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DOE OSTI2020

Modeling land surface processes over a mountainous rainforest in Costa Rica using CLM4.5 and CLM5

This study compares the performance of the Community Land Models (CLM4.5 and CLM5) against tower and ground measurements from a tropical montane rainforest in Costa Rica. The study site receives over 4000 mm of mean annual precipitation and has high daily levels of relative humidity. The measurement tower is equipped with eddy-covariance and vertical profile systems able to measure various micrometeorological variables, particularly in wet and complex terrain. In this work, results from point-scale simulations for both CLM4.5 and its updated version (CLM5) are compared to observed canopy flux and micrometeorological data. Both models failed to capture the effects of frequent rainfall events and mountainous topography on the variables of interest (temperatures, leaf wetness, and fluxes). Overall, CLM5 alleviates some errors in CLM4.5, but CLM5 still cannot precisely simulate a number of canopy processes for this forest. Soil, air, and canopy temperatures, as well as leaf wetness, remain too sensitive to incoming solar radiation rates despite updates to the model. As a result, daytime vapor flux and carbon flux are overestimated, and modeled temperature differences between day and night are higher than those observed. Slope effects appear in the measured average diurnal variations of surface albedo and carbon flux, but CLM5 cannot simulate these features. This study suggests that both CLMs still require further improvements concerning energy partitioning processes, such as leaf wetness process, photosynthesis model, and aerodynamic resistance model for wet and mountainous regions.

58 GEOSCIENCES↗

NASA NTRS1985

Surface Tensions and Their Variations with Temperature and Impurities

The surface tensions in this work were determined using the sessile drop technique. This method is based on a comparison of the profile of a liquid drop with the profile calculated by solving the Young-Laplace equation. The comparison can be made in several ways; the traditional Bashforth-Adams procedure was used in conjunction with recently calculated drop shape tables which virtually eliminate interpolation errors. Although previous study has found little difference in measurements with pure and oxygen doped silicon, there is other evidence suggesting that oxygen in dilute concentrations severely depresses the surface tension of silicon. The surface tension of liquid silicon in purified argon atmospheres was measured. A temperature coefficient near -0.28 mJ/square meters K was found. The experiments show a high sensitivity of the surface tension to what is believed are low concentrations of oxygen. Thus one cannot rule out some effect of low levels of oxygen in the results. However, the highest surface tension values obtained in conditions which minimized the residual oxygen pressure are in good agreement with a previous measurement in pure hydrogen. Therefore, depression of the surface tension by oxygen is insignificant in these measurements.

Hardy, S. C.↗

NASA NTRS2004

A Monte Carlo Sensitivity Analysis of CF2 and CF Radical Densities in a c-C4F8 Plasma

A Monte Carlo sensitivity analysis is used to build a plasma chemistry model for octacyclofluorobutane (c-C4F8) which is commonly used in dielectric etch. Experimental data are used both quantitatively and quantitatively to analyze the gas phase and gas surface reactions for neutral radical chemistry. The sensitivity data of the resulting model identifies a few critical gas phase and surface aided reactions that account for most of the uncertainty in the CF2 and CF radical densities. Electron impact dissociation of small radicals (CF2 and CF) and their surface recombination reactions are found to be the rate-limiting steps in the neutral radical chemistry. The relative rates for these electron impact dissociation and surface recombination reactions are also suggested. The resulting mechanism is able to explain the measurements of CF2 and CF densities available in the literature and also their hollow spatial density profiles.

Bose, Deepak↗

NASA NTRS2011

3D Reconstruction of a Rotating Erupting Prominence

A bright prominence associated with a coronal mass ejection (CME) was seen erupting from the Sun on 9 April 2008. This prominence was tracked by both the Solar Terrestrial Relations Observatory (STEREO) EUVI and COR1 telescopes, and was seen to rotate about the line of sight as it erupted; therefore, the event has been nicknamed the "Cartwheel CME." The threads of the prominence in the core of the CME quite clearly indicate the structure of a weakly to moderately twisted flux rope throughout the field of view, up to heliocentric heights of 4 solar radii. Although the STEREO separation was 48 deg, it was possible to match some sharp features in the later part of the eruption as seen in the 304 Angstrom line in EUVI and in the H alpha-sensitive bandpass of COR1 by both STEREO Ahead and Behind. These features could then be traced out in three dimensional space, and reprojected into a view in which the eruption is directed towards the observer. The reconstructed view shows that the alignment of the prominence to the vertical axis rotates as it rises up to a leading-edge height of approximately equals 2.5 solar radii, and then remains approximately constant. The alignment at 2.5 solar radii differs by about 115 deg. from the original filament orientation inferred from H alpha and EUV data, and the height profile of the rotation, obtained here for the first time, shows that two thirds of the total rotation is reached within approximately equals 0.5 solar radii above the photosphere. These features are well reproduced by numerical simulations of an unstable moderately twisted flux rope embedded in external flux with a relatively strong shear field component.

