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NASA NTRS1992

A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction

Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.

Cho, S. Y.↗

NASA NTRS1994

The physics of coronal closed-field structures

The properties of closed coronal loops are reviewed. First we discuss the main features of the static, hot loop models. In these models thermal conduction plays the dominant role in determining the temperature and density structure. Next the cool loop models and their implications for solar observations are discussed. Finally, some new theoretical results on coronal abundances are presented. It is argued that chromospheric evaporation, which is a basic feature of the hot models, can account for the observed anomalies in the coronal element abundances.

Antiochos, Spiro K.↗

NASA NTRS2013

Exploration of Impinging Water Spray Heat Transfer at System Pressures Near the Triple Point

The heat transfer of a water spray impinging upon a surface in a very low pressure environment is of interest to cooling of space vehicles during launch and re-entry, and to industrial processes where flash evaporation occurs. At very low pressure, the process occurs near the triple point of water, and there exists a transient multiphase transport problem of ice, water and water vapor. At the impingement location, there are three heat transfer mechanisms: evaporation, freezing and sublimation. A preliminary heat transfer model was developed to explore the interaction of these mechanisms at the surface and within the spray.

Heat Transfer↗

DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Model-based compositional predictions for a differential scanning calorimetry/thermogravimetric analysis-mass spectrometry system used for heat of vaporization measurements

A Differential Scanning Calorimetry/Thermogravimetric Analysis (DSC/TGA) procedure for determination of Heat of Vaporization (HOV) of fuel and surrogate fuel mixtures has been previously utilized for evaluation of oxygenate impacts on spark ignition fuels. This analysis has been further leveraged with mass spectrometry (MS) to elucidate vapor phase compositional changes during evaporation. In this study we focus on a simple system of three compounds (ethanol, n-hexane, and n-octane) to provide a model-based understanding of the evaporation process under these experimental conditions. An Aspen Plus model was set up to provide liquid and vapor phase concentration predictions during mixture evaporation using the initial mixture composition, and measured temperature and mass loss profiles from DSC/TGA experiments. Agreements between the trends of the MS ion count profiles and model composition predictions provide a degree of validation of this modeling approach that can allow the interpretation and extrapolation of DSC/TGA measurements for more complex fuel mixtures.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1988

Conduction-driven chromospheric evaporation in a solar flare

Observations of gentle chromospheric evaporation during the cooling phase of a solar flare are presented. Line profiles of the low-temperature (T of about 6 x 10 to the 6th K) coronal Mg XI line, observed with the X-Ray Polychromator on the Solar Maximum Mission, show a blueshift that persisted for several minutes after the impulsive heating phase. This result represents the first detection of an evaporation signature in a soft X-ray line formed at this low temperature. By combining the Mg XI blueshift velocity data with simultaneous measurements of the flare temperature derived from Ca XIX observations, it is demonstrated that the upward flux of enthalpy transported by this gently evaporating plasma varies linearly with the downward flux of thermal energy conducted from the corona. This relationship is consistent with models of solar flares in which thermal conduction drives chromospheric evaporation during the early part of the cooling phase.

Zarro, Dominic M.↗

NASA NTRS2008

CFD Modeling of Superheated Fuel Sprays

An understanding of fuel atomization and vaporization behavior at superheat conditions is identified to be a topic of importance in the design of modern supersonic engines. As a part of the NASA aeronautics initiative, we have undertaken an assessment study to establish baseline accuracy of existing CFD models used in the evaluation of a ashing jet. In a first attempt towards attaining this goal, we have incorporated an existing superheat vaporization model into our spray solution procedure but made some improvements to combine the existing models valid at superheated conditions with the models valid at stable (non-superheat) evaporating conditions. Also, the paper reports some validation results based on the experimental data obtained from the literature for a superheated spray generated by the sudden release of pressurized R134A from a cylindrical nozzle. The predicted profiles for both gas and droplet velocities show a reasonable agreement with the measured data and exhibit a self-similar pattern similar to the correlation reported in the literature. Because of the uncertainty involved in the specification of the initial conditions, we have investigated the effect of initial droplet size distribution on the validation results. The predicted results were found to be sensitive to the initial conditions used for the droplet size specification. However, it was shown that decent droplet size comparisons could be achieved with properly selected initial conditions, For the case considered, it is reasonable to assume that the present vaporization models are capable of providing a reasonable qualitative description for the two-phase jet characteristics generated by a ashing jet. However, there remains some uncertainty with regard to the specification of certain initial spray conditions and there is a need for experimental data on separate gas and liquid temperatures in order to validate the vaporization models based on the Adachi correlation for a liquid involving R134A.

