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Results for “Performance optimization”

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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Learning occupants’ indoor comfort temperature through a Bayesian inference approach for office buildings in United States

A carefully chosen indoor comfort temperature as the thermostat set-point is the key to optimizing building energy use and occupants’ comfort and well-being. ASHRAE Standard 55 or ISO Standard 7730 uses the PMV-PPD model or the adaptive comfort model that is based on small-sized or outdated sample data, which raises questions on whether and how ranges of occupant thermal comfort temperature should be revised using more recent larger-sized dataset. In this paper, a Bayesian inference approach has been used to derive new occupant comfort temperature ranges for U.S. office buildings using the ASHRAE Global Thermal Comfort Database. Bayesian inference can express uncertainty and incorporate prior knowledge. The comfort temperatures were found to be higher and less variable at cooling mode than at heating mode, and with significant overlapped variation ranges between the two modes. The comfort operative temperature of occupants varies between 21.9 and 25.4 °C for the cooling mode with a median of 23.7 °C, and between 20.5 and 24.9 °C for the heating mode with a median of 22.7 °C. These comfort temperature ranges are similar to the current ASHRAE standard 55 in the heating mode but 2–3 °C lower in the cooling mode. Finally, the results of this study could be adopted as more realistic thermostat set-points in building design, operation, control optimization, energy performance analysis, and policymaking.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Cognitive barriers during monitoring-based commissioning of buildings

Monitoring-based commissioning (MBCx) is a continuous building energy management process used to optimize energy performance in buildings. Although monitoring-based commissioning (MBCx) can reduce energy waste by up to 20%, many buildings still underperform due to issues such as unnoticed system faults and inefficient operational procedures. While there are technical barriers that impede the MBCx process, such as data quality, the focuses of this paper are the non-technical, behavioral and organizational, barriers that contribute to issues initiating and implementing MBCx. In particular, this paper discusses cognitive biases, which can lead to suboptimal outcomes in energy efficiency decisions, resulting in missed opportunities for energy savings. This paper provides evidence of cognitive biases in decisions during the MBCx process using qualitative data from over 40 public and private sector organizations. The results describe barriers resulting from cognitive biases, listed in descending order of occurrence, including: risk aversion, social norms, choice overload, status quo bias, information overload, professional bias, and temporal discounting. Building practitioners can use these results to better understand potential cognitive biases, in turn allowing them to establish best practices and make more informed decisions. Finally, researchers can use these results to empirically test specific decision interventions and facilitate more energy efficient decisions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Technical and economic feasibility of molten chloride salt thermal energy storage systems

A techno-economic study is performed to assess the feasibility of molten chloride salt thermal energy storage (TES) systems for next generation concentrating solar power. Refractory liners internally insulate tanks to allow tank shells to be constructed from carbon steel. The liner must not be wetted by salt to maintain predictable thermal properties and manageable heat loss out of the tank. The commercial scale tank liner is an anchored brick and mortar design with expansion joints to accommodate thermal expansion. Furthermore, finite element analysis is performed to optimize the thermal and mechanical profile of the tank. Equalizing the shell temperature between the water-cooled foundation and the shell wall is necessary to minimize differential thermomechanical stress and lower overall stress values below industrial allowable limits. The cost of the TES system is estimated to be $60/kWhth, which is four times greater than Department of Energy targets. Solutions to reduce system cost and overall risk are proposed.

14 SOLAR ENERGY↗
DOE OSTI2017

New technology for recovering residual metals from nonmetallic fractions of waste printed circuit boards

Highlights: • Vibrated gas-solid fluidized bed can recycle residual metals from WPCBs. • Glass fibers have bad effect on vibrated gas-solid fluidized bed segregation. • Each size fraction has its own optimum segregation parameters. • Fine size fraction has the worst segregation efficiency. - Abstract: Recycling of waste printed circuit boards is important for environmental protection and sustainable resource utilization. Corona electrostatic separation has been widely used to recycle metals from waste printed circuit boards, but it has poor separation efficiency for finer sized fractions. In this study, a new process of vibrated gas-solid fluidized bed was used to recycle residual metals from nonmetallic fractions, which were treated using the corona electrostatic separation technology. The effects of three main parameters, i.e., vibration frequency, superficial air flow velocity, and fluidizing time on gravity segregation, were investigated using a vibrating gas-solid fluidized bed. Each size fraction had its own optimum parameters. Corresponding to their optimal segregation performance, the products from each experiment were analyzed using an X-ray fluorescence (XRF) and a scanning electron microscope (SEM) equipped with an energy dispersive spectrometer (EDS). From the results, it can be seen that the metal recoveries of −1 + 0.5 mm, −0.5 + 0.25 mm, and −0.25 mm size fractions were 86.39%, 82.22% and 76.63%, respectively. After separation, each metal content in the −1 + 0.5 or −0.5 + 0.25 mm size fraction reduced to 1% or less, while the Fe and Cu contents are up to 2.57% and 1.50%, respectively, in the −0.25 mm size fraction. Images of the nonmetallic fractions with a size of −0.25 mm indicated that a considerable amount of clavate glass fibers existed in these nonmetallic fractions, which may explain why fine particles had the poorest segregation performance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Additive manufacturing for electrocaloric terpolymer thin films

