Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “kinetic parameters”

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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Performance of concrete under accelerated physical salt attack and carbonation

Conventional testing of physical salt attack (PSA) on concrete does not consider concomitant factors that may exist in service and alter the mechanisms and kinetics of PSA. This study adopted a combined testing approach where concrete was concurrently investigated under accelerated PSA and carbonation, simulating elements serving in heavy traffic and industrial zones, while implementing ambient conditions similar to that in geographic locations with previous cases of PSA. Based on the tested mixture design parameters [water-to-binder ratio, cement type, and supplementary cementitious materials], potential performance improvement and risks were identified. Thermal, mineralogical, and microscopy analyses elucidated the co-occurrence of complex degradation processes in concrete subjected to accelerated PSA and carbonation, which were distinctive from that induced by the single-factor PSA exposure. The synoptic results from this study may informatively improve guidance on mixture design of concrete when dual exposure to PSA and carbonation is expected in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Reversible Ligand Protonation in Noninnocent Constrained-Geometry-Like Group 4 Complexes

The proligands C 5 H 5 CMe 2 CHPhOx R (R = Me 2 , CHMe 2 , and CMe 3 ) react with M(NMe 2 ) 4 (M = Ti, Zr, and Hf) to give monodeprotonated (Ox R CHPhCMe 2 C 5 H 4 )M(NMe 2 ) 3 , doubly deprotonated (C 5 H 4 CMe 2 CPhOx R )M(NMe 2 ) 2 , or a mixture of both. The observed products depend on reaction conditions, the oxazoline substituent, and the metal center, with 4-t-butyl-oxazoline or Ti giving only the monodeprotonated (Ox R CHPhCMe 2 C 5 H 4 )M(NMe 2 ) 3 . Amine elimination from (Ox R CHPhCMe 2 C 5 H 4 )M(NMe 2 ) 3 to give (C 5 H 4 CMe 2 CPhOx R )M(NMe 2 ) 2 is reversible for 4,4-dimethyl- and 4-isopropyl-oxazoline-based ligands in Zr or Hf complexes. Temperature-dependent kinetic studies of the equilibration of (C 5 H 4 CMe 2 CPhOx Me2 )Zr(NMe 2 ) 2 , HNMe 2 and (Ox Me2 CHPhCMe 2 C 5 H 4 )Zr(NMe 2 ) 3 provide the experimental thermodynamic parameters ΔS° = -17.4 ± 2.6 cal·mol –1 K –1 and ΔH° = -6.8 ± 0.8 kcal·mol –1 . An Eyring plot of the rate constants, determined from the system as it approaches equilibrium, gives the activation entropy and activation enthalpy for the addition of (C 5 H 4 CMe 2 CPhOx Me2 )Zr(NMe 2 ) 2 and HNMe 2 as -36 ± 4 cal·mol –1 K –1 and 8.9 ± 1.3 kcal·mol –1 , respectively; the elimination of HNMe 2 from (Ox Me2 CHPhCMe 2 C 5 H 4 )Zr(NMe 2 ) 3 is characterized by ΔS ‡ = -19 ± 5 cal·mol –1 K –1 and ΔH ‡ = 15.7 ± 1.5 kcal·mol –1 . DFT computational models indicate a single-step, nonlinear transfer of the H between the benzylic position of the noninnocent, oxazoline-coordinated ligand and NMe 2 . Computations also confirm the negative activation entropy and the trends in the barriers support the experimental results. Together, these studies indicate the importance of steric effects from the oxazoline ligand, metal center, ancillary ligands, and leaving group on the shuttling of the proton between HNMe 2 and the noninnocent ligand. Finally, these effects suggest that coordination of oxazoline to the metal center is a key part of the benzylic deprotonation and noninnocent behavior of the cyclopentadienyl-oxazoline ligand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Statistical data analysis of x-ray spectroscopy data enabled by neural network accelerated Bayesian inference