Raju, M. S.↗

DOE OSTI2015

HOW GAS-DYNAMIC FLARE MODELS POWERED BY PETSCHEK RECONNECTION DIFFER FROM THOSE WITH AD HOC ENERGY SOURCES

Aspects of solar flare dynamics, such as chromospheric evaporation and flare light curves, have long been studied using one-dimensional models of plasma dynamics inside a static flare loop, subjected to some energy input. While extremely successful at explaining the observed characteristics of flares, all such models so far have specified energy input ad hoc, rather than deriving it self-consistently. There is broad consensus that flares are powered by magnetic energy released through reconnection. Recent work has generalized Petschek’s basic reconnection scenario, topological change followed by field line retraction and shock heating, to permit its inclusion in a one-dimensional flare loop model. Here we compare the gas dynamics driven by retraction and shocking to those from more conventional static loop models energized by ad hoc source terms. We find significant differences during the first minute, when retraction leads to larger kinetic energies and produces higher densities at the loop top, while ad hoc heating tends to rarify the loop top. The loop-top density concentration is related to the slow magnetosonic shock, characteristic of Petschek’s model, but persists beyond the retraction phase occurring in the outflow jet. This offers an explanation for observed loop-top sources of X-ray and EUV emission, with advantages over that provided by ad hoc heating scenarios. The cooling phases of the two models are, however, notably similar to one another, suggesting that observations at that stage will yield little information on the nature of energy input.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Spatial pattern of lake evaporation increases under global warming linked to regional hydroclimate change

Abstract Lakes are critical natural resources that are vulnerable to climate change. In a warmer climate, lake evaporation is projected to increase globally, but with substantial variation between regions. Here, based on ensemble projections of climate and lake models and an attribution method, we show that future lake evaporation increase is strongly modulated by regional hydroclimate change. Specifically, a drying hydroclimate will amplify evaporation increase by enlarging surface vapor pressure deficit and reducing cloud shortwave reflection. Future lake evaporation increase is amplified in tropical America, the Mediterranean and Southeast China with drier future hydroclimates, and dampened in high latitudes and the Tibetan Plateau with wetter future hydroclimates. Such spatially coupled changes in lake evaporation and hydroclimate have important implications on regional lake water balance and volume change, which can aggravate water scarcity and flood risks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Watershed modeling at the Savannah River Site (Final Report)

The overall goal of the work was the development of a watershed scale model of hydrological function for application to the US Department of Energy’s (DOE) Savannah River Site (SRS). The primary outcomes is a grid based hydrological modeling system that captures near surface runoff as well as groundwater recharge and contributions of groundwater to streams. The model includes a physically-based algorithm to capture both evaporation and transpiration from forestland.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Simulations of droplet combustion under gas turbine conditions

In various applications with recirculation, liquid droplets can be immersed in gases that may have a wide range of possible compositions, from pure air to hot combustion products. In order to gain fundamental understanding of the behaviour of individual droplets in vitiated air, numerical simulations of kerosene single droplet evaporation, autoignition, and combustion in conditions relevant to gas turbines have been performed. The droplet autoignition behaviour has been analysed in both physical and mixture fraction space for a wide range of vitiated air compositions and initial droplet diameters. Results show that the autoignition time delay decreases with increasing level of dilution with hot combustion products and decreasing initial droplet diameter. Chemistry is confined up to a radius of almost 10 initial droplet diameters and the location of autoignition is influenced by both the initial droplet diameter and the level of dilution. The time evolution of species in the gaseous phase after autoignition shows similar trends for all the diameters and dilution levels investigated here with the peak of temperature and OH mass fraction moving towards the droplet surface as a consequence of the balance between fuel production and consumption. In mixture fraction space, the location of the peaks of temperature and OH mass fraction after autoignition do not change in time whereas other intermediate species such as CH 2 O and pyrolysis products still exhibit a quite variable behaviour. The long-time flame structure has been compared with gaseous laminar counterflow simulations and, although qualitatively similar, the flame structure in the two configurations has differences with implications for flamelet combustion models used in spray combustion. The droplet evaporation, autoignition, and combustion behaviour has been summarized through a regime diagram showing the evaporation and autoignition time delays as a function of both initial droplet diameter and vitiated air dilution. This allows the identification of different states in the droplet combustion scenario and the introduction of critical values of dilution and initial droplet diameter beyond which single droplet rather than cloud combustion can occur, which can be exploited in the design of lean burn gas turbine combustion systems. In conclusion, the approach presented here can be easily extended to other conditions and fuels allowing the generation of regime diagrams for various operating conditions.

42 ENGINEERING↗

DOE OSTI2017

Heat and Mass Transfer in Cesium Evaporation from Graphite Surface in Argon

The aim of the present work is mathematical modeling of the heat and mass transfer of {sup 137}Cs under the action of low-temperature equilibrium plasma flow on sections of graphite contaminated by radionuclides. The methods of investigation are calculation of the temperature and mass rate of evaporation of radiocesium by solving a system of quasi-homogeneous nonstationary heat conduction equations with boundary conditions of the first and third kind, which take account of mass transfer, by means of finite-difference elements using the ANSYS package.

