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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water

We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long-range Coulomb interactions and for a well-chosen reference system with short-range intermolecular interactions. Analyzing results using concepts from Local Molecular Field (LMF) theory and the recently proposed AI-based analysis tool “State predictive information bottleneck” (SPIB), we show that the system with short-range interactions can accurately reproduce the transition rate for the dissociation process, the dynamics for moving between the underlying metastable states, and the transition state ensemble. Contributions from long-range interactions can be largely neglected for these processes because long-range forces from the direct interionic Coulomb interactions are almost completely canceled (>90%) by those from solvent interactions over the length scale where the transition takes place. Thus, for this important monovalent ion-pair system, short-range forces alone are able to capture detailed consequences of the collective solvent motion, allowing the use of physically suggestive and computationally efficient short-range models for the dissociation event. Here, we believe that the framework here should be applicable to disentangling mechanisms for more complex processes such as multivalent ion disassociation, where previous work has suggested that long-range contributions may be more important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys

Molecular dynamics simulations are conducted to study the effects of alloying elements on the primary damage behaviors in three Fe-based ferritic alloy systems: (1) a Fe-Cr system in which the heat of mixing changes its sign with the Cr concentration; (2) a Fe-Cu system that has a positive heat of mixing; and (3) an ideal but artificial Fe-Cr system that has a zero heat of mixing, which is used as a reference system to investigate solute interstitial formation based on probability. It is found that in these alloys, the solute type and concentration do not have a significant effect on the total number of surviving Frenkel pairs. However, the fraction of solute interstitials has distinct behaviors. In Fe-Cr, the Cr interstitial fraction is much higher than the Cr solute concentration and the Cr interstitial production efficiency decreases with the increasing Cr concentration. By contrast, in Fe-Cu, Cu interstitials are barely produced. In the ideal alloy, the solute interstitial fraction is close to the solute concentration. The defect formation energies in both dilute and concentrated alloys, interstitial binding energies, liquid diffusivities of Fe and solute atoms, and heat of mixing have been calculated for both Fe-Cr and Fe-Cu alloys. Among them, we find that the relative thermodynamic stability between Fe self-interstitials and solute interstitials plays the most important role in the solute interstitial production behaviors. The decrease of Cr interstitial production efficiency with increasing Cr concentration can be explained by the probability distribution functions of solute interstitial formation energy in concentrated alloys.

Zhang, Yaxuan↗
DOE OSTI2017

Cyber Security Concerns for Sharing Distributed Antenna Systems

Wireless access to data is a challenge for environments with poor radio frequency coverage such as nuclear power plants. An 802.11 Wi-Fi data network is often not a cost-effective solution not a cost-effective solution due to the requirement for extensive antenna outlays in large nuclear facilities and poor signal penetration due to thick concrete walls. Combining commercial Long-Term Evolution (LTE) with an existing distributed antenna system’s (DAS) resources and infrastructure is an attractive solution due to and lower cost of implementation and likely coverage increases. A 2017 technical report by EPRI has demonstrated that multiple systems such as Land Mobile Radio (LMR) and LTE can be operated using the same DAS and by sharing the leaky coaxial cabling and indoor antenna systems (Reference 1). Since the radio frequency (RF) bands used by the two wireless systems are specified to be non-overlapping, it is believed that the systems are isolated from each other. No extensive analysis has been conducted to determine whether RF signals from one system sharing antennas and coaxial cable can influence another. This paper investigates the assumption of isolation between the two wireless systems and provides recommendations for future needed work to identify specific vulnerabilities and potential mitigations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Lessons learned from the design and operation of a small-scale cross-flow tidal turbine

In 2023, a first-generation prototype of a small-scale marine current turbine was operated in Sequim Bay, Washington (USA) for 141 days. The system, referred to as the Turbine Lander, was the product of a laboratory-to-field effort to develop a system that enables enhanced ocean sensing or vehicle recharge in remote, energetic settings. The turbine consists of a vertical-axis, cantilevered rotor (1.19 m x 0.85 m) with four foils installed on a gravity foundation. A broader range of constraints including the deployment strategy, site characteristics, and estimated loads, drove the system’s design. This work presents the design, characterization, operation, and post-recovery engineering assessment of the Turbine Lander. Pre-deployment characterization efforts yielded a peak power coefficient of approximately 0.3 for the rotor, although system losses resulted in much lower water-to-wire efficiencies under most operating conditions. The results demonstrate the importance of co-design among key components of the powertrain and control systems to achieve acceptable system efficiency across operating conditions.

