Detection of organic vapors by polymer-composite coated quartz crystal microbalance: an experimental and modeling study
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electronic nose polymer-carbon composite molecular↗
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A modeling study of ocean thermal energy conversion resource and potential environmental effects around Kailua-Kona, Hawaii
Ocean Thermal Energy Conversion (OTEC) offers a promising renewable energy solution through a heat exchange process using the temperature difference between warm surface seawater and cold deep seawater. Because accurate resource characterization is critical for the optimal design and implementation of OTEC systems, a high-resolution numerical model is employed to better characterize the OTEC resource at Kona, Hawaii. Our model provides detailed spatial and temporal variability of the thermal gradient, which is essential for assessing the viability and efficiency of OTEC systems. The model results reveal distinct patterns and dynamics not captured by existing observations or models (e.g., lower-resolution information). These findings highlight the importance of using high-resolution models for accurate predictions of thermal gradient variability, ultimately supporting more efficient and sustainable OTEC deployment. Additionally, the study investigates the impacts of mixed water discharge from OTEC plants that can cause shock to organisms living in the surface water and potentially destabilize the water column. Understanding these effects is vital for minimizing any potential negative environmental consequences and ensuring the long-term viability of OTEC operations. Further, our model improves OTEC resource characterization, which can lead to optimal design and deployment of OTEC systems. The analysis of OTEC water discharge impacts can accelerate the development of OTEC technologies, overcoming permitting/consenting challenges. These findings contribute to the broader adoption of high-resolution modeling in ocean energy resource characterization, particularly for OTEC applications.
30 DIRECT ENERGY CONVERSION↗
A modeling study of SO(x)-NO(x)-hydrocarbon plumes and their transport to the background troposphere
The behavior of a complex urban plume and its transport to the background troposphere are analyzed in terms of a model including sulfur oxide, nitrogen oxide and hydrocarbon (HC) photochemistry. A reaction mechanism consisting of 73 NO(x), SO(x) and HC reactions is employed in a model taking account of plume dilution, entrainment, deposition and the development of a diurnal mixing layer from a ground-based nocturnal inversion. When simulation results are compared with field measurements of the urban plumes leaving St. Louis and Milwaukee, and a power plant within the Milwaukee plume, the predicted concentration profiles of NO(x), SO2 and O3 are found to be in close agreement with the measurement, although agreement with the rate of transformation of SO2 to SO4(2-) is less good. Simulations made for a hypothetical urban location under a range of background concentrations and initial HC concentrations show particulate sulfate concentrations to depend strongly on the HC/NO(x) ratio, indicating that the homogeneous gas-phase transformation may occur at night.
Balko, J. A.↗
Heat pump water heater enhanced with phase change materials thermal energy storage: Modeling study
A promising solution to improve the first hour rating (FHR) of a heat pump water heater (HPWH) involves employing a secondary tank which contains phase change material (PCM) capsules. To better understand the influence of PCM thermal storage on the HPWH operational performance, a dynamic model was developed to simulate and analyze the behavior of a newly developed HPWH technology that incorporates PCM storage into a standard HPWH to optimize key parameters such as the uniform energy factor and FHR. Mathematical models of several key components of the proposed HPWH-PCM integrated thermal energy storage (TES) system, e.g., water heater tank, PCM TES tank, evaporator, compressor, and expansion valve, have been elaborated. Also, a model-based control co-simulation platform was developed to integrate a embed PCM storage HPWH dynamic model with a control model for better supporting control design, analysis, verification, and validation. The model accuracy has been validated through comparing simulation results with lab test results, with a mean average percentage error of <5.5% for most of the selected performance variables. In addition, using the developed co-simulation platform, the demand response control strategy was studied to evaluate the load flexibility of the combined HPWH-PCM storage system by shifting system power usage to outside of the 3.5 h peak load period.
25 ENERGY STORAGE↗
Multiple redox mechanisms for water-gas shift reaction on Fe 3 O 4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study
In this work, we investigated redox mechanisms for the high temperature (HT) water–gas shift reaction (WGSR) on the Fe 3 O 4 (1 1 1) surface using density functional theory (DFT) calculations and mean-field microkinetic modeling (MKM). The redox pathways branched into three Langmuir-Hinshelwood processes (LH1, LH2 and LH3) and one Mars-van-Krevelen (MVK) process (in the presence of oxygen vacancy) from multidentate binding of CO and CO 2 over four available reactive sites (Fe oct2 , Fe tet1 , Fe bridge, and O1). We found that the LH1 and LH2 processes have CO adsorption at a single iron site (Fe oct2 or Fe tet1 ), while the LH3 and MVK processes have stronger chemisorption of CO or CO 2 by both the Fe oct2 site and the O 1 site. From the mechanistic study of these reaction path, we recognized that availability of O 1 sites was key to proceed to either CO oxidation by the single site (LH1, LH2) or by the dual site (LH3, MVK). We observed that the reaction energetics were significantly different in the CO oxidation steps, where the single or dual site results in markedly different apparent activation energy (73–281 kJ/mol) and reaction rates (10 -3 –10 -10 mol∙m -2 ∙s -1 ) among the four reaction mechanisms. The utilization of mean field MKM with DFT reaction energetics helps explain the experimental debates for the catalytic reaction details as well as providing a possible direction to engineer the catalyst with higher activity.
42 ENGINEERING↗
An experiment-informed discrete element modelling study of knife milling for flexural biomass feedstocks
A discrete element method (DEM) based approach is used to study the relationships between material attributes (MAs), processing parameters (PPs), and quality attributes (QAs) for the knife milling of maize stalks. An approximate DEM shape model was conceptualized based on real maize stalks and calibrated based on experimental bending test data for flexural properties (elastic bending stiffness, elastic bending angle limit, elastoplastic ratio, etc.). DEM simulations of maize stalk comminution in a Jordan Reduction Solutions (“JRS”) knife mill were performed to investigate the relationships between the MAs (maize stalk size and breakage stress limit), PPs (impeller rotational speed), and QAs (mass throughput and output particle size distribution (PSD)). The DEM results suggest that stalk length has little influence on mass throughput and PSD, whilst stalks with larger cross sections tend to generate larger sizes of milled particles given the same breakage stress limit. Both the DEM and experimental results show that faster impeller rotation (or higher power) does not necessarily generate higher throughput or smaller output PSD, especially for maize stalks of higher breakage stress limit. The correlations between these MAs, PPs and QAs are found highly stochastic, though breakage stress limit dictates mass throughput, regardless of stalk size. The DEM-predicted output particle size tended to match the experimental data with coarse PSDs based on sieve size but showed weakened fidelity with finer material, indicating the potential for further model improvement.
09 BIOMASS FUELS↗
Modeling Study of Mesospheric Planetary Waves: Genesis and Characteristics
In preparation for the measurements from the TIMED mission and coordinated ground based observations, we discuss results for the planetary waves (PWs) that appear in our Numerical Spectral Model (NSM). The present model accounts for a tropospheric heat source in the zonal mean (m = 0), which reproduces qualitatively the observed zonal jets near the tropopause and the accompanying reversal in the latitudinal temperature variations. We discuss the PWs that are solely generated internally, i.e., without the explicit excitation sources related to tropospheric convection or topography. Our analysis shows that PWs are not produced when the zonally averaged heat source into the atmosphere is artificially suppressed, and that the PWs generally are significantly weaker when the tropospheric source is not applied. Instabilities associated with the zonal mean temperature, pressure and wind fields, which still need to be explored, are exciting PWs that have amplitudes in the mesosphere comparable to those observed. Three classes of PWs are generated in the NSM. (1) Rossby waves, (2) Rossby gravity waves propagating westward at low latitudes, and (3) Eastward propagating equatorial Kelvin waves. A survey of the PWs reveals that the largest wind amplitudes tend to occur below 80 km in the winter hemisphere, but above that altitude they occur in the summer hemisphere where the amplitudes can approach 50 meters per second. It is shown that the non-migrating tides in the mesosphere, generated by non-linear coupling between migrating tides and PWs, are significantly larger for the model with the tropospheric heat source.
Mayr, H. G.↗
Impacts of Climate Change on Surface Ozone and Intercontinental Ozone Pollution: A Multi-Model Study
The impact of climate change between 2000 and 2095 SRES A2 climates on surface ozone (O)3 and on O3 source-receptor (S-R) relationships is quantified using three coupled climate-chemistry models (CCMs). The CCMs exhibit considerable variability in the spatial extent and location of surface O3 increases that occur within parts of high NOx emission source regions (up to 6 ppbv in the annual average and up to 14 ppbv in the season of maximum O3). In these source regions, all three CCMs show a positive relationship between surface O3 change and temperature change. Sensitivity simulations show that a combination of three individual chemical processes-(i) enhanced PAN decomposition, (ii) higher water vapor concentrations, and (iii) enhanced isoprene emission-largely reproduces the global spatial pattern of annual-mean surface O3 response due to climate change (R2 = 0.52). Changes in climate are found to exert a stronger control on the annual-mean surface O3 response through changes in climate-sensitive O3 chemistry than through changes in transport as evaluated from idealized CO-like tracer concentrations. All three CCMs exhibit a similar spatial pattern of annual-mean surface O3 change to 20% regional O3 precursor emission reductions under future climate compared to the same emission reductions applied under present-day climate. The surface O3 response to emission reductions is larger over the source region and smaller downwind in the future than under present-day conditions. All three CCMs show areas within Europe where regional emission reductions larger than 20% are required to compensate climate change impacts on annual-mean surface O3.
Troposphere: constituent transport and chemistry↗
Electrostatic gating of ion transport in carbon nanotube porins: A modeling study
Carbon nanotube porins (CNTPs) are biomimetic membrane channels that demonstrate excellent biocompatibility and unique water and ion transport properties. Gating transport in CNTPs with external voltage could increase control over ion flow and selectivity. Herein, we used continuum modeling to probe the parameters that enable and further affect CNTP gating efficiency, including the size and composition of the supporting lipid membrane, slip flow in the carbon nanotube, and the intrinsic electronic properties of the nanotube. Our results show that the optimal gated CNTP device consists of a semiconducting CNTP inserted into a small membrane patch containing an internally conductive layer. Moreover, we demonstrate that the ionic transport modulated by gate voltages is controlled by the charge distribution along the CNTP under the external gate electric potential. The theoretical understanding developed in this study offers valuable guidance for the design of gated CNTP devices for nanofluidic studies, novel biomimetic membranes, and cellular interfaces in the future.
36 MATERIALS SCIENCE↗
A mesoscale modeling study of the atmospheric circulation of high southern latitudes
The meteorology of high southern latitudes during winter is simulated using a cloud-free version of The Pennsylvania State University-National Center for Atmospheric Research Mesoscale Model version 4 (MM4) with a 100-km horizontal resolution. Comparisons between idealized simulations of Antarctic with MM4 and with the mesoscale model of Parish and Waight reveal that both models produce similarly realistic velocity fields in the boundary layer. The latter model tends to produce slightly faster drainage winds over East Antarctica. The intensity of the katabatic winds produced by MM4 is sensitive to parameterizations of boundary layer fluxes. Two simulations performed with MM4 using analyses from the European Center for Medium-Range Weather Forecasts (ECMWF) for June 1988 as initial and boundary conditions. A simulation of the period from 000 UTC 2 June to 0000 UTC 8 June produces realistic synoptic phenomena including ridge development over East Antarctica, frontogenesis over the Amundsen Sea, and a katabatic surge over the Ross Ice Shelf. The simulated time-averaged fields for June 1988, particularly that of a 500-hPa height, are in good agreement with time-averaged fields analyzed by the ECMWF. The results of the simulations provide detailed features of the Antarctic winter boundary layer along the steeply sloping terrain. Highest boundary layer wind speeds averaged over the month-long simulation are approximately 20 m/s. The lack of latent heating in the simulations apparently results in some bias in the results. In particular, the cloud-free version of MM4 underpredicts the intensity of lows in the sea level pressure field.
Hines, K. M.↗
Effects of oligomerization and decomposition on the nanoparticle growth: a model study
Abstract. The rate at which freshly formed secondary aerosol particles grow is an important factor in determining their climate impacts. The growth rate of atmospheric nanoparticles may be affected by particle-phase oligomerization and decomposition of condensing organic molecules. We used the Model for Oligomerization and Decomposition in Nanoparticle Growth (MODNAG) to investigate the potential atmospheric significance of these effects. This was done by conducting multiple simulations with varying reaction-related parameters (volatilities of the involved compounds and reaction rates) using both artificial and ambient measured gas-phase concentrations of organic vapors to define the condensing vapors. While our study does not aim at providing information on any specific reaction, our results indicate that particle-phase reactions have significant potential to affect the nanoparticle growth. In simulations in which one-third of a volatility basis set bin was allowed to go through particle-phase reactions, the maximum increase in growth rates was 71 % and the decrease 26 % compared to the base case in which no particle-phase reactions were assumed to take place. These results highlight the importance of investigating and increasing our understanding of particle-phase reactions.
54 ENVIRONMENTAL SCIENCES↗
The Near Noise Field of Static Jets and Some Model Studies of Devices for Noise Reduction
An experimental study is presented of the pressure fluctuations near jet exhaust streams made during unchoked operation of a turbojet engine and a 1-inch-diameter high-temperature model jet and during choked operation of various sizes of model jets with unheated air. The tests for unchoked operation indicate a random spectrum of rather narrow band width which varies in frequency content with axial position along the jet. Pressure surveys from the model tests along lines parallel to the 15 degree jet boundary indicate that the station of greatest pressure fluctuations is determined by the jet velocity and the radial distance, with a tendency of the maximum to shift downstream as either parameter is increased. From model tests the magnitude of the fluctuations appears to increase as about the second power of jet velocity at points just outside the jet boundary and as increasingly higher powers of jet velocity as distance from the boundary is increased. A laboratory method of noise reduction with model jets was found to produce large decreases in the magnitude of the lower-frequency components of the spectra and thereby also to reduce the total radiated energy. Choked operation of model jets with unheated air indicates the appearance of a discrete-frequency component of very large magnitude. Shadowgraph records of the flow show that this condition is associated with the appearance of flow formations suggestive of partly formed toroidal vortices in the vicinity of the shocks. Elimination of these formations is found to eliminate the discrete component and thereby to reduce the overall noise level.
Lassiter, Leslie W↗
Modeling Studies of the Effects of Tropical Rainfall on Ocean-Atmosphere Interactions and Oceanic Hydrological Cycle
This research project is a joint effort of UMD/JCESS, NASA/GSFC, NOAA/PMEL and LDEO, with UMD/JCESS being the leader and LDEO being responsible for coupled modeling. Although the project as a whole is for three years, the LDEO part was terminated at the end of the second year because of a shift of focus. The detailed description of the whole project and the effort made at LDEO have been given in the two joint annual reports and the two annual reports from LDEO. Here we only provide a brief summary of what we have done here at LDEO and a list of publications that resulted partly from this project.
Chen, Dake↗
Observational and Modeling Studies of Clouds and the Hydrological Cycle
Our approach involved validating parameterizations directly against measurements from field programs, and using this validation to tune existing parameterizations and to guide the development of new ones. We have used a single-column model (SCM) to make the link between observations and parameterizations of clouds, including explicit cloud microphysics (e.g., prognostic cloud liquid water used to determine cloud radiative properties). Surface and satellite radiation measurements were used to provide an initial evaluation of the performance of the different parameterizations. The results of this evaluation will then used to develop improved cloud and cloud-radiation schemes, which were tested in GCM experiments.
Somerville, Richard C. J.↗
Environmental monitoring by electronic nose sensors: a molecular modeling study
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monitoring↗
Experimental Design for Pre-Clinical Animal Model Study in Microgravity
The Rodent Research program at NASAs Ames Research Center (ARC) has pioneered a new research capability on the International Space Station in less than four years and has progressed toward translating research to the ISS utilizing commercial rockets, collaborating with academia and science industry, and training crew for research purposes on-orbit. Animal models are the foundation of pre-clinical research to understand human diseases and evaluate new therapeutics. Advancement in alleviating ground diseases such as muscle atrophy and osteoporosis can come from the study of similar conditions that are known to occur as a result of exposure to the spaceflight environment. During the completion of the flight phase of two missions, our practices, hardware and operations evolved from tested to developed standards, which successfully translated the studies from ground to space. Results from these studies contribute to the science community via both the primary investigation and banked samples that are shared in publicly available data repository such as GeneLab. Every completed mission sets a foundation to build and design greater complexity into future research and answer questions about common human diseases on ground and in space. Here, we present methods developed for the translation of a rodent experiment to the ISS including a description of hardware and kits available for investigators and a discussion of operational constraints.
Rodent Research↗
A Model Study of the Impact of Source Gas Changes on the Stratosphere for 1850-2100
The long term stratospheric impacts due to emissions of CO2, CH4, N2O, and ozone depleting substances (ODSs) are investigated using an updated version of the Goddard two-dimensional (2D) model. Perturbation simulations with the ODSs, CO2, CH4, and N2O varied individually are performed to isolate the relative roles of these gases in driving stratospheric changes over the 1850-2100 time period. We also show comparisons with observations and the God- 40 dard Earth Observing System chemistry-climate model simulations for the time period 1970-2100 to illustrate that the 2D model captures the basic processes responsible for longterm stratospheric change. The 2D simulations indicate that prior to 1940, the 45 ozone increases due to CO2 and CH4 loading outpace the ozone losses due to increasing N2O and carbon tetrachloride (CCl4) emissions, so that ozone reaches a broad maximum during the 1920s-1930s. This preceeds the significant ozone depletion during approx. 1960-2050 driven by the ODS loading. During the latter half of the 21st century as ODS emissions diminish, CO2, N2O, and CH4 loading will all have significant impacts on global total ozone based on the IPCC AIB (medium) scenario, with CO2 having the largest individual effect. Sensitivity tests illustrate that due to the strong chemical interaction between methane and chlorine, the CH4 impact on total ozone becomes significantly more positive with larger ODS loading. The model simulations also show that changes in stratospheric temperature, Brewer-Dobson circulation (BDC), and age of air during 1850-2100 are controlled mainly by the CO2 and ODS loading. The simulated acceleration of the BDC causes the age of air to decrease by approx. 1 year from 1860-2100. The corresponding photochemical lifetimes of N2O, CFCl3, CF2Cl2, and CCl4 decrease by 11-13% during 1960-2100 due to the acceleration of the BDC, with much smaller lifetime changes 4%) caused by changes in the photochemical loss rates.
Fleming, E. L.↗
A three-D circulation model study of the radiative-dynamic coupling within the stratosphere
The role of radiative transfer processes in the general circulation of the stratosphere was studied by comparing the thermal and dynamical structure of the stratosphere as simulated by two controlled numerical experiments performed with the aid of a spectral 3-dimensional quasi-geostrophic circulation model. In the first experiment, a detailed radiative transfer model is employed to treat the longwave radiative transfer in the stratosphere. In the second experiment, longwave radiative transfer is accounted for by employing the Newtonian cooling approximation. It is found that the exchange of longwave radiation between the troposphere and lower stratosphere has a net heating effect on the lower stratosphere. It is shown that this heating effect contributes partly to the maintenance of the warm high-latitude belt in the lower stratosphere during winter and spring seasons. The strong temperature dependence of the Newtonian cooling coefficient plays an important role in determining the zonal temperatures and has a significant influence on the transmissivity of stratosphere to propagating planetary scale waves.
Ramanathan, V.↗