Bayesian inference applied to x-ray spectroscopy data analysis enables uncertainty quantification necessary to rigorously test theoretical models. However, when comparing to data, detailed atomic physics and radiation transfer calculations of x-ray emission from non-uniform plasma conditions are typically too slow to be performed in line with statistical sampling methods, such as Markov Chain Monte Carlo sampling. Furthermore, differences in transition energies and x-ray opacities often make direct comparisons between simulated and measured spectra unreliable. Here, we present a spectral decomposition method that allows for corrections to line positions and bound–bound opacities to best fit experimental data, with the goal of providing quantitative feedback to improve the underlying theoretical models and guide future experiments. In this work, we use a neural network (NN) surrogate model to replace spectral calculations of isobaric hot-spots created in Kr-doped implosions at the National Ignition Facility. The NN was trained on calculations of x-ray spectra using an isobaric hot-spot model post-processed with Cretin, a multi-species atomic kinetics and radiation code. The speedup provided by the NN model to generate x-ray emission spectra enables statistical analysis of parameterized models with sufficient detail to accurately represent the physical system and extract the plasma parameters of interest.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Energy balance and Alfvén Mach numbers in compressible magnetohydrodynamic turbulence with a large-scale magnetic field

Energy equipartition is a powerful theoretical tool for understanding astrophysical plasmas. It is invoked, for example, to measure magnetic fields in the interstellar medium (ISM), as evidence for small-scale turbulent dynamo action, and, in general, to estimate the energy budget of star-forming molecular clouds. Here, in this study, we motivate and explore the role of the volume-averaged root-mean-squared (rms) magnetic coupling term between the turbulent, δB , and large-scale, B 0 , fields, $\langle$(δB·B 0 ) 2 $\rangle$$_{V}^{1/2}$. By considering the second moments of the energy balance equations we show that the rms coupling term is in energy equipartition with the volume-averaged turbulent kinetic energy for turbulence with a sub-Alfvénic large-scale field. Under the assumption of exact energy equipartition between these terms, we derive relations for the magnetic and coupling term fluctuations, which provide excellent, parameter-free agreement with time-averaged data from 280 numerical simulations of compressible magnetohydrodynamic (MHD) turbulence. Furthermore, we explore the relation between the turbulent mean field and total Alfvén Mach numbers, and demonstrate that sub-Alfvénic turbulence can only be developed through a strong, large-scale magnetic field, which supports an extremely super-Alfvénic turbulent magnetic field. This means that the magnetic field fluctuations are significantly subdominant to the velocity fluctuations in the sub-Alfvénic large-scale field regime. Throughout our study, we broadly discuss the implications for observations of magnetic fields and understanding the dynamics in the magnetized ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Beam-energy dependence of the production of light nuclei in Au + Au collisions

We study in the coalescence model the collision energy dependence of (anti-)deuteron and (anti- )triton production in the most central Au+Au collisions at $\sqrt{s_{NN}} $ = 7.7, 11.5, 19.6, 27, 39, 62.4 and 200 GeV. The needed phase-space distribution of nucleons at the kinetic freeze-out is generated from a new 3D hybrid dynamical model (iEBE-MUSIC) by using a smooth crossover equation of state (EoS) without a QCD critical point. Our model calculations predict that the coalescence parameters of (anti-)deuteron (B 2 (d) and B 2 ($\bar{d}$)) decrease monotonically as the collision energy increases, and the light nuclei yield ratio N t N p /$Nd^{2}_{d}$ remains approximately a constant with respect to the collision energy. These calculated observables fail to reproduce the non-monotonic behavior of the corresponding data from the STAR Collaboration. Without including any effects of the critical point in our model, our results serve as the baseline predictions for the yields of light nuclei in the search for the possible QCD critical points from the experimental beam energy scan of heavy ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Partially averaged Navier-Stokes closure modeling for variable-density turbulent flow

