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Results for “temperature heterogeneity”

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NASA NTRS1993

Stratospheric aircraft exhaust plume and wake chemistry

Progress to date in an ongoing study to analyze and model emissions leaving a proposed High Speed Civil Transport (HSCT) from when the exhaust gases leave the engine until they are deposited at atmospheric scales in the stratosphere is documented. A kinetic condensation model was implemented to predict heterogeneous condensation in the plume regime behind an HSCT flying in the lower stratosphere. Simulations were performed to illustrate the parametric dependence of contrail droplet growth on the exhaust condensation nuclei number density and size distribution. Model results indicate that the condensation of water vapor is strongly dependent on the number density of activated CN. Incorporation of estimates for dilution factors into a Lagrangian box model of the far-wake regime with scale-dependent diffusion indicates negligible decrease in ozone and enhancement of water concentrations of 6-13 times background, which decrease rapidly over 1-3 days. Radiative calculations indicate a net differential cooling rate of the plume about 3K/day at the beginning of the wake regime, with a total subsidence ranging between 0.4 and 1 km. Results from the Lagrangian plume model were used to estimate the effect of repeated superposition of aircraft plumes on the concentrations of water and NO(y) along a flight corridor. Results of laboratory studies of heterogeneous chemistry are also described. Kinetics of HCl, N2O5 and ClONO2 uptake on liquid sulfuric acid were measured as a function of composition and temperature. Refined measurements of the thermodynamics of nitric acid hydrates indicate that metastable dihydrate may play a role in the nucleation of more stable trihydrates PSC's.

Miake-Lye, R. C.↗

NASA NTRS1994

Impact of stratospheric aircraft on calculations of nitric acid trihydrate cloud surface area densities using NMC temperatures and 2D model constituent distributions

A parameterization of NAT (nitric acid trihydrate) clouds is developed for use in 2D models of the stratosphere. The parameterization uses model distributions of HNO3 and H2O to determine critical temperatures for NAT formation as a function of latitude and pressure. National Meteorological Center temperature fields are then used to determine monthly temperature frequency distributions, also as a function of latitude and pressure. The fractions of these distributions which fall below the critical temperatures for NAT formation are then used to determine the NAT cloud surface area density for each location in the model grid. By specifying heterogeneous reaction rates as functions of the surface area density, it is then possible to assess the effects of the NAT clouds on model constituent distributions. We also consider the increase in the NAT cloud formation in the presence of a fleet of stratospheric aircraft. The stratospheric aircraft NO(x) and H2O perturbations result in increased HNO3 as well as H2O. This increases the probability of NAT formation substantially, especially if it is assumed that the aircraft perturbations are confined to a corridor region.

Considine, David B.↗

NASA NTRS2003

Simulation of Inviscid Compressible Multi-Phase Flow with Condensation

Condensation of vapours in rapid expansions of compressible gases is investigated. In the case of high temperature gradients the condensation will start at conditions well away from thermodynamic equilibrium of the fluid. In those cases homogeneous condensation is dominant over heterogeneous condensation. The present work is concerned with development of a simulation tool for computation of high speed compressible flows with homogeneous condensation. The resulting ow solver should preferably be accurate and robust to be used for simulation of industrial flows in general geometries.

Kelleners, Philip↗

NASA NTRS2017

Temperature Increase Reduces Global Yields of Major Crops in Four Independent Estimates

Wheat, rice, maize, and soybean provide two-thirds of human caloric intake. Assessing the impact of global temperature increase on production of these crops is therefore critical to maintaining global food supply, but different studies have yielded different results. Here, we investigated the impacts of temperature on yields of the four crops by compiling extensive published results from four analytical methods: global grid-based and local point-based models, statistical regressions, and field-warming experiments. Results from the different methods consistently showed negative temperature impacts on crop yield at the global scale, generally underpinned by similar impacts at country and site scales. Without CO2 fertilization, effective adaptation, and genetic improvement, each degree-Celsius increase in global mean temperature would, on average, reduce global yields of wheat by 6.0%, rice by 3.2%, maize by 7.4%, and soybean by 3.1%. Results are highly heterogeneous across crops and geographical areas, with some positive impact estimates. Multi-method analyses improved the confidence in assessments of future climate impacts on global major crops and suggest crop- and region-specific adaptation strategies to ensure food security for an increasing world population.

Zhao, Chuang↗

NASA NTRS2022

Brief Communication: Preliminary ICESat-2 (Ice, Cloud and Land Elevation Satellite-2) Measurements of Outlet Glaciers Reveal Heterogeneous Patterns of Seasonal Dynamic Thickness Change

Dynamic changes of marine-terminating outlet glaciers are projected to be responsible for about half of future ice loss from the Greenland Ice Sheet. However, we lack a unified, process-based understanding that can explain the observed dynamic changes of all outlet glaciers. Many glaciers undergo seasonal dynamic thickness changes, and classifying the patterns of seasonal thickness change can improve our understanding of the processes that drive glacier behavior. The Ice, Cloud and land Elevation Satellite-2 (ICESat-2) provides space-based, seasonally repeating altimetry measurements of the ice sheets, allowing us to quantify near-termini seasonal dynamic thickness patterns of 37 outlet glaciers around the Greenland Ice Sheet. We classify the glaciers into seven common patterns of seasonal thickness change over a 2-year period from 2019 to 2020. We find small groupings of neighboring glaciers with similar patterns of seasonal thickness change, but, within larger sectors of the ice sheet, patterns of seasonal thickness change are mostly heterogeneous. Future studies can build upon our results by extending these time series, comparing seasonal dynamic thickness changes with external forcings, such as ocean temperature and meltwater runoff, and with other dynamic variables such as seasonal glacier velocity and terminus position changes.

Christian J Taubenberger↗

NASA NTRS2005

Spatial Scaling of Snow Observations and Microwave Emission Modeling During CLPX and Appropriate Satellite Sensor Resolution

Accurate estimates of snow water equivalent and other properties play an important role in weather, natural hazard, and hydrological forecasting and climate modeling over a range of scales in space and time. Remote sensing-derived estimates have traditionally been of the "snapshot" type, but techniques involving models with assimilation are also being explored. In both cases, forward emission models are useful to understand the observed passive microwave signatures and developing retrieval algorithms. However, mismatches between passive microwave sensor resolutions and the scales of processes controlling subpixel heterogeneity can affect the accuracy of the estimates. Improving the spatial resolution of new passive microwave satellite sensors is a major desire in order to (literally) resolve such subpixel heterogeneity, but limited spacecraft and mission resources impose severe constraints and tradeoffs. In order to maximize science return while mitigating risk for a satellite concept, it is essential to understand the scaling behavior of snow in terms of what the sensor sees (brightness temperature) as well as in terms of the actual variability of snow. NASA's Cold Land Processes Experiment-1 (CLPX-1: Colorado, 2002 and 2003) was designed to provide data to measure these scaling behaviors for varying snow conditions in areas with forested, alpine, and meadow/pasture land cover. We will use observations from CLPX-1 ground, airborne, and satellite passive microwave sensors to examine and evaluate the scaling behavior of observed and modeled brightness temperatures and observed and retrieved snow parameters across scales from meters to 10's of kilometers. The conclusions will provide direct examples of the appropriate spatial sampling scales of new sensors for snow remote sensing. The analyses will also illustrate the effects and spatial scales of the underlying phenomena (e.g., land cover) that control subpixel heterogeneity.

Kim, Edward J.↗

NASA NTRS1988

Photochemical trajectory modelling studies of the 1987 Antarctic spring vortex

Simulations of Antarctic ozone photochemistry performed using a photochemical model integrated along air parcel trajectories are described. This type of model has a major advantage at high latitudes of being able to simulate correctly the complex interaction between photolysis and temperature fields, which, because of the polar night cannot be represented accurately in a zonally averaged framework. Isentropic air parcel trajectories were computed using Meteorological Office global model analyses and forecast fields from positions along the ER-2 flight paths during the Airborne Antarctic Ozone Experiment in Austral Spring 1987. A photochemical model is integrated along these trajectories using the aircraft observations to initialize constituent concentrations. The model includes additional reactions of the ClO dimer and also bromine reactions, which are thought to play a significant role in Antarctica. The model also includes heterogeneous reactions which are invoked when the air parcel passes through a polar stratospheric cloud (PSC). The existence of a PSC is determined throughout the course of the model integration from the parcel temperature and the saturated vapour pressure of water over an assumed H2O/HNO3 mixture. The air parcel temperature is used to determine the saturated vapor pressure of HNO3 over the same mixture. Mixing ratios which exceed saturation result in condensation of the excess in the model and hence lead to a reduction of the amount of gas phase NO2 available for chemical reaction.

Austin, J.↗

DOE OSTI2023

Phase Heterogeneity in Cholesterol-Containing Ternary Phospholipid Lamellar Phases

Pseudo-ternary mixtures of lamellar phase phospholipids (DPPC and brain sphingomyelin with cholesterol) were studied below T m while comparing the influence of cholesterol content, temperature, and the presence of small quantities of vitamin D binding protein (DBP) or vitamin D receptor (VDR). The measurements, conducted by X-ray diffraction (XRD) and nuclear magnetic resonance (NMR), cover a range of cholesterol concentrations (20% mol. wt to 40% mol. wt.) and physiologically relevant temperature range (294–314 K). In addition to rich intraphase behavior, data and modeling are used to approximate the lipids’ headgroup location variations under the abovementioned experimental conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Metrology for femtosecond pulsed x-ray heating in diamond anvil cell experiments at the European XFEL: Revisiting the iron phase diagram up to 150 GPa

The development of pulsed intense x-ray sources, such as free electron laser, offers new avenues for high pressure experiments. Here, we study the feasibility and metrology of x-ray heating in diamond anvil cells at the European x-ray free electron laser. This method enables one to volumetrically heat the sample while inhibiting chemical migration and probing the crystallographic structure of the sample throughout the heating with a high repetition rate. We focus our study on iron, whose phase diagram is well established up to 100 GPa, to explore the possibilities and limitations of this technique. We volumetrically heat iron samples at starting pressures ranging from 10 to 138 GPa, using the x-ray beam pulsed at 4.5 MHz in a serial pump-and-probe experimental design. Experimental challenges arise from temperature gradients within the sample, changes in temperature at the 100 ns timescale, the difficulty of direct temperature estimates, the effect of thermal pressure, and the presence of metastable crystallites due to rapid cycles of heating and cooling. Hence, we develop a multi-crystal-like data processing method that allows us to account for sample heterogeneity in probed conditions. We then calibrate our measurements using known physical properties of iron under pressure. Thermal pressure in our experiments increases from 4% of the isochoric prediction at 10 GPa to 23% at 138 GPa, and we show that our data are in agreement with most previous observations of iron in this pressure range. The method can now be implemented at higher pressures and temperatures and on materials with unknown phase diagrams.

Materials science↗

DOE OSTI2020

Mapping of Texture and Phase Fractions in Heterogeneous Stress States during Multiaxial Loading of Biomedical Superelastic NiTi

Thermoelastic deformation mechanisms in polycrystalline biomedical-grade superelastic NiTi are spatially mapped using in situ neutron diffraction during multiaxial loading and heating. The trigonal R-phase is formed from the cubic phase during cooling to room temperature and subsequently deforms in compression, tension, and torsion. The resulting R-phase variant microstructure from the variant reorientation and detwinning processes are equivalent for the corresponding strain in tension and compression, and the variant microstructure is reversible by isothermal loading. The R-phase variant microstructure is consistent between uniaxial and torsional loading when the principal stress directions of the stress state are considered (for the crystallographic directions observed here). The variant microstructure evolution is tracked and the similarity in general behavior between uniaxial and torsional loading, in spite of the implicit heterogeneous stress state associated with torsional loading, pointed to the ability of the reversible thermoelastic transformation in NiTi to accommodate stress and strain mismatch with deformation. This ability of the R-phase, despite its limited variants, to accommodate stress and strain and satisfy strain incompatibility in addition to the existing internal stresses has significance for reducing irrecoverable deformation mechanisms during loading and cycling through the phase transformation.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Scenario Planning Management Actions to Restore Cold Water Stream Habitat: Comparing Mechanistic and Statistical Modeling Approaches

ABSTRACT Under the United States Clean Water Act, states are required to periodically assess state waters to determine compliance with water quality criteria (including temperature) and then to develop total maximum daily loads (TMDLs) for impaired waters as necessary to bring them into compliance. We compared the performance of mechanistic stream temperature models (HeatSource, QUAL2K, and QUAL2Kw) applied to the mainstem of three TMDL watersheds (Middle Fork John Day, OR; Wind River, WA; South Fork Nooksack, WA) with that of spatial stream network (SSN) models applied to the full watersheds and used these to evaluate the potential effectiveness of restoration strategies. SSN models performed well with slightly lesser accuracy (RMSE = 0.47–0.87) for mainstem predictions than mechanistic models (RMSE = 0.4) but provided additional benefits to inform management, including information on spatial and temporal heterogeneity of restoration effectiveness throughout the watershed. Of the four scenarios considered (restoration of riparian zones to potential natural vegetation, channel narrowing, increasing flow by restricting irrigation withdrawals, and combined applications), riparian zone restoration was consistently the most effective in reducing temperatures at the outlet, mainstem, and throughout the watersheds. Predicted restoration effectiveness for thermal regimes varied significantly both within and among watersheds. A focus on water quality criteria exceedance only at the watershed outlet or along the mainstem reach can obscure knowledge of restoration potential for fish habitat in tributaries and headwaters, potential for creation of thermal refuge areas along the mainstem critical for maintaining migration corridors, and thermal regime heterogeneity across space and time.

Fuller, M. R.↗

DOE OSTI2022

Controlled Growth and Chemical Engineering of FeSe‐Based Superconducting Films

Abstract Chemical engineering tailors functional materials to meet the demands of physical and chemical properties, accelerating materials discovery and design in a multidisciplinary field. However, stereotyped synthetic paradigms in physical and chemical approaches obstruct the effective integration of multiple advantages of respective materials exploration methods. Solid state reaction is often considered separately with wet chemistry synthesis route, such as film growth using physical vapor deposition and hydrothermal methods. Here, the controlled growth of FeSe thin films by physical deposition techniques followed by the chemical engineering to create heterogenous interface in FeSe films via a solution‐based environment is demonstrated. The two‐step route allows an expanded crystal structure and enhanced superconducting transition temperature from 3.6 to 38 K, providing a new strategy to design functional hybrid materials.

Huang, Yulong↗

DOE OSTI2021

Colloidal metal transport in soils developing on historic coal mine spoil

Chemical weathering of pyrite via oxidative dissolution is well-known for generating Fe(III)-bearing colloids at acid mine drainage (AMD) sites; however, the potential for physical weathering of pyrite-bearing materials and subsequent release and transport of colloidal pyrite and associated trace metals has not been studied. Here, we monitored the colloidal metal transport in soil developing on abandoned coal mine spoil with a history of AMD generation to systematically study the contribution of colloids to base and trace metal transport and determine the elemental and mineralogical composition of colloids. Additionally, we collected soil pore water using lysimeters with a pore size of approximately 1.3 μm and centrifugation was used to separate the colloids from aqueous fractions. Metal concentrations of Na, Ca, Mg, K, Si, Al, Mn, Fe, Cu, and Zn were analyzed. Our results show only 14% of the total Al and Cu were present in colloidal fractions whereas 23%, 43%, and 54% of Fe, Mn, and Zn were transported in the colloidal phase, respectively. In contrast, all base metals were primarily present in the aqueous concentration with a small fraction (<10%) present in the colloidal phase. The colloidal fractions of the base metals were inferred to be associated with the concentration of clay colloids. The release of colloids exhibited possible sensitivity toward weather conditions such as alternating high temperatures and rainfall during summer (May–July) compared to fall (August–November). The morphology, elemental, and mineral composition of colloids were determined by a scanning electron microscopy equipped with energy dispersive spectroscopy (SEM-EDS) and X-ray diffraction (XRD). Colloids were dominated by phyllosilicates (biotite, muscovite, and kaolinite) with minor quartz and feldspars. Other minerals phases identified in colloidal fractions were hematite, goethite, arsenopyrite, and chalcopyrite. Colloids consisting of Fe, S, and O with structures resembling framboidal pyrite were identified, which is consistent with the non-silicates minerals identified by XRD. Our study suggests that the physical weathering of pyrite in the mine spoil can generate colloidal pyrite, which is mobilized and transported by soil pore water. Our results also indicate that these pyritic colloids are associated with toxic trace metals including Cu, Mn, and Zn. Colloid mobilization is also impacted by changes in temperature and precipitation, where clay mobilization afer rain events is favored. Further, sudden spikes in aqueous and/or colloidal concentrations may be the result of local heterogeneity within soils developing on mine spoil, indicating that further field-based work is necessary to better characterize pore-scale processes that control aqueous and colloid transport at similar sites to have a better understanding of potential contaminant transport from mine spoil systems.