Current heating, venting, and air conditioning (HVAC) systems have drawbacks of high energy consumption, large CO 2 emissions, and low efficiency. Electrocaloric (EC) cycles present an eco-friendly alternative by converting thermal energy to electrical energy. Defect-free thin films with uniform thickness are required to achieve optimal EC performance. A scalable thin film fabrication process is essential for integrating EC cycles into HVAC systems. This study introduces EC thin films prepared by electrospray (ES) processing, a manufacturing method that deposits EC polymer layer by layer using high voltage. The resulting films show superior thickness control, smoother surfaces, and improved thermal and electrical properties compared with solution casting. In addition, post-annealing at 120°C enhances the thermal and EC performance, with films achieving a temperature change (ΔT) of 3.6°C at 100 MV/m when tested near room temperature. With the potential for future scalability, the ES method offers a promising approach for fabricating EC thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Linear stability analysis of two fluid columns of different densities and viscosities in a gravity field

The linear stability of a vertical interface separating two miscible fluid columns of different densities and viscosities under the influence of gravity is investigated. This flow possesses a time-dependent reference state (each column accelerates at different rates owing to their different densities) and the interface thickness grows as the square root of time (by diffusion). Numerical integration of the linear initial-value problem is carried out and discussed in detail as a function of vertical and spanwise wavenumbers and the flow parameters. Adjoint-based optimization is performed in order to determine initial conditions that lead to maximum growth of disturbances in finite time. Results indicate that the rate of growth of the perturbation energy at small wavenumbers (less affected by viscosity initially) is dominated by two-dimensional modes (no spanwise variation). Substantial transient growth is observed at higher wave modes initially, followed by asymptotic decay of the perturbations at large time. Sensitivity of perturbation growth with respect to initial time, density and viscosity ratios is investigated. This work is complementary to previous inviscid analysis of this configuration, which showed that the interface was unconditionally unstable at all wave modes, even in the presence of surface tension, and that instability grew as the exponential of time squared.

Mechanics↗
DOE OSTI2026

ARC physics basis–magnetohydrodynamics

ARC is designed to produce 400 ⁢MW of net electricity and prove the commercial feasibility of a fusion power plant. In order to achieve this goal ARC has to operate with optimal core performance in a stationary scenario that minimises wear on the first wall and divertor. This requires avoiding or mitigating magnetohydrodynamic (MHD) instabilities which have the potential to not only degrade the plasma core but also lead to deleterious transient heat loads on plasma facing components. Therefore, this work aims at characterising the MHD stability of the high performance ARC scenario and inform the design of error field correction coils. Firstly, simulations of vertical displacement events show that an in-vessel coil is not needed and instead the poloidal shaping coils can be used to control vertical stability. These simulations also inform the demands on the corresponding coil power supplies. Stability analysis of the ideal kink mode with or without a conducting wall and kinetic effects suggests that the ARC baseline scenario operates deeply in the stable region. Using RDCON, tearing modes at the 𝑚/𝑛 =2/1 and 3/2 surfaces (with poloidal mode number 𝑚, and toroidal mode number 𝑛) are shown to be linearly stable, and including thermal transport effects in the rational surfaces lead to further stabilisation. However, other transient plasma instabilities can seed neoclassical tearing modes (NTMs). The marginally stable width of NTMs in ARC strongly depends on the internal inductance and can fall below 0.1% of the normalised poloidal flux. Furthermore, an empirical cross-machine model of the 𝑛 =1 error field leading to a disruption predicts a critical error field larger than SPARC but smaller than ITER. Three-dimensional coils can be designed with the Generalised Purturbed Equilbium Code based on a simple model that calculates the maximum correctable error field that is limited by the neoclassical toroidal viscosity torque. Broad scans of different coil geometries identify a set of 2 rows of off-midplane coils to be a suitable solution. It is also determined that such a set of three-dimensional coils is capable of correcting 𝑛 =2 error fields to some degree and creating strong enough 𝑛 =2 or 𝑛 =3 edge resonant perturbation fields for the suppression of edge-localised modes at reasonable coil currents. The final design of the first ARC will be further informed by results from SPARC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Quantifying Temperature Dependence of Pu(IV) Absorbance Spectra for Advanced Online Monitoring of Nuclear Processes

