous systems. To develop and evaluate the technologies and methods necessary for achieving autonomous operations, it is critical to identify a software tool capable of integrating all the required elements. In surveying the available solutions, no software platforms were identified that could accomplish what was needed without introducing drawbacks. This challenge was the motivation for the current effort: to develop a software platform that can seamlessly integrate autonomouscontrol-enabling technologies and methods, allowing for accelerated research and development and transfer of ideas. The resulting platform, known as the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND), is Python-based, and leverages open-source tools to provide flexibility and facilitate building upon prior research. It is designed to enable advanced reactor developers to deploy and test advanced control technologies and methods coupled with their own models, solutions, and hardware. Given the substantial undertaking of developing such a platform, the current effort focused on laying down scalable, flexible software foundations and infrastructure, then demonstrating the platform via a use case. These foundations included developing generic modules, which contain the base variable and system blocks (the information and functional building blocks, respectively, that can be used to design a simulation) and the data handling and storage blocks needed to exchange information between the various blocks; as well as enablingtechnology-specific modules. This platform was evaluated via a use case, which was to simulate and control a process for the Microreactor Automated Control System (MACS) test bed. While MACS is not currently directly coupled to any specific microreactor physics, it was initially developed in concert with the Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor, and so the MARVEL physics are used here. As part of this use case, several enabling-technology-specific blocks within COMMAND were integrated, including a proportional integral derivative (PID) control block, a Reactor Excursion and Leak Analysis Program (RELAP5-3D) block, and an anomaly detection block. The COMMAND software platform was successfully demonstrated to achieve the scalability and flexibility objectives of this effort and will be leveraged by the program’s research efforts to advance state of the art control methodologies towards autonomous operations of advanced reactors. As new use cases are created and implemented, it is anticipated that COMMAND will continue to grow and evolve to meet new requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2002

Turbopump Performance Improved by Evolutionary Algorithms

The development of design optimization technology for turbomachinery has been initiated using the multiobjective evolutionary algorithm under NASA's Intelligent Synthesis Environment and Revolutionary Aeropropulsion Concepts programs. As an alternative to the traditional gradient-based methods, evolutionary algorithms (EA's) are emergent design-optimization algorithms modeled after the mechanisms found in natural evolution. EA's search from multiple points, instead of moving from a single point. In addition, they require no derivatives or gradients of the objective function, leading to robustness and simplicity in coupling any evaluation codes. Parallel efficiency also becomes very high by using a simple master-slave concept for function evaluations, since such evaluations often consume the most CPU time, such as computational fluid dynamics. Application of EA's to multiobjective design problems is also straightforward because EA's maintain a population of design candidates in parallel. Because of these advantages, EA's are a unique and attractive approach to real-world design optimization problems.

Oyama, Akira↗
DOE OSTI2025

Landscaper v1

Understanding the inner workings of machine learning models through their loss landscapes offers crucial insights into model properties, optimization dynamics, and generalizability. However, accessing these insights has traditionally required specialized mathematical expertise, limiting broader adoption. Landscaper is an open-source Python package designed to bridge this gap. Landscaper seamlessly integrates a suite of multi-dimensional loss landscape analyses with cutting-edge topological data analysis (TDA) methods. This powerful combination makes both fundamental loss landscape analysis and advanced TDA techniques accessible to the broader scientific ML community, without requiring deep pre-existing mathematical knowledge. Landscaper offers three key functionalities: * Construction: Builds detailed loss landscape representations through versatile low and high-dimensional sampling techniques. * Quantification: Applies advanced metrics, including a novel topological data analysis (TDA) based smoothness metric, enabling new perspectives on model behavior. * Visualization: Offers intuitive tools to visualize and interpret loss landscapes, providing actionable insights beyond traditional performance metrics.

Weber, Gunther [Lawrence Berkeley National Laborat↗
DOE OSTI2020

Model-Free Primal-Dual Methods for Network Optimization with Application to Real-Time Optimal Power Flow

This paper examines the problem of real-time optimization of networked systems and develops online algorithms that steer the system towards the optimal trajectory without explicit knowledge of the system model. The problem is modeled as a dynamic optimization problem with time-varying performance objectives and engineering constraints. The design of the algorithms leverages the online zero-order primal-dual projected-gradient method. In particular, the primal step that involves the gradient of the objective function (and hence requires a networked systems model) is replaced by its zero-order approximation with two function evaluations using a deterministic perturbation signal. The evaluations are performed using the measurements of the system output, hence giving rise to a feedback interconnection, with the optimization algorithm serving as a feedback controller. The paper provides some insights on the stability and tracking properties of this interconnection. Finally, the paper applies this methodology to a real-time optimal power flow problem in power systems, and shows its efficacy on the IEEE 37-node distribution test feeder for reference power tracking and voltage regulation.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Genome-Scale Metabolic Model of Caldicellulosiruptor bescii Reveals Optimal Metabolic Engineering Strategies for Bio-based Chemical Production

The extremely thermophilic cellulolytic bacterium, Caldicellulosiruptor bescii , degrades plant biomass at high temperatures without any pretreatments and can serve as a strategic platform for industrial applications. The metabolic engineering of C. bescii , however, faces potential bottlenecks in bio-based chemical productions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories

Inelastic neutron scattering (INS) is a widely used technique to study atomic and molecular vibrations. With the increasing complexity of materials and thus the INS spectra, being able to simulate the spectra from various atomistic models becomes an essential step and also a major bottleneck for INS data analysis. The conventional approach using density functional theory and lattice dynamics often falls short when the materials of interest are complex (e.g., defective, disordered, heterogeneous, amorphous, large-scale), for which molecular dynamics driven by an interatomic force field is a more common approach. In this paper, we demonstrate a method to directly convert molecular dynamics trajectories into simulated INS spectra, including not only fundamental but also higher order excitations. In this work, the results are compared with data collected on various representative samples from different neutron spectrometers. This development will open great opportunities by providing the key tool to perform in-depth analysis of INS data and to validate and optimize computer models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