We report this work extends the framework of the partially averaged Navier-Stokes (PANS) equations to variable-density flow, i.e., multimaterial and/or compressible mixing problems with density variations and production of turbulence kinetic energy by both shear and buoyancy mechanisms. The proposed methodology is utilized to derive the PANS BHR-LEVM closure. This includes a priori testing to analyze and develop guidelines toward the efficient selection of the parameters controlling the physical resolution and, consequently, the range of resolved scales of PANS. Two archetypal test-cases involving transient turbulence, hydrodynamic instabilities, and coherent structures are used to illustrate the accuracy and potential of the method: the Taylor-Green vortex at Reynolds number Re = 3000, and the Rayleigh-Taylor flow at Atwood number 0.5 and (Re) max ≈ 500. These representative problems, for which turbulence is generated by shear and buoyancy processes, constitute the initial validation space of the new model, and their results are comprehensively discussed in two subsequent studies. The computations indicate that PANS can accurately predict the selected flow problems, resolving only a fraction of the scales of large-eddy simulation and direct numerical simulation strategies. The results also reiterate that the physical resolution of the PANS model must guarantee that the key instabilities and coherent structures of the flow are resolved. The remaining scales can be modeled through an adequate turbulence scale-dependent closure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Inherent Anharmonicity of Harmonic Solids

Atomic vibrations, in the form of phonons, are foundational in describing the thermal behavior of materials. The possible frequencies of phonons in materials are governed by the complex bonding between atoms, which is physically represented by a spring-mass model that can account for interactions (spring forces) between the atoms (masses). The lowest-order, harmonic , approximation only considers linear forces between atoms and is thought incapable of explaining phenomena like thermal expansion and thermal conductivity, which are attributed to nonlinear, anharmonic , interactions. Here, we show that the kinetic energy of atoms in a solid produces a pressure much like the kinetic energy of atoms in a gas does. This vibrational or phonon pressure naturally increases with temperature, as it does in a gas and therefore results in a thermal expansion. Because thermal expansion thermodynamically defines a Grüneisen parameter γ , which is a typical metric of anharmonicity, we show that even a harmonic solid will necessarily have some anharmonicity. A consequence of this phonon pressure model is a harmonic estimation of the Grüneisen parameter as γ ≈ 3 / 2 3 − 4 x 2 / 1 + 2 x 2 , where x = v t / v l is the ratio of the transverse and longitudinal speeds of sound. We demonstrate the immediate utility of this model by developing a high-throughput harmonic estimate of lattice thermal conductivity that is comparable to other state-of-the-art estimations. By linking harmonic and anharmonic properties explicitly, this study provokes new ideas about the fundamental nature of anharmonicity, while also providing a basis for new material engineering design metrics.

42 ENGINEERING↗
DOE OSTI2021

In vivo kinetics of SARS-CoV-2 infection and its relationship with a person’s infectiousness

Significance Quantifying the kinetics of SARS-CoV-2 infection and individual infectiousness is important for understanding SARS-CoV-2 transmission and evaluating intervention strategies. Here, we developed within-host models of SARS-CoV-2 infection, and by fitting them to clinical data, we estimated key within-host viral dynamic parameters. We also developed a mechanistic model for viral transmission and show that the logarithm of the viral load in the upper respiratory tract serves as an appropriate surrogate for a person’s infectiousness. Using data on how viral load changes during infection, we further evaluated the effectiveness of PCR and antigen-based testing strategies for averting transmission and identifying infected individuals.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

DME-Propane Ignition Delay Time Measurements at Mixing Controlled Compression Ignition Engine-Relevant Conditions