Thompson, W. T.↗

NASA NTRS2018

Optimization of Second Fault Detection Thresholds to Maximize Mission Probability of Success

In order to support manned spaceflight safety requirements, the Space Launch System (SLS) has defined program-level requirements for key systems to ensure successful operation under single fault conditions. The SLS program has also levied requirements relating to the capability of the Inertial Navigation System to detect a second fault. This detection functionality is required in order to feed abort analysis and ensure crew safety. Increases in navigation state error due to sensor faults in a purely inertial system can drive the vehicle outside of its operational as-designed environmental and performance envelope. As this performance outside of first fault detections is defined and controlled at the vehicle level, it allows for the use of system level margins to increase probability of mission success on the operational edges of the design. A top-down approach is utilized to assess vehicle sensitivity to second sensor faults. A wide range of failure scenarios in terms of both fault magnitude and time is used for assessment. The approach also utilizes a schedule to change fault detection thresholds autonomously. These individual values are optimized along a nominal trajectory in order to maximize probability of mission success in terms of system-level insertion requirements while minimizing the probability of false positives. This paper will describe an approach integrating Genetic Algorithms and Monte Carlo analysis to tune the threshold parameters to maximize vehicle resilience to second fault events over an ascent mission profile. The analysis approach and performance assessment and verification will be presented to demonstrate the applicability of this approach to second fault detection optimization to maximize mission probability of success through taking advantage of existing margin.

Anzalone, Evan J.↗

NASA NTRS2024

Investigating Zonal Asymmetries in Stratospheric Ozone Trends From Satellite Limb Observations and a Chemical Transport Model

This study investigates the origin of a zonal asymmetry in stratospheric ozone trends at northern high latitudes, identified in satellite limb observations over the past two decades. We use a merged data set consisting of ozone profiles retrieved at the University of Bremen from SCIAMACHY and OMPS-LP measurements to derive ozone trends. We also use TOMCAT chemical transport model (CTM) simulations, forced by ERA5 reanalyses, to investigate the factors that drive the asymmetry observed in the long-term changes. By studying seasonally and longitudinally resolved observation-based ozone trends, we find, especially during spring, a well-pronounced asymmetry at polar latitudes with values up to +6 % per decade over Greenland and −5 % per decade over western Russia. The control CTM simulation agrees well with these observed trends, whereas sensitivity simulations indicate that chemical mechanisms involved in the production and removal of ozone, or their changes, are unlikely to explain the observed behavior. The decomposition of TOMCAT ozone time series and ERA5 geopotential height into the first two wavenumber components shows a clear correlation between the two variables in the middle stratosphere and demonstrates a weakening and a shift in the wavenumber-1 planetary wave activity over the past two decades. Finally, the analysis of the polar vortex position and strength points to a decadal oscillation with a reversal pattern at the beginning of the century. The same is found in the ozone trend asymmetry. This further stresses the link between changes in the polar vortex position and the identified ozone trend pattern.

Instrumentation↗

DOE OSTI2021

Parametric and sensitivity analysis of a PCM-integrated wall for optimal thermal load modulation in lightweight buildings

Load modulation in buildings is becoming increasingly important due to growing disparity in energy demand during peak and off-peak hours. Integrating phase change material (PCM) in building envelopes and using a controlled precooling strategy can provide substantial thermal load modulation; however, it may greatly increase the total energy use. Previous studies have employed PCM in building envelopes primarily for energy savings and, to some extent, peak load shedding and shifting. However, the load modulation capacity of a PCM-integrated envelope has not been well explored in the literature. In this study, we perform an extensive parametric and sensitivity analysis on PCM-integrated lightweight building walls and examine the combinatory effects of various PCM parameters on thermal load modulation and wall-related heat gains in buildings. Using numerical simulations, we investigate eight PCM parameters: PCM location in the wall, transition temperature, thickness, latent heat, transition range, density, specific heat, and thermal conductivity. Here, we evaluate their impact and relative importance to achieve maximum load modulation in buildings without compromising occupants’ thermal comfort or total energy use. The results show that the optimized PCM proposed in this study can completely invert the transient heat gain profile of the wall, providing up to 70% reduction of wall-related heat gain during peak hours without a major increase in the cumulative heat gain.