This article presents a systematic study of Pu(IV) absorbance spectral features as a function of temperature to develop an understanding of this parameter’s effect on chemometric models that can be used as online monitoring tools to support nuclear processing. The descriptive and predictive models that provide real-time feedback of these processes are usually constructed with data collected in conditions typical of a laboratory environment, which can differ drastically from a processing environment. To assess the impact of temperature on Pu(IV) absorbance spectra, 11 samples of Pu(IV) were synthesized with varying HNO 3 concentrations ranging from 0.6 to 9.5 M and heated between 15 and 45 °C. Ultraviolet (UV)–visible (vis)–near-infrared (NIR) absorption spectra collected at different HNO 3 concentrations and temperatures revealed that features associated with Pu(IV) are sensitive to temperature at all HNO 3 concentrations and that changes in features depend on HNO 3 concentration. The contributions of temperature and HNO 3 concentration to variation in Pu(IV) spectral features were evaluated using the principal component analysis of spectra that were baseline-corrected with an asymmetric least-squares method. Furthermore, predictive modeling for HNO 3 concentration with partial least-squares regression of UV–vis–NIR spectra highlighted the importance of accounting for temperature in the calibration set to optimize model performance. This methodology constitutes a new, systematic approach to account for the effect of temperature on the absorption spectra of metal ions and is useful for process monitoring applications in many industries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Investigating the Electronic Structure of Prospective Water-Splitting Oxide BaCe 0.25 Mn 0.75 O 3-δ before and after Thermal Reduction

BaCe 0.25 Mn 0.75 O 3-δ (BCM), a non-stoichiometric oxide with a layered perovskite-like crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar thermochemical hydrogen generation. Using solar-thermal energy and a reducing environment, oxygen vacancies can be created in high-temperature BCM, and the reduced crystal so obtained can, in turn, produce H 2 by stripping oxygen from H 2 O. Therefore, a first step toward understanding the working mechanism and optimizing the performance of BCM is a thorough and comparative analysis of the electronic structure of the pristine and the reduced material. In this paper, we probe the electronic structure of BCM using the combined effort of first-principles calculations and experimental O K-edge X-ray absorption spectroscopy (XAS). The computed projected density of states (PDOS) and orbital plots are used to propose a simplified model for orbital mixing between the oxygen and metal atoms. With the help of state-of-the-art simulations, we are able to find the origins of the XAS peaks and categorize them on the basis of contribution from Ce and Mn. For the reduced crystal, the calculations show that the change in electron density resulting from the reduction is strongly localized around the oxygen vacancy. Experimental measurements reveal a marked lowering of the first O K-edge peak in the reduced crystal. Using theoretical analysis, this is shown to result from lifting of spin degeneracy in the absorption peaks as well as from a diminished O 2p contribution to the frontier unoccupied orbitals, in accordance with the tight binding scheme. The simulated results serve as a reference for the extent of spectral change as a function of the percentage of oxygen vacancies in the reduced crystal. Here, our study paves the way for the investigation of the working mechanism of BCM and for computational and experimental efforts aimed at design and discovery of efficient water-splitting oxides.

08 HYDROGEN↗
DOE OSTI2025

MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

The MBX software provides an advanced platform for molecular dynamics simulations, leveraging state-of-the-art MB-pol and MB-nrg data-driven many-body potential energy functions. Developed over the past decade, these potential energy functions integrate physics-based and machine-learned many-body terms trained on electronic structure data calculated at the "gold standard" coupled-cluster level of theory. Recent advancements in MBX have focused on optimizing its performance, resulting in the release of MBX v1.2. While the inherently many-body nature of MB-pol and MB-nrg ensures high accuracy, it poses computational challenges. MBX v1.2 addresses these challenges with significant performance improvements, including enhanced parallelism that fully harnesses the power of modern multicore CPUs. In conclusion, these advancements enable simulations on nanosecond time scales for condensed-phase systems, significantly expanding the scope of high-accuracy, predictive simulations of complex molecular systems powered by data-driven many-body potential energy functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

We present the implementation of GAtor, a massively parallel, first-principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local optimizations and energy evaluations using dispersion-inclusive density functional theory (DFT). GAtor offers a variety of fitness evaluation, selection, crossover, and mutation schemes. Breeding operators designed specifically for molecular crystals provide a balance between exploration and exploitation. Evolutionary niching is implemented in GAtor by using machine learning to cluster the dynamically updated population by structural similarity and then employing a cluster-based fitness function. Evolutionary niching promotes uniform sampling of the potential energy surface by evolving several subpopulations, which helps overcome initial pool biases and selection biases (genetic drift). The various settings offered by GAtor increase the likelihood of locating numerous low-energy minima, including those located in disconnected, hard to reach regions of the potential energy landscape. The best structures generated are re-relaxed and re ranked using a hierarchy of increasingly accurate DFT functionals and dispersion methods. GAtor is applied to a chemically diverse set of four past blind test targets, characterized by different types of intermolecular interactions. Furthermore, the experimentally observed structures and other low-energy structures are found for all four targets. In particular, for Target II, 5-cyano-3-hydroxythiophene, the top ranked putative crystal structure is a Z' = 2 structure with PT symmetry and a scaffold packing motif, which has not been reported previously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Salt Solutions in Carbon Nanotubes: The Role of Cation-π Interactions