58 GEOSCIENCES↗

DOE OSTI2025

An open control sequence specification to scale building demand flexibility via analytics software

For over two decades, researchers and practitioners have showcased the ability of large commercial buildings to provide grid services by shedding or shifting load. Various utility demand response (DR) and virtual power plant (VPP) programs throughout the United States are presently utilizing these demand-side resources. However, growth of these programs have been limited, in part due to the high cost necessary to integrate the DR control strategies into the building automation system (BAS). Implementing these strategies involves adjusting control sequences, necessitating dozens of hours of customized programming per building, limiting their adoption to large organizations and progressive owners. Recent efforts by researchers and industry have demonstrated the capability of energy management and information systems (EMIS), originally designed for fault detection and diagnostics, to interface with existing BAS and perform supervisory control to optimize building operations. While these approaches are quickly being adopted by industry, demand flexibility (DF) control strategies remain limited in product offerings. One of the challenges is the lack of documented best-practice DF sequences, despite the rich literature on field implementations. This paper develops a new open-specification for a zone-based temperature adjustment shed strategy for commercial building HVAC systems, describing the specification’s implementation in two EMIS tools in both experimental and field settings. Both implementations successfully reduced electric load by at least 40% on average during the called event, while maintaining temperature limits. This study’s detailed process from specification to deployment shows the potential for scalability as well as highlights challenges related to integration with heterogeneous BAS products.

Granderson, Jessica↗

DOE OSTI2026

Preliminary neutronic and thermal analysis of Inertial Fusion Energy systems with a focus on thick liquid wall concepts

This paper provides an assessment of the neutronic behavior of Inertial Fusion Energy systems using the Serpent 2 Monte Carlo code. The study explores different types of reactor concepts, including dry-wall and thick liquid wall systems. In particular, it characterizes the tritium breeding and energy multiplication performance, as well as the effect of long-term irradiation on structural materials. For this purpose, the displacement per atom (DPA) and the gas production rate in structural materials are calculated. A simplified geometry with varying geometrical parameters is used as a representation for the different kinds of devices. Additionally, the case of the HYLIFE-II concept is used to assess modeling inaccuracies arising from certain approximations. A comparison between the simplified geometry and a realistic one is performed, thanks to Serpent’s capability to run transport calculations on unstructured meshes. The study then addresses the impact of these discrepancies on the temperature distribution in the first wall using the GeN-Foam code for conjugate heat transfer analysis. The results highlight the necessity to consider the heterogeneous nature of the liquid wall, as simplified models tend to underestimate radiation damage metrics and heat loads.