42 ENGINEERING↗

NASA NTRS1977

Tropospheric ozone - Coupling transport and photochemistry

The budget of tropospheric ozone is re-examined in the light of lower observed nitrogen oxide densities and revised reaction rates. To estimate the relative importance of transport and photochemistry, model calculations are presented which determine one-dimensional vertical ozone profiles at midlatitudes for equinoctial conditions. These calculations imply that both photochemistry and transport are important in controlling the abundance of tropospheric ozone. It is estimated that photochemical processes produce about 0.6 times 10 to the eleventh and destroy about 1.4 times 10 to the eleventh tropospheric ozone molecules per sq cm per sec, while mixing processes transport about 1.4 times 10 to the eleventh ozone molecules per sq cm per sec from the stratosphere into the troposphere and ground level fluxes destroy about 0.6 times 10 to the eleventh ozone molecules per sq cm per sec. The sensitivity of our model calculations to transport parameters, key rate coefficients, and nitrogen oxide densities are discussed.

Chameides, W. L.↗

NASA NTRS1997

Steady-State and Frequency Response of a Thin-Film Heat Flux Gauge

A new and simpler design of thin-film heat flux gauge has been developed for use In high-heat-flux environments. Heat flux gauges of the same design were fabricated on three different substrates and tested. The heat flux gauge comprises a thermopile and a thermocouple junction, which measures the surface temperature. The thermopile has 40 pairs of S-type thermocouples and is covered by two thermal resistance layers. Calibration and testing of these gauges were first carried out in an arc-lamp calibration facility. Sensitivity of the gauge was discussed in terms of the relative conductivity and surface temperature. The heat flux calculated from the gauge output was In good agreement with the precalibrated standard sensor. The steady-state and the transient response characteristics of the heat flux gauge were also investigated using a carbon dioxide pulse laser as a heat source. The dynamic frequency response was evaluated in terms of the nondimensional amplitude ratio with respect to the frequency spectrum of a chopped laser bcam. The frequency response of the gauge was determined to be about 3 kHz. The temperature profiles in the thin-film heat flux gauge were obtained numerically in steady-state conditions using FLUENT and compared with the experimental results.

Fralick, Gustave C.↗

NASA NTRS2012

Quasi-Monolithic Structures for Spaceflight Using Hydroxide-Catalysis Bonding

Future space-based missions will take measurements of the universe with unprecedented results. To do this, these missions will require materials and bonding techniques with ever-increasing stability in order to make their measurements. As an example, the Laser Interferometer Space Antenna (LISA) will detect and observe gravitational waves in the 0.1 mHz to 1 Hz frequency range with strain sensitivities on the order of 10(exp -21) at its most sensitive frequency. To make these measurements, critical components such as the optical bench or telescope support structure, will need to have path-length stabilities of better than 1 pm/(square root)Hz. The baseline construction method for the LISA optical bench is to affix fused silica optical components to a Zerodur baseplate using hydroxide-catalysis bonding (HCB). HCB is a recently developed technique that allows the bonding of glasses, some metals, and silicon carbide with significant strength and stability with a bond thickness of less than a few micrometers. In addition, a wide range of surface profiles can be bonded using only a small amount of hydroxide solution. These characteristics make HCB ideal for adhering optical components in complex optical systems. In addition to being used to construct the LISA optical bench, the HCB technique shows great promise for constructing other structures such as hollow retroreflectors to be used for lunar laser ranging, or a visible nulling coronograph to be used for exo-planet detection. Here we present construction techniques that could be used to make an optical bench, hollow retroreflector, nulling coronograph, or other quasi-monolithic structures using HCB. In addition, we present dimensional stability results of an optical bench that was made using HCB, as well as HCB strength measurements.