42 ENGINEERING↗

DOE OSTI2016

Groundwater Remediation in a Flood plain Aquifer at Shiprock, New Mexico - 16097

The Shiprock, New Mexico, Disposal Site is the location of a former uranium and vanadium ore-processing mill that operated from 1954 to 1968. During milling years, tailings leachate and other mill-related liquids migrated into underlying sediments, resulting in the contamination of groundwater beneath the river terrace containing the mill and a nearby flood plain alluvial aquifer adjacent to the San Juan River. The US DOE Office of Legacy Management manages the site and is implementing the current groundwater remedy for the flood plain area, consisting of natural flushing supplemented by extraction of alluvial groundwater to accelerate reduction in contaminant concentrations. The alluvial aquifer contains elevated concentrations of sulfate, uranium, and nitrate derived largely from the historical eastward migration of groundwater through terrace alluvium and underlying bedrock to the flood plain. The bedrock formation beneath the entire Shiprock site is Mancos shale, which forms an escarpment that separates the terrace from the flood plain. Contamination in the flood plain alluvial aquifer is influenced by a dynamic flow system that changes seasonally and from year to year. Simulations with a flood plain flow model based on monitored groundwater levels and coincident river-surface elevations show that background groundwater flow, unaffected by remediation pumping, is characterized by distinct hydraulic conditions for three separate periods each year. During months of low river flow in winter and early spring, river losses to the aquifer create a large hypo-rheic zone in the south half of the flood plain. Simultaneously, recharge of continually flowing surface water emptying onto the north half of the flood plain from Bob Lee Wash creates divergent, radial flow from the wash outlet and diverts northwestward-migrating contaminant plumes to the northeast where they discharge to the river. Subsequent bank storage processes in May and June from high snow melt runoff change background flow directions, increasing the spread of contamination in the alluvium. From mid-summer through fall, river flows are typically similar in value to those observed prior to the onset of snow melt, but groundwater elevations in the aquifer are noticeably lower than water levels observed in winter and early spring and may induce river losses to the aquifer. Several different contaminant sources have impacted the alluvial aquifer. Much of the contamination originated as tailings leachate and raffinate wastewater that infiltrated the terrace subsurface and eventually reached the flood plain at the escarpment. Additional sources of contamination in the aquifer included discharge of mill effluent to Bob Lee Wash and a pond at the base of the escarpment, and aqueous mobilization of solid-phase contamination in the form of windblown deposits and contaminants adsorbed to alluvial sediments. The degree to which remnant, secondary-source processes, such as leaching of solid-phase deposits and discharge of terrace groundwater across the escarpment, contribute to existing contaminant plumes is uncertain. The flood plain remediation system consists of two groundwater extraction wells, pumping from two horizontal wells placed in trenches near the base of the escarpment, a sump collecting discharges from seeps in the escarpment wall, and discharge of collected water to an evaporation pond on the terrace. Flow-model simulations indicate that most contaminated areas are captured by remediation pumping, resulting in several zones of freshwater between the river and the escarpment. Despite the highly transient nature of groundwater flow beneath the flood plain and the varied contaminant sources, initiation of remediation pumping in 2003 and coordinated operation of the system's various components have successfully removed large amounts of contaminant mass and helped prevent discharge of contaminated groundwater to the river. The percentage reductions of dissolved sulfate, uranium, and nitrate mass in the aquifer estimated for the first 9 years of remediation range from 40% to 72%. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Using ARM Observations to Evaluate Climate Model Simulations of Land-Atmosphere Coupling on the U.S. Southern Great Plains

Several independent measurements of warm-season soil moisture and surface atmospheric variables recorded at the ARM Southern Great Plains (SGP) research facility are used to estimate the terrestrial component of land-atmosphere coupling (LAC) strength and its regional uncertainty. The observations reveal substantial variation in coupling strength, as estimated from three soil moisture measurements at a single site, as well as across six other sites having varied soil and land cover types. The observational estimates then serve as references for evaluating SGP terrestrial coupling strength in the Community Atmospheric Model coupled to the Community Land Model. These coupled model components are operated in both a free-running mode and in a controlled configuration, where the atmospheric and land states are reinitialized daily, so that they do not drift very far from observations. Although the controlled simulation deviates less from the observed surface climate than its free-running counterpart, the terrestrial LAC in both configurations is much stronger and displays less spatial variability than the SGP observational estimates. Preliminary investigation of vegetation leaf area index (LAI) substituted for soil moisture suggests that the overly strong coupling between model soil moisture and surface atmospheric variables is associated with too much evaporation from bare ground and too little from the vegetation cover. Lastly, these results imply that model surface characteristics such as LAI, as well as the physical parameterizations involved in the coupling of the land and atmospheric components, are likely to be important sources of the problematical LAC behaviors.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Deposition of Colloidal Particles during the Evaporation of Sessile Drops: Dilute Colloidal Dispersions