The blend of dimethyl ether (DME, CH 3 OCH 3 ) and propane (C 3 H 8 ) is a potentially renewable fuel mixture that has the potential to replace diesel in compression ignition engines. The combination can potentially reduce particulate and greenhouse gas emissions compared to a conventional diesel engine operating under similar conditions. However, detailed conceptual and simulation studies must be conducted before adopting a new fuel on a compression ignition engine. For these simulations, accurate chemical kinetic models are necessary. However, the validity of chemical kinetic mechanisms in the literature is unknown for mixing controlled compression ignition (MCCI) engine operating conditions. Hence, in this work, we studied the ignition of dimethyl ether (DME) and propane blends in a shock tube at MCCI engine conditions. Ignition delay time (IDT) data was collected behind the reflected shock for DME-propane mixtures for heavy-duty compression ignition (CI) engine parameters. Undiluted experiments spanning temperatures of 700 to 1100 K and pressures of 55 to 84 bar for various blends (100% CH 3 OCH 3 / 0% C 3 H 8, 100% C 3 H 8 / 0% CH 3 OCH 3 , 60% CH 3 OCH 3 / 40% C 3 H 8 ) of DME and propane were combusted in synthetic air (21% O 2 / 79% N 2 ). Some experiments were conducted at higher pressures (90-120 bar) to understand model performance at these conditions. Comparisons of IDT were made with the predictions of recent chemical kinetic mechanisms for DME-propane mixture, including the Aramco3.0, NUIG, and Dames et al. mechanisms. All mechanisms overpredicted IDT compared to experimental values. Sensitivity analysis was conducted with Dames et al. model, and critical reactions sensitive to IDT of DME-propane mixture near 100 bar are outlined.

Mohammed, Zuhayr Pasha↗
DOE OSTI2020

Brackish water desalination using reverse osmosis and capacitive deionization at the water-energy nexus

Here, we present a critical review of the reported performance of reverse osmosis (RO) and capacitive deionization (CDI) for brackish water (salinity < 5.0 g/L) desalination from the aspects of engineering, energy, economy and environment. We first illustrate the criteria and the key performance indicators to evaluate the performance of brackish water desalination. We then systematically summarize technological information of RO and CDI, focusing on the effect of key parameters on desalination performance, as well as energy-water efficiency, economic costs and environmental impacts (including carbon footprint). We provide in-depth discussion on the interconnectivity between desalination and energy, and the trade-off between kinetics and energetics for RO and CDI as critical factors for comparison. We also critique the results of technical-economic assessment for RO and CDI plants in the context of large-scale deployment, with focus on lifetime-oriented consideration to total costs, balance between energy efficiency and clean water production, and pretreatment/post-treatment requirements. Finally, we illustrate the challenges and opportunities for future brackish water desalination, including hybridization for energy-efficient brackish water desalination, co-removal of specific components in brackish water, and sustainable brine management with innovative utilization. Our study reveals that both RO and CDI should play important roles in water reclamation and resource recovery from brackish water, especially for inland cities or rural regions.

42 ENGINEERING↗
DOE OSTI2021

The role of electron-scale turbulence in the JET tokamak: experiments and modelling

Dedicated electron heat transport experiments have been carried out in L- and H-mode Deuterium plasmas of the JET-ILW tokamak to identify the amount of electron heat carried by electron-scale electron temperature gradient (ETG) modes. Ion cyclotron resonance heating at different positions has been used to probe the response of the electron temperature inverse gradient length R/L Te to changes in electron heat flux qe, while different amounts of neutral beam heating allowed to scan the ratio of ion to electron temperature T e /T i , which is a key parameter for the onset of ETGs. Results indicate a steepening of the normalized qe vs R/L Te curve above R/LT e ~ 8 for T e /T i ≤ 1, suggestive of the ETG onset. Ion-scale gyro-kinetic (GK) simulations match the ion heat flux and the low-R/L Te part of the qe curve, but do not reproduce such steepening at high R/L Te . Multi-scale GK simulations covering both ion and electron scales and including one impurity bundling light and heavy species indicate an ETG contribution only for R/L Te values larger than the experimental ones. Sensitivity studies of such result are difficult to achieve due to limitation in numerical resources. The quasi-linear TGLF model has been used for sensitivity studies. With the same bundled impurity as the GK multi-scale, TGLF shows the qe steepening at much larger R/L Te values than in experiment, but when using the real mix of light impurities neglecting the heavy impurities, TGLF gets closer to the experimental results. Profile simulations with TGLF including both light and heavy impurities show over-prediction of T e profiles and in some cases also of density, but good T i predictions, confirming issues with the model electron stiffness for these plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