Preston, Alix↗

DOE OSTI2024

High resolution identification and quantification of diffuse deep groundwater discharge in mountain rivers using continuous boat-mounted helium measurements

Discharge of deeply sourced groundwater to streams is difficult to locate and quantify, particularly where both discrete and diffuse discharge points exist, but diffuse discharge is one of the primary controls on solute budgets in mountainous watersheds. The noble gas helium is a unique identifier of deep groundwater discharge because groundwater with long residence times is commonly enriched in helium. In this study, a portable mass spectrometer was used to measure longitudinal variation in dissolved helium concentrations in two mountainous rivers at high spatial resolution not feasible with traditional sampling techniques. Helium profiles were then simulated using a mass-balance model to quantify longitudinal variation in groundwater discharge to the receiving rivers. Results indicate helium concentrations were enriched by multiple orders of magnitude above atmospheric equilibrium in both rivers and that this persisted for up to 18 km below observed pulse inputs in the Colorado River. Helium mass-balance models match observed longitudinal patterns with the exception of sharp initial increases in helium observed in the rivers. Increased longitudinal groundwater discharge rates correspond to mapped geologic structures in both watersheds that likely transport deep geothermal water. Models show variable sensitivity to spatial assignment of input variables representing the groundwater source, illustrating the importance of collecting data from discrete groundwater discharges where possible. The methodology shows promise for field experiments designed to assess air–water exchange rates and to quantify total groundwater discharge from a combination of discrete and diffuse sources.

Deep groundwater↗

DOE OSTI2021

Development of Time Lapse VSP Integration Workflow: A Case Study at Farnsworth CO2-EOR Project

Abstract This study aims to develop a 4D Vertical Seismic Profile (VSP) integration workflow to improve the prediction of subsurface stress changes. The selected study site is a 5-spot pattern within the ongoing CO2-EOR operations at the Farnsworth Field Unit FWU in Ochiltree County, Texas. The specific pattern has undergone extensive geological and geomechanical characterization through the acquisition of 3D seismic data, geophysical well logs, and core. This workflow constrains a numerical hydromechanical model by applying a penalty function formed between "modeled" versus "observed" time-lapse compressional and shear seismic velocity changes. Analyses of geophysical logs and ultra-sonic measurements on core exhibit measurable sensitivities to changes in both fluid saturation and mean effective stress. These data are used to develop a site-specific rock physics model and stress-velocity relationship, which inform the numerical models used to generate the "modeled" portion of the penalty function. The "observed" portion of the penalty function is provided by a novel elastic full-waveform inversion of the available 3D baseline and three monitor surveys to produce high-quality estimates of time-lapse compressional and shear seismic velocity changes. The modeling workflow accounts sequentially for fluid substitution and stress impacts. Hydrodynamic and geomechanical properties of the 3D coupled numerical model are estimated through geostatistical integration of well log and core data with 3D seismic inversion products. Changes in seismic velocities due to fluid substitution are computed using the Biot-Gassmann workflow and site-specific rock physics. Stress impacts on time-lapse seismic velocity changes are modeled from the effective stress output of the hydromechanical model and are initially based on the velocity versus effective stress relationship extracted from core mechanical testing. Based on the principle of superposition of seismic wavefields, seismic velocity changes attributed to fluid substitution and that due to changes in mean effective stress are treated as linearly additive. The modeled results are upscaled using Backus averaging to reconcile scale discrepancies between the modeled and measured datasets to formulate the penalty function. This manuscript presents the forward modeling process and concludes that for the base case, the seismic velocity changes due to mean effective stress dominates over the seismic velocity changes attributed to fluid substitution because of the extensive range of the pressure perturbations. Successful minimization of this penalty function calibrates the coupled hydrodynamic geomechanical numerical model and affirms the suitability of acoustic time-lapse measurements such as 4D-VSP for geomechanical calibration.

02 PETROLEUM↗

DOE OSTI2024

Simultaneous Thermal Analysis of Anion and Cation Exchange Resins

The decomposition reactions of one anion exchange resin (Bio-Rad AG MP-1) and one cerium-loaded cation exchange resin (DOWEX 50W-X8), both in nitrate form, were analyzed using simultaneous thermal analysis methods. Thermogravimetric analysis, dynamic scanning calorimetry, and evolved gas analysis were deployed in combination to probe the temperature profiles, reaction enthalpies, and off-gases from these resins under process-relevant temperature ranges. Analysis indicates that both resins undergo three clear phases during heating. The first is a dehydration step with prominent off-gassing of water, the second is a decomposition step with evolution of several gaseous species, and lastly is a combustion step with a large release of CO 2 . The temperature at which combustion ends varies slightly between AG MP-1 and DOWEX 50W: combustion completed at ~690°C and ~810°C, respectively. For the DOWEX cation resin, the combustion reaction showed greater sensitivity to the availability of oxygen under the test conditions. Both resins displayed broad exotherms during the combustion step of the decomposition, but the DOWEX cation resin demonstrated a 4.5 times higher specific enthalpy than that of the AG MP-1.

36 MATERIALS SCIENCE↗

NASA NTRS2014

S-NPP ATMS Instrument Prelaunch and On-Orbit Performance Evaluation

The first of a new generation of microwave sounders was launched aboard the Suomi-National Polar-Orbiting Partnership satellite in October 2011. The Advanced Technology Microwave Sounder (ATMS) combines the capabilities and channel sets of three predecessor sounders into a single package to provide information on the atmospheric vertical temperature and moisture profiles that are the most critical observations needed for numerical weather forecast models. Enhancements include size/mass/power approximately one third of the previous total, three new sounding channels, the first space-based, Nyquist-sampled cross-track microwave temperature soundings for improved fusion with infrared soundings, plus improved temperature control and reliability. This paper describes the ATMS characteristics versus its predecessor, the advanced microwave sounding unit (AMSU), and presents the first comprehensive evaluation of key prelaunch and on-orbit performance parameters. Two-year on-orbit performance shows that the ATMS has maintained very stable radiometric sensitivity, in agreement with prelaunch data, meeting requirements for all channels (with margins of ~40% for channels 1-15), and improvements over AMSU-A when processed for equivalent spatial resolution. The radiometric accuracy, determined by analysis from ground test measurements, and using on-orbit instrument temperatures, also shows large margins relative to requirements (specified as <1.0K for channels 1, 2, and 16-22 and <0.75 K for channels 3-15). A thorough evaluation of the performance of ATMS is especially important for this first proto-flight model unit of what will eventually be a series of ATMS sensors providing operational sounding capability for the U.S. and its international partners well into the next decade.

temperature↗

NASA NTRS1984

Analysis of upper stratospheric Umkehr ozone profile data for trends and the effects of stratospheric aerosols

The effect of stratospheric aerosols on Umkehr estimates of long-term ozone depletion associated with chlorofluoromethanes (CFMs) is considered in a statistical time series trend analysis. Time series models are estimated using monthly averages of Umkehr measurements made over the last 15 to 20 years. The time series regression models incorporate seasonal, trend and noise factors and an additional factor to account for the effects of atmospheric aerosols on the Umkehr measurements. The analysis indicates a statistically significant relation with atmospheric aerosol transmission in the Umkehr layers and implies that the relation is an important factor in any time series trend analysis of Umkehr data. Taking this relation into account, statistically significant negative trends were found in the Upper Umkehr layers. It is pointed out that upper stratospheric ozone could be sensitive to long-term solar variability as well as other possible influences in addition to CFM-induced effects, and therefore the cause or causes of the estimated trend cannot be unambiguously estimated using current Umkehr data.

Reinsel, G. C.↗

NASA NTRS2003

Results From Cs Activated GaN Photocathode Development for MCP Detector Systems at GSFC

We describe the development of high quantum efficiency W photocathodes for use in large area two dimensional microchannel plate based detector arrays to enable new W space astronomy missions. Future W missions will require improvements in detector sensitivity, which has the most leverage for cost-effective improvements in overall telescope/instrument sensitivity. We use new materials such as p-doped GaN, AIGaN, ZnMgO, Sic and diamond. We have currently obtained QE values > 40 % at 185 nm with Cesiated GaN, and hope to demonstrate higher values in the future. By using controlled internal fields and nano-structuring of the surfaces, we plan to provide field emission assistance for photoelectrons while maintaining their energy distinction from dark noise electrons. We will transfer these methods from GaN to ZnMgO, a new family of wide band-gap materials more compatible with microchannel plates. We also are exploring technical parameters such as doping profiles, internal and external field strengths, angle of incidence, field emission assistance, surface preparation, etc.

Norton, Tim↗

NASA NTRSDate not supplied

Understanding and Utilizing PBL Height Data from Multiple Observing Systems in the GEOS System

The accuracy of PBL height simulation is a key issue in many applications including forecasting near surface meteorology and air quality, however, it is a very challenging problem due to the lack of not only comprehensive, global Planetary Boundary Layer (PBL) observations but also a strategy and infrastructure to utilize PBL height data from a variety of sensors. Following the designation of PBL as an incubation class observable in the 2017 Decadal Survey, the PBL Incubation Study Team Report [14] made clear that “a future global PBL observing system requires modeling and data assimilation as essential components.” There is an urgent need for global modeling development in order to utilize Program of Record (POR) observations, assess their impacts, and identify gaps to be filled by future PBL missions. Our overall objective is to develop PBL data assimilation capabilities in the NASA Global Earth Observing System (GEOS), focusing on PBL height from multiple observing systems, to support the assessment and use of future PBL observations. The NASA GEOS system is composed of the GEOS global atmospheric general circulation model (AGCM) and the atmospheric data assimilation system (ADAS). The PBL parameterizations include the “Lock” K-profile scheme driven by surface and cloud-top buoyancy fluxes ([4]), and the “Louis” local scheme for stable conditions based on the Richardson number ([5]). Above the mixed layer defined by the Lock surface plume, shallow cumulus convection is represented by the mass flux scheme of [9]. Additional parameterizations are summarized in [1]. The ADAS employs the hybrid 4D Ensemble- Variational (EnVar) configuration ([15]), with the ensemble providing flow-dependent background error covariance information. The resultant analysis increments are fed back to the forecast model through the 4D incremental analysis update (IAU) approach ([11]). In this study, PBL height data are being or have been generated from radiosondes, GNSS RO, satellite (CATS, CALIPSO and ICESat-2) and ground-based (MPLNET) lidars, and wind profiler. Investigations have been conducted to specify quality marks for PBL height retrievals for the data assimilation purpose. These PBL height data have different strengths and weaknesses ([2], [3], [6], [7], [8], [10]), and the satellite PBL height data provide better global coverage and complement in-situ PBL height data. Radiosondes offer high accuracy and in situ measurement of temperature and humidity profiles, but with poor spatio-temporal sampling. The in-situ observing systems like MPLNET and wind profiler provide long history of PBL height records at each station. The GNSS RO based PBL height is retrieved based on the sharp gradients in refractivity profile that represent the fine vertical structure of temperature and moisture changes above the PBL. However, not all RO refractivity profiles reach the surface depending on location and regime, and RO refractivity retrievals can be negatively biased below 2km. The PBL height data from satellite lidars provide high resolution along track PBL height retrievals, but over land they are affected by previous day convective PBL aerosol and strongly associated with mixing layer and retrievals cannot be made below thick, attenuating clouds. A successful assimilation of PBL height data requires a thorough understanding of the observing method and the retrieval algorithm for each observing system in order to use the PBL height data from multiple observing systems properly. Due to the sensitivity of PBL height data to the observing method and choice of algorithm, it is important to use a model definition appropriate for each observation type to compute differences between PBL height data and model PBL height (OmFs). The GEOS model currently includes two PBL height definitions suitable for direct comparison with observed PBL height, and additional definitions are being added in this study. Evaluation of different model PBL height definitions is underway. Meanwhile, efforts have been made in the GEOS data assimilation system to develop PBL height data assimilation capability. PBL height data can be assimilated using two different approaches. The traditional approach is to construct an observation operator and its tangent linear and adjoint, which link control variables to PBL height data from each observing system. This observation operator can be very complicated, e.g., the lidar-based PBL height observation operator includes the backscatter lidar forward observation operator, the algorithm to derive PBL height from attenuated total backscatter, interpolation, and calculations handling the mismatch between observed and model scales. The other approach is to augment PBL height to the control variable vector, and it is adopted in this study. The latter approach was also used in previous studies, e.g., the assimilation of PBL height data from radiosonde and aircraft in the Real Time Mesoscale Analysis (RTMA) system for a dispersion modelling study ([13]); the PBL height assimilation study using lidar PBL height data at Greensburg, Kansas for a field campaign ([12]). The PBL height assimilation from multiple observing systems in this study allows us to take advantage of the diverse PBL height data that provide much better global coverage collectively under different meteorological conditions and with different temporal and spatial scales. As all the PBL heights are tightly coupled with the PBL thermodynamic variables, the strong correlations, which are provided by the 4D ensemble forecast, enable PBL height data from various sources to interact and combine coherently and provide additional information for PBL temperature and moisture fields. The results of comparisons among PBL height data from different sources and the evaluation of the model PBL height definitions with the PBL height data will be presented, and the PBL height data synergy strategies and preliminary results will also be discussed at the conference.

Y. Zhu↗

DOE OSTI2021

Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm + ][BF 4 - ] and [BMIm + ][TFSI - ] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