The deposition of colloidal silica particles during the evaporation of sessile drops on a smooth substrate has been modeled by the simultaneous solution of the Navier–Stokes equations, the convective-diffusive equation for particles, and the diffusion equation for evaporated vapor in the gas phase. Isothermal conditions were assumed. A mapping was created to show the conditions for various deposition patterns for very dilute suspensions. Based on values of the Peclet (Pe) number and Damkholer numbers (Da and Da −1 ), the effects of adsorption and desorption were discussed according to the map. Simulations were also done for suspensions with a high particle concentration to form a solid phase during the evaporation by using a packing criterion. The simulations predicted the height and width of the ring deposit near the contact line, and the results compared favorably to experimental particle deposition patterns.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Climate warming due to increasing atmospheric CO2 - Simulations with a multilayer coupled atmosphere-ocean seasonal energy balance model

The transient response of the climate to increasing CO2 is studied using a modified version of the multilayer energy balance model of Peng et al. (1982). The main characteristics of the model are described. Latitudinal and seasonal distributions of planetary albedo, latitude-time distributions of zonal mean temperatures, and latitudinal distributions of evaporation, water vapor transport, and snow cover generated from the model and derived from actual observations are analyzed and compared. It is observed that in response to an atmospheric doubling of CO2, the model reaches within 1/e of the equilibrium response of global mean surface temperature in 9-35 years for the probable range of vertical heat diffusivity in the ocean. For CO2 increases projected by the National Research Council (1983), the model's transient response in annually and globally averaged surface temperatures is 60-75 percent of the corresponding equilibrium response, and the disequilibrium increases with increasing heat diffusivity of the ocean.

Li, Peng↗

DOE OSTI2021

Land–Atmosphere Coupling at the U.S. Southern Great Plains: A Comparison on Local Convective Regimes between ARM Observations, Reanalysis, and Climate Model Simulations

Using the 9-yr warm-season observations at the Atmospheric Radiation Measurement Southern Great Plains site, in this work we assess the land–atmosphere (LA) coupling in the North American Regional Reanalysis (NARR) and two climate models: hindcasts with the Community Atmosphere Model version 5.1 by Cloud-Associated Parameterizations Testbed (CAM5-CAPT) and nudged runs with the Energy Exascale Earth System Model Atmosphere Model version 1 Regionally Refined Model (EAMv1-RRM). We focus on three local convective regimes and diagnose model behaviors using the local coupling metrics. NARR agrees well with observations except a slightly warmer and drier surface with higher downwelling shortwave radiation and lower evaporative fraction. On clear-sky days, it shows warmer and drier early-morning conditions in both models with significant underestimates in surface evaporation by EAMv1-RRM. On the majority of the ARM-observed shallow cumulus days, there is no or little low-level clouds in either model. When captured in models, the simulated shallow cumulus shows much less cloud fraction and lower cloud bases than observed. On the days with late-afternoon deep convection, models tend to present a stable early-morning lower atmosphere more frequently than the observations, suggesting that the deep convection is triggered more often by elevated instabilities. Generally, CAM5-CAPT can reproduce the local LA coupling processes to some extent due to the constrained early-morning conditions and large-scale winds. EAMv1-RRM exhibits large precipitation deficits and warm and dry biases toward mid-to-late summers, which may be an amplification through a positive LA feedback among initial atmosphere and land states, convection triggering and large-scale circulations.

58 GEOSCIENCES↗

NASA NTRS1988

Improved ground hydrology calculations for global climate models (GCMs) - Soil water movement and evapotranspiration

A physically based ground hydrology model is presented that includes the processes of transpiration, evaporation from intercepted precipitation and dew, evaporation from bare soil, infiltration, soil water flow, and runoff. Data from the Goddard Institute for Space Studies GCM were used as inputs for off-line tests of the model in four 8 x 10 deg regions, including Brazil, Sahel, Sahara, and India. Soil and vegetation input parameters were caculated as area-weighted means over the 8 x 10 deg gridbox; the resulting hydrological quantities were compared to ground hydrology model calculations performed on the 1 x 1 deg cells which comprise the 8 x 10 deg gridbox. Results show that the compositing procedure worked well except in the Sahel, where low soil water levels and a heterogeneous land surface produce high variability in hydrological quantities; for that region, a resolution better than 8 x 10 deg is needed.

Abramopoulos, F.↗