First-principles simulation of light-ion microscopy of graphene

The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a promising materials imaging tool, achieving up to 20 times higher resolution and 10 times larger depth-of-field than conventional or environmental scanning electron microscopes. Here, we offer first-principles theoretical insights to advance ion-beam imaging of atomically thin materials by performing real-time time-dependent density functional theory simulations of single impacts of 10–200 keV light ions in free-standing graphene. Here we predict that detecting electrons emitted from the back of the material (the side from which the ion exits) would result in up to three times higher signal and up to five times higher contrast images, making 2D materials especially compelling targets for ion-beam microscopy. This predicted superiority of exit-side emission likely arises from anisotropic kinetic emission. The charge induced in the graphene equilibrates on a sub-fs time scale, leading to only slight disturbances in the carbon lattice that are unlikely to damage the atomic structure for any of the beam parameters investigated here.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Search for Dark Photons in Rare $Z$ Boson Decays with the ATLAS Detector

A search for events with a dark photon produced in association with a dark Higgs boson via rare decays of the standard model Z boson is presented, using 139 fb –1 of $\sqrt{s}$ = 13 TeV proton-proton collision data recorded by the ATLAS detector at the Large Hadron Collider. The dark boson decays into a pair of dark photons, and at least two of the three dark photons must each decay into a pair of electrons or muons, resulting in at least two same-flavor opposite-charge lepton pairs in the final state. The data are found to be consistent with the background prediction, and upper limits are set on the dark photon’s coupling to the dark Higgs boson times the kinetic mixing between the standard model photon and the dark photon, α D ϵ 2 , in the dark photon mass range of [5, 40] GeV except for the $Υ$ mass window [8.8, 11.1] GeV. This search explores new parameter space not previously excluded by other experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

SPT-SLIM: Line Intensity Mapping with the South Pole Telescope

Line-intensity mapping (LIM) at millimeter wavelengths is a powerful emerging probe of the large-scale structure of the Universe, but achieving meaningful constraints on cosmological parameters with LIM requires focal planes with orders of magnitudes more detectors than existing instruments. SPT-SLIM is an upcoming experiment to demonstrate LIM observations of CO at 0.5 < z < 2.0 using on-chip spectrometers with kinetic inductance detectors (KIDs), a new technology that enables scaling to the much larger arrays of detectors needed to probe cosmology. I will describe the overall experimental design and specific goals of SPT-SLIM. In addition, I will highlight results of the detector and readout electronics development for SPT-SLIM and the status of the camera integration and commissioning in the lab.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Uptake, Efflux, and Sequestration of Mercury in the Asian Clam, Corbicula fluminea , at Environmentally Relevant Concentrations, and the Implications for Mercury Remediation

(1) Mercury (Hg) is a persistent, ubiquitous contaminant that readily biomagnifies into higher trophic level species in aquatic environments across the globe. It is crucial to understand the movement of environmentally relevant concentrations of Hg in impacted freshwater streams to minimize risks to ecological and human health. (2) The bioconcentration kinetics of aqueous Hg exposure (20, 100, and 200 ng/L) in the invasive Asian Clam, Corbicula fluminea, were measured. A toxicokinetic model, the first parameterized for Hg accumulation in freshwater clams, was developed to estimate uptake and efflux parameters and compared to previous parameter values estimated for other mollusk species. (3) Results demonstrated that even at low Hg concentrations, Corbicula record signals of contamination through bioconcentration, and both direct measurement and toxicokinetic models demonstrate large Hg bioconcentration factors (as high as 1.34 × 10 5 mL/g dry tissue), similar to partitioning coefficients seen in engineered Hg sorbents. (4) Our study found that Corbicula accumulated Hg at aqueous concentrations relevant to impacted streams, but well below regulatory drinking water limits, demonstrating their utility as a sensitive sentinel species and potential bioremediator.

bioaccumulation↗
DOE OSTI2024

Kinetic simulations comparing quasi-parallel and quasi-perpendicular piston-driven collisionless shock dynamics in magnetized laboratory plasmas

Magnetized collisionless shocks are common in astrophysical systems, and scaled versions can be created in laboratory experiments by utilizing laser-driven piston plasmas to create these shocks in a magnetized background plasma. A key parameter for these experiments is the angle θB between the shock propagation direction and the background magnetic field. We performed quasi-1D piston-driven shock simulations to explore shock formation, evolution, and key observables relevant to laboratory experiments for a range of shock angles between θB=90° to θB=30°. Our results show that the spatial and temporal scales of shock formation for all angles considered are similar when expressed in terms of the perpendicular component of the magnetic field. In a steady state, ion and electron temperatures become more isotropic, and the electron-to-ion temperature ratio is higher for smaller θB. At θB=30°, ion heating parallel to the magnetic field becomes dominant, associated with more ions being reflected at one discontinuity and subsequently trapped by the next discontinuity due to shock reformation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Hydrodechlorination of 1,2-Dichloroethane on Platinum Catalysts: Insights from Reaction Kinetics Experiments, Density Functional Theory, and Microkinetic Modeling

Catalytic hydrodechlorination is a promising strategy for treating industrial 1,2-dichloroethane wastes, for which Pt and Pt-based alloy catalysts are widely used. Here, we performed a detailed mechanistic study for 1,2-dichloroethane hydrodechlorination on Pt using a synergistic approach combining density functional theory (DFT) calculations, reaction kinetics experiments, and microkinetic modeling. Using planewave DFT calculations, we evaluated the reaction energy and activation energy barrier of each elementary step involved in the reaction network on Pt(111). The calculated energetics were then incorporated into a comprehensive mean-field microkinetic model accounting for a total of 65 elementary steps. The model-predicted reaction rates were compared with the results from our reaction kinetics experiments on SiO2-supported Pt catalysts. Our results indicated that the hydrodechlorination of 1,2-dichloroethane on Pt(111) starts with a H-removal step; then, it proceeds through a sequence of alternating dechlorination and dehydrogenation steps until vinylidene (CH 2 C*) is formed; finally, CH 2 C* is hydrogenated to the final product, ethane, sequentially via vinyl (CH 2 CH*), ethylene, and ethyl (CH 3 CH 2 *) intermediates. After model parameter adjustments, we achieved good agreement between our theoretical model and experimental results; the adjustments to the calculated parameters are consistent with the typically anticipated coverage effects. Furthermore, our study offers valuable mechanistic insights, which are useful for improving catalysts for this chemistry.

1,2-dichloroethane↗
DOE OSTI2020

Exploring driving forces for length growth in graphene nanoribbons during chemical vapor deposition of hydrocarbons on Ge(0 0 1) via kinetic Monte Carlo simulations

Graphene grown slowly on Ge(0 0 1) using chemical vapor deposition of hydrocarbons leads to high-aspect ratio graphene nanoribbons with smooth edges and a technologically relevant band gap at room temperature; however, the driving forces leading to one-dimensional growth of such graphene crystals are not well understood. Here, we combine a lattice kinetic Monte Carlo approach based on steps in graphene growth and experimental measurements to study the growth of graphene nanoribbons via chemical vapor deposition on Ge(0 0 1). To identify potential reasons for growth of graphene as anisotropic ribbons, we study the impact of anisotropy in various growth parameters on the resulting graphene crystals. Comparing our model with experimental measurements indicates that anisotropy in the stabilization of a graphene precursor species bound to the graphene edge is the most likely reason why high aspect ratio graphene ribbons with smooth edges grow on Ge(0 0 1). Using the growth model developed here, we reproduce experimental trends in the synthesis of graphene nanoribbons on Ge(001) and arrive at an intuitive picture for their growth. These insights shed light on the driving forces governing this highly anisotropic regime of crystal growth.

36 MATERIALS SCIENCE↗