Conjugate heat transfer↗

DOE OSTI2025

Stimulus-Responsive Modulation of Solvation Environments in Solid Catalysts

Liquid environments play a crucial role in the biological processes occurring in living organisms as well as in many human-made processes involving electrochemistry, photo-, and thermocatalysis. In the majority of these systems, aqueous phases are ubiquitous due to water’s natural abundance. Water molecules, however, can exert large changes in the chemical environment of catalytically active sites, altering the reaction rates, selectivity, and catalyst stability. These solvation effects induced by water molecules near catalytic sites can drastically change the energy landscape and unlock unique reaction pathways with far more favorable kinetics. In nature, living organisms couple these complex interactions with detection, communication, and actuation mechanisms to induce self-regulatory behavior, ensuring stability of the system and thus long-term durability. Extrapolating this behavior to heterogeneous catalysis is desirable because the resulting “smart materials” can potentially unlock new chemical conversion processes with higher atom efficiency, rates, and stability. The combination of polymer chemistry and heterogeneous catalysis has introduced versatile approaches for creating materials that can respond to cues in the reaction medium that alter the accessibility, intrinsic activity, and selectivity of the catalyst. To achieve this, one could combine stimulus-responsive polymers, which undergo a large volumetric phase transition in response to an external stimulus, with a solid catalyst. This chemo-mechanical response has been employed to create a variety of nanoreactor vessels with stimulus-responsive character that turn on- and off- depending on the reaction conditions. In this Account, we focus on the impact of these polymer coatings on the solvation environment around the active site and the implications of these effects on the reaction energy landscape, molecular arrangement of the solvent, electric fields at the catalyst–liquid interface, binding energy, and mobility of surface reaction intermediates. These seemingly subtle changes in solvent molecules induced by the presence of polymers can have a tremendous impact on the development of bioinspired heterogeneous catalysts, reliable chemical clocks, micro/nanoreactors, and robots. The large library of polymer chemistries offers a plethora of combinations of stimulus-responsive mechanisms (e.g., temperature, pH, light, magnetic field, solvent composition), providing the possibility of creating homeostatic catalysts à la carte.

catalysts↗

DOE OSTI2021

Multiscale Modeling of a Direct Nonoxidative Methane Dehydroaromatization Reactor with a Validated Model for Catalyst Deactivation

Due to the recent boom in shale gas production, aromatics production using direct nonoxidative methane dehydroaromatization (DHA) is being investigated extensively. However, due to rapid coke formation, catalysts in the nonoxidative methane DHA reactors get deactivated, which is one of the critical issues for the commercial success of the methane DHA process. In this paper, a model for catalyst deactivation is developed. Rate models for other DHA reactions are developed by considering the decrease in the catalyst activity with time. Due to the very fast coke formation rate on the fresh catalyst, there is coke formation immediately upon the introduction of the feed. Therefore, an algorithm is developed for estimation of the initial state of the reactor and the kinetic parameters by coupling an iterative direct substitution approach with an optimization approach. Transient experimental data from an in-house reactor are first reconciled and then used for developing the kinetic model including the coke formation model. Using the rate model, a dynamic, heterogeneous, multiscale reactor model with embedded heating is developed. Here, the model couples the catalyst pellet level model with a reactor level model. Impacts of temperature, L/D ratio, and scheduling of reactors on variability in conversion and yield with time are studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Selective Methane Oxidation to Methanol on ZnO/Cu 2 O/Cu(111) Catalysts: Multiple Site-Dependent Behaviors

Due to the abundance of natural gas in our planet, a major goal is to achieve a direct methane to methanol conversion at medium to low temperatures using mixtures of methane and oxygen. Here, we report an efficient catalyst, ZnO/Cu 2 O/Cu(111), for this process investigated using a combination of reactor testing, scanning tunneling microscopy, ambient-pressure x-ray photoemission spectroscopy, density functional calculations, and kinetic Monte Carlo simulations. The catalyst is capable of methane activation at room temperature and transforms mixtures of methane and oxygen to methanol at 450 K with a selectivity of ~30%. This performance is not seen for other heterogenous catalysts which usually require the addition of water to enable a significant conversion of methane to methanol. The unique coarse structure of the ZnO islands supported on a Cu 2 O/Cu(111) substrate provides a collection of multiple centers that display different catalytic activity during the reaction. ZnO-Cu 2 O step sites are active centers for methanol synthesis when exposed to CH 4 and O 2 due to an effective O-O bond dissociation, which enables a methane-to-methanol conversion with a reasonable selectivity. Upon addition of water, the defected O-rich ZnO sites, introduced by Zn vacancies, show superior behavior towards methane conversion and enhance the overall methanol selectivity to over 80%. Thus, in this case, the surface sites involved in a direct CH 4 → to CH 3 OH conversion are different from those engaged in methanol formation without water. Furthermore, the identification of the site-dependent behavior of ZnO/Cu 2 O/Cu(111) opens a design strategy for guiding efficient methane reforming with high methanol selectivity.

36 MATERIALS SCIENCE↗