Understanding the structure of aqueous electrolytes at interfaces is essential for predicting and optimizing device performance for a wide variety of emerging energy and environmental technologies. In this work, we investigate the structure of two com- mon salt solutions, NaCl and KCl, at a hydrophobic interface within narrow carbon nanotubes (CNTs). Using a combination of first-principles and classical molecular dynamics simulations in conjunction with molecular orbital analysis, we find that the solvation structure of the cations in the CNTs can deviate substantially from the conventional weakly interacting hydrophobic picture. Instead, interactions between solvated ions and π-orbitals of the CNTs are found to play a critically important role. Specifically, the ion solvation structure is ultimately determined by a complex interplay between cation- interactions and the intrinsic flexibility of the solvation shell. In the case of K + , these effects result in an unusually strong propensity to partially desolvate and reside closer to the carbon wall than both Na + and Cl - , in sharp contrast to the known ion ordering at the water-vapor interface.

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

Ion-Pair Dissociation on α-MoO 3 Surfaces: Focus on the Electrolyte–Cathode Compatibility Issue in Mg Batteries

Nanosizing has been explored as one option to enhance typically sluggish Mg ion mobility in cathode materials. Here, we explore the effects of the surfaces of α-MoO3 in facilitating or hindering Mg ion desolvation at the electrolyte–cathode interface. It is well-known in the Mg battery community that Mg–anion contact ion pairs may form in the electrolyte and thus the insertion of Mg into the cathode must involve desolvation and dissociation, where Mg is detached from the counterion at the cathode surface. Here we compare two representative Mg–anion pairs, i.e., (Mg–Cl)+ and (Mg–TFSI)+ (TFSI–, bis(trifluoromethanesulfonyl)imide), differentiated according to the size and polarizability of the anion, and examine their dissociations on different α-MoO3 surfaces. We find that (Mg–Cl)+ requires a higher dissociation energy than (Mg–TFSI)+, which implies that the Mg–TFSI-type electrolyte is more suitable to be integrated with the MoO3 cathode when creating an electrochemical cell. The dissociation of (Mg–TFSI)+ occurs, however, not on the lowest energy (010) surface where the van der Waals (vdW) gap opens, but on the hydroxyl-terminated (001) surface. Therefore, to optimize the performance of α-MoO3 toward (Mg–TFSI)+ dissociation, preferential growth of the hydroxyl-terminated (001) surface is required.

Wan, Liwen F.↗
DOE OSTI2020

Structure of the Electrical Double Layer at the Interface between an Ionic Liquid and Tungsten Oxide in Ion-Gated Transistors

The structure of electrical double layers at electrified interfaces is of utmost importance for electrochemical energy storage as well as printable, flexible, and bioelectronic devices, such as ion-gated transistors (IGTs). Here we report a study based on atomic force microscopy force–distance profiling on electrical double layers forming at the interface between the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and sol–gel films of mesoporous tungsten oxide. Here, we successfully followed, under in operando conditions, the evolution of the arrangement of the ions at the interface with the tungsten oxide films used as channel materials in IGTs. Our work sheds light on the mechanism of operation of IGTs, thus offering the possibility of optimizing their performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Unraveling In-Situ Formation of Surface Nickel Nitride Structures in Plasma-Assisted Catalytic Ammonia Synthesis

We report the in situ formation of Ni nitride for plasma-assisted ammonia synthesis. Both the surface nitrogen concentration and the ammonia formation rate exhibit dependence on the N 2 :H 2 feed ratio. The maximum surface nitrogen concentration occurs at a N 2 :H 2 ratio of 4:1, and the maximum catalytic activity occurs at 2:1. In contrast, the formation of gas phase radicals is less sensitive to feed composition, indicating that Ni nitride is more kinetically relevant to ammonia production than gas-phase radicals. The plasma-induced formation of Ni nitride is therefore proposed to be a critical contributor to the synergistic effects in plasma-assisted catalytic ammonia synthesis. Additionally, Ni nitride alters the surface reaction mechanism of plasma-assisted ammonia synthesis, with the rate-determining-step (RDS) shifting to surface-bound NH 3 formation rather than N 2 activation at temperatures below 373 K. These findings provide mechanistic insight that opens opportunities for optimizing the performance of plasma-assisted catalytic ammonia synthesis

Ammonia↗