Co-design↗
DOE OSTI2023

Convergence Rate of Model Reference Adaptive Control with Application to Building HVAC Systems

Model reference adaptive control (MRAC) has been studied for decades and successfully applied in multiple areas, including heating, ventilation, and air conditioning (HVAC) systems for buildings. MRAC is efficient in capturing the time-varying characteristics of buildings' indoor temperatures and outdoor weather environments. In this paper, the rate of convergence of MRAC is investigated, where a direct adaptive control with temperature set point reference tracking is used to regulate the indoor temperatures for buildings. Numerical results show that by controlling the HVAC systems of residential buildings using MRAC, the indoor temperatures converge Q-sublinearly to the desired temperature set points. In addition, the rate of convergence for MRAC is compared with a baseline adaptive model-free control method.

Wu, Tumin↗
DOE OSTI2018

Advanced trust region optimization strategies for glass box / black box models

We present an improved trust region filter (TRF) method for optimization of combined glass box/black box systems. Glass box systems refer to models that are easily expressed in an algebraic modeling language, providing cheap and accurate derivative information. By contrast, black box systems may be computationally expensive and derivatives are unavailable. The TRF method, as first introduced in our previous work (Eason and Biegler, AIChE J . 2016; 62:3124–3136), is able to handle hybrid systems containing both glass and black box components, which can frequently arise in chemical engineering, for example, when a multiphase reactor model is included in a flow sheet optimization problem. We discuss several recent modifications in the algorithm such as the sampling region, which maintains the algorithm's global convergence properties without requiring the trust region to shrink to zero in the limit. To benchmark the development of this optimization method, a test set of problems is generated based on modified problems from the CUTEr and COPS sets. The modified algorithm demonstrates improved performance using the test problem set. Finally, the algorithm is implemented within the Pyomo environment and demonstrated on a rigorous process optimization case study for carbon capture. © 2018 American Institute of Chemical Engineers AIChE J , 64: 3934–3943, 2018

Eason, John P.↗
DOE OSTI2018

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

In this paper, we describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. Finally, the driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al 3 Sm are also calculated.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Local-order metric for condensed-phase environments

Here we introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that neighborhood and the corresponding distribution in a suitable reference system. The LOM takes a value tending to zero for completely disordered environments and tending to one for environments that perfectly match the reference. The site-averaged LOM and its standard deviation define two scalar order parameters, S and δS, that characterize with excellent resolution crystals, liquids, and amorphous materials. We show with molecular dynamics simulations that S, δS, and the LOM provide very insightful information in the study of structural transformations, such as those occurring when ice spontaneously nucleates from supercooled water or when a supercooled water sample becomes amorphous upon progressive cooling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Additive Manufacture of Multi-Functional, Large-Scale Components

The poster summarizes the main results for a LDRD focused on developing a arc-based additive manufacturing (AM) system capable of fabricating large components with a composition gradient otherwise known as functionally graded materials (FGMs). FGMs are capable of addressing local extreme conditions in an optimal and cost-effective manner. The AM system (referred to as multi-Wire Arc Additive Manufacturing or m-WAAM) consisted of modifying a standard automated gas tungsten arc welding system to deliver multiple welding wires to the weld pool at controlled rates to deposit desired alloy compositions at critical locations. Numerous shapes and composition gradients were fabricated with the system and the effect of various deposition parameters on the nature of the composition profile were evaluated. Additionally, heat treatment of the FGM was performed to develop graded microstructures which should enhance dynamic impact performance of inexpensive steels. The project highlights the potential of m-WAAM to efficiently fabricate FGMs. However, this project only explored the science behind the technique and additional development work will be required to develop a fully-functional system that can build more complex components.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Filtering adaptive output feedback control for multivariable nonlinear systems with mismatched uncertainties and unmodeled dynamics

This article synthesizes a filtering adaptive output feedback controller for multivariable nonlinear systems with mismatched uncertainties and unmodeled dynamics. The multivariable nonlinear systems under consideration have both matched and mismatched uncertainties, which satisfy the semiglobal Lipschitz condition. The unmodeled dynamics are bounded-input bounded-output stable. By adopting an estimation/cancellation strategy, a piecewise constant adaptive law drives the estimation error to zero at every time instant, which yields the adaptive parameters; a disturbance rejection control law is designed to compensate the nonlinear uncertainties within the bandwidth of low-pass filters. The matched uncertainties are cancelled directly by adopting their opposite in the control signal, while a dynamic inversion of the system is required to eliminate the effect of the mismatched uncertainties on the output. A feedforward control law is designed to track a given command. Since the virtual reference system defines the best performance that can be achieved by the closed-loop system, the uniform performance bounds are derived for the states and control signals via comparison. Both numerical and practical examples are provided to illustrate the effectiveness of the proposed filtering adaptive output feedback control architecture, comparisons with the model reference adaptive control demonstrates the superiority of the proposed control method.

filtering adaptive control, mismatched uncertainit↗
DOE OSTI2019

First-Principles Approach to the Conductance of Covalently Bound Molecular Junctions

In this study, we develop a first-principles approach for accurate conductance calculations of covalently bound molecular junctions. Our approach extends the DFT+$Σ$ method, an approximate GW -based self-energy correction scheme acting on a tractable molecular subspace (based on a gas-phase reference of the same dimension) that corrects level alignment in the junction relative to density functional theory (DFT). We introduce a new extended gas-phase reference system, consisting of the molecule and several lead atoms, whose frontier orbitals maximally project onto the conducting orbitals of the junction. With this choice of reference, our self-energy correction to the Kohn–Sham Hamiltonian takes into account mixing of the gas-phase reference orbitals upon the formation of the junction. We apply our generalized DFT+$Σ$ approach to a series of alkane–chain junctions in which the molecules are covalently bound to the leads via carboxyl terminal groups. Our results lead to conductance values in quantitative agreement with experiment. We also revisit the well-studied Au–bipyridine–Au junction and show that we recover the original DFT+$Σ$ approach for relatively weak donor–acceptor molecule–lead binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Inelastic low-energy collisions of electrons with HeH + : Rovibrational excitation and dissociative recombination

Inelastic low-energy (0–1 eV) collisions of electrons with HeH + cations are treated theoretically, with a focus on the rovibrational excitation and dissociative recombination (DR) channels. In an application of ab initio multichannel quantum defect theory, the description of both processes is based on the Born-Oppenheimer quantum defects. The quantum defects were determined using the R-matrix approach in two different frames of reference: the center-of-charge and the center-of-mass frames. The results obtained in the two reference systems, after implementing the Fano-Jungen style rovibrational frame-transformation technique, show differences in the rate of convergence for these two different frames of reference. We find good agreement with the available theoretically predicted rotationally inelastic thermal rate coefficients. Our computed DR rate also agrees well with the available experimental results. Moreover, several computational experiments shed light on the role of rotational and vibrational excitations in the indirect DR mechanism that governs the low energy HeH + dissociation process. While the rotational excitation is several orders of magnitude more probable process at the studied collision energies, the closed-channel resonances described by the high- n , rotationally excited neutral molecules of HeH contribute very little to the dissociation probability. However, the situation is very different for resonances defined by the high- n , vibrationally excited HeH molecules, which are found to dissociate with approximately 90% probability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

BCARS Simulated Phantom Dataset for Evaluation of Processing Pipelines

Broadband coherent anti-Stokes Raman scattering (BCARS) microscopy is a powerful label-free biological imaging technique, but the raw signal requires careful processing. The vibrationally resonant (Raman) fingerprint signal is usually small compared with instrumental noise sources and the nonresonant background (NRB) inherent in the BCARS signal. Fortunately, the NRB exhibits a systematic phase relationship with the coherent Raman response, acting as a heterodyne amplifier for the weak fingerprint signal. Due to this heterodyne effect, the Raman response can be recovered quantitatively and invariantly across different instruments, provided the NRB shape is known. Even with heterodyne amplification, the amplitudes of fingerprint signal components are often comparable to system noise. Singular value decomposition (SVD), which utilizes spatial information, is often employed for additional noise filtering. Consequently, finding optimal processing parameters to properly distinguish the NRB and Raman responses and suppress noise in the complex BCARS signal requires a reference system that realistically represents the spectral and spatial properties of BCARS signals obtained from biological samples. We present a digital tissue phantom that meets these criteria as a tool for testing candidate signal processing pipelines. The digital phantom is generated with simulated hyperspectral Raman images having system-specific noise and background characteristics. Here, we analyze phantom datasets with differing background and signal-to-noise conditions to evaluate their impact on the performance of multiple signal processing pipelines. Specifically, we investigate the application of a Butterworth filter-based routine to directly estimate the NRB from the BCARS signal. Additionally, we evaluate a Lorentzian wavelet transform as an alternative to the Hilbert transform for extracting the Raman spectrum from the BCARS signal. While we demonstrate this phantom for BCARS, it can be used for any spectroscopic Raman imaging approach.

Dixon, Jessica Z. [Georgia Institute of Technology↗
DOE OSTI2018

Regional power system modeling for evaluating renewable energy development and CO2 emissions reduction in China

Highlights: • We introduce a capacity expansion and operation model for China's power system. • Reference carbon emissions of China's power sector exceed 5.1 billion tons in 2050. • Flexible district heating marginally increases the integration of renewable energy. • Ultra-high voltage transmission does not improve the integration by itself. • A complete spot market as a policy change could be crucial for the integration. - Abstract: This study demonstrates how a regional power system modeling tool could be applied to evaluate renewable energy development and emissions reduction with technology change and market reform. We introduce a capacity expansion and operation model with provincial details for China's power system – the Renewable Electricity Planning and Operation (REPO) Model. We compare the spatial and temporal variation of renewable energy development under three alternative scenarios that depict three potentially important technology and reform directions – flexible district heating technology, ultra-high voltage transmission technology and complete spot market to the reference scenario. Under the reference scenario, the share of non-hydro renewable energy in China's power sector will reach 11.3% and carbon emissions of the power sector will increase to 5.1 billion metric tons in 2050. With assumptions made in the flexible district heating technology, ultra-high voltage transmission technology and complete spot market scenario, the share of non-hydro renewable energy in the power sector could increase to 14.3%, 11.5%, and 23.7%, and carbon emissions of power sector will change by −0.3, +0.0, and −1.0 billion metric tons in 2050, respectively. Similar analyses could be extended to other developing countries that plan to deregulate and decarbonize their power systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Electromagnetic particle injector for fast time response disruption mitigation in tokamaks

A novel, rapid time-response, disruption mitigation system referred to as the electromagnetic particle injector (EPI) is described. This method can accurately deliver the radiative payload to the plasma center on a <10 ms time scale, much faster, and deeper, than what can be achieved using conventional methods. The EPI system accelerates a sabot electromagnetically. The sabot is a metallic capsule that can be accelerated to desired velocities by an electromagnetic impeller. At the end of its acceleration, within 2 ms, the sabot will release a radiative payload, which is composed of low-z granules, or a shell pellet containing smaller pellets. The primary advantage of the EPI concept over gas propelled systems is its potential to meet short warning time scales, while accurately delivering the required particle size and materials at the velocities needed for achieving the required penetration depth in high power ITER-scale discharges for thermal and runaway current disruption mitigation. In conclusion, the present experimental tests from a prototype system have demonstrated the acceleration of a 3.2 g sabot to over 150 m s –1 within 1.5 ms, consistent with the calculations, giving some degree of confidence that larger ITER-scale injector can be developed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Electromagnetic Particle Injector for Fast Time Response Disruption Mitigation in Tokamaks

A novel, rapid time-response, disruption mitigation system referred to as the Electromagnetic Particle Injector (EPI) is described. This method can accurately deliver the radiative payload to the plasma center on a <10 ms time scale, much faster, and deeper, than what can be achieved using conventional methods. The EPI system accelerates a sabot electromagnetically. The sabot is a metallic capsule that can be accelerated to desired velocities by an electromagnetic impeller. At the end of its acceleration, within 2 ms, the sabot will release a radiative payload, which is composed of low-z granules, or a shell pellet containing smaller pellets. The primary advantage of the EPI concept over gas propelled systems is its potential to meet short warning time scales, while accurately delivering the required particle size and materials at the velocities needed for achieving the required penetration depth in high power ITER-scale discharges for thermal and runaway current disruption mitigation. The present experimental tests from a prototype system have demonstrated the acceleration of a 3.2 g sabot to over 150 m/s within 1.5 ms, consistent with the calculations, giving some degree of confidence that larger ITER-scale injector can be developed.

High velocity↗
DOE OSTI2018

Towards a theory of economic value for modeling and simulation: incremental cost of parallel simulation (wip)

A useful perspective on the economic value of simulation in engineering comes from considering the role simulation plays in constructing a system. We propose a conceptual model that combines an embryonic concept of the value of an information bit with cost estimation tools used in software engineering. The model provides an economic justification for the common conception that models should be built to address specific questions rather than to comprehensively represent a referent system. Extending these ideas, we offer a model for the incremental value of parallel execution to explain why simulation applications that take advantage of sophisticated parallel discrete event simulation tools form a relatively narrow niche despite the ubiquity of parallel computing hardware. The proposed model enables us to bring value of information criteria into model development and to make predictions about the future of parallel simulation applications.

Nutaro, James J↗
DOE OSTI2024

Defining Safe and Efficient Interconnection Policies for Energy Storage and Solar + Storage to Improve Integration and Reduce Costs

Energy storage has a unique and pivotal role to play in the transition to a low-carbon economy because it can help the electric grid accommodate more renewable energy. However, a number of barriers currently impede the process of connecting energy storage systems to the distribution grid. The Toolkit and Guidance for the Interconnection of Energy Storage and Solar-Plus-Storage (the “BATRIES Toolkit”), which is the publication subject to this Final Technical / Scientific Report, provides vetted solutions to eight regulatory and technical barriers to the interconnection of standalone storage and solar-plus-storage systems (referred to as “energy storage”) to the distribution grid. These recommendations are based on over a year of research and analysis by utility and industry experts. The BATRIES Toolkit also includes model language that utilities and utility regulators can use to update state interconnection rules to reduce the costs and time to safely interconnect energy storage and solar-plus-storage systems. The solutions are nationally applicable and can be applied in diverse states and markets across the U.S.

14 SOLAR ENERGY↗