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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Global Simulations of Phase State and Equilibration Time Scales of Secondary Organic Aerosols with GEOS-Chem

The phase state of secondary organic aerosols (SOA) can range from liquid through amorphous semisolid to glassy solid, which is important to consider as it influences various multiphase processes including SOA formation and partitioning, multiphase chemistry, and cloud activation. In this study, we simulate the glass transition temperature and viscosity of SOA over the globe using the global chemical transport model, GEOS-Chem. The simulated spatial distributions show that SOA at the surface exist as liquid over equatorial regions and oceans, semisolid in the midlatitude continental regions, and glassy solid over lands with low relative humidity. The predicted SOA viscosities are mostly consistent with the available measurements. In the free troposphere, SOA particles are mostly predicted to be semisolid at 850 hPa and glassy solid at 500 hPa, except over tropical regions including Amazonia, where SOA are predicted to be low viscous. Phase state also exhibits seasonal variation with a higher frequency of semisolid and solid particles in winter compared to warmer seasons. We calculate equilibration time scales of SOA partitioning (τ eq ) and effective mass accommodation coefficient (α eff ), indicating that τ eq is shorter than the chemical time step of GEOS-Chem of 20 min and αeff is close to unity for most locations at the surface level, supporting the application of equilibrium SOA partitioning. However, τ eq is prolonged and α eff is lowered over drylands and most regions in the upper troposphere, suggesting that kinetically limited growth would need to be considered for these regions in future large-scale model studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Aerosol Optical Properties at the Lulin Atmospheric Background Station in Taiwan and the Influences of Long-Range Transport of Air Pollutants

The Lulin Atmospheric Background Station (LABS, 23.47 deg. N 120.87 deg. E, 2862 m ASL) in Central Taiwan was constructed in 2006 and is the only high-altitude background station in the western Pacific region for studying the influence of continental outflow. In this study, extensive optical properties of aerosols, including the aerosol light scattering coefficient [Sigma(sub s)] and light absorption coefficient [Sigma(sub a)], were collected from 2013 to 2014. The intensive optical properties, including mass scattering efficiency [Sigma(sub s)], mass absorption efficiency [Sigma(sub a)] single scattering albedo (Omega), scattering Angstrom exponent (A), and backscattering fraction (b), were determined and investigated, and the distinct seasonal cycle was observed. The value of [Alpha(sub a)] began to increase in January and reached a maximum in April; the mean in spring was 5.89 m(exp. 2) g(exp. -1) with a standard deviation (SD) of 4.54 m(exp. 2) g(exp. -1) and a 4.48 m(exp. 2) g(exp. -1) interquartile range (IQR: 2.95-7.43 m(exp. 2) g(exp. -1). The trend was similar in [Sigma(sub a)], with a maximum in March and a monthly mean of 0.84 m(exp. 2) g(exp. -1). The peak values of Omega (Mean = 0.92, SD = 0.03, IQR: 0.90 - 0.93) and A (Mean = 2.22, SD = 0.61, IQR: 2.12 = 2.47) occurred in autumn. These annual patterns of optical properties were associated with different long-range transport patterns of air pollutants such as biomass burning (BB) aerosol in spring and potential anthropogenic emissions in autumn. The optical measurements performed at LABS during spring in 2013 were compared with those simultaneously performed at the Doi Ang Kang Meteorology Station, Chiang Mai Province, Thailand (DAK, 19.93 deg. N, 99.05 deg. E, 1536 m a.s.l.), which is located in the Southeast Asia BB source region. Furthermore, the relationships among [Sigma(sub s)], [Sigma(sub a)], and (b) were used to characterize the potential aerosol types transported to LABS during different seasons, and the data were inspected according to the HYSPLIT 5-day backward trajectories, which differentiate between different regions of air mass origin.

aerosol optical properties↗
DOE OSTI2025

Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations

This study investigates the impact of Mg and Ni doping on tritium diffusion in LiAlO 2 and LiAl 5 O 8 ceramics, that are used in tritium-producing burnable absorber rods (TPBARs). Utilizing Centipede simulations across a broad temperature range (500 K to 1250 K), we explore the interplay between defect dynamics, cluster formation, and tritium mobility. In LiAlO 2 , Mg doping significantly enhances tritium diffusivity by increasing tritium interstitial concentrations and diffusion coefficients of key species, thereby doubling the overall tritium diffusivity. Ni doping, while shifting the dominant defect to Li vacancies, maintains high tritium mobility due to the low binding energy of Li vacancy-tritium complexes, which ensures effective tritium migration. In LiAl 5 O 8 , Mg and Ni doping results in a slight reduction in the diffusion coefficients of key species, yet the dramatic increase in tritium interstitial concentrations compensates, leading to a net small increase in tritium diffusivity. In conclusion, the findings highlight the critical role of defects in tritium transport and the effect of Mg and Ni defects on the performance of these ceramics in demanding nuclear environments.

Cluster dynamics↗
DOE OSTI2021

Physicochemical Gas–Solid Sorption Properties of Geologic Materials Using Inverse Gas Chromatography

The goal of this study was to determine the physicochemical properties of a variety of geologic materials using inverse gas chromatography (IGC) by varying probe gas selection, temperature, carrier gas flow rate, and humidity. This is accomplished by measuring the level of interaction between the materials of interest and known probe gases. Identifying a material’s physicochemical characteristics can help provide a better understanding of the transport of gaseous compounds in different geologic materials or between different geological layers under various conditions. Our research in this study focused on measuring the enthalpy (heat) of adsorption, Henry’s constant, and diffusion coefficients of a suite of geologic materials, including two soil types (sandy clay-loam and loam), quartz sand, salt, and bentonite clay, with various particle sizes. The reproducibility of IGC measurements for geologic materials, which are inherently heterogeneous, was also assessed in comparison to the reproducibility for more homogeneous synthetic materials. This involved determining the variability of physicochemical measurements obtained from different IGC approaches, instruments, and researchers. For the investigated IGC-determined parameters, the need for standardization became apparent, including the need for application-relevant reference materials. The inherent physical and chemical heterogeneities of soil and many geologic materials can make the prediction of sorption properties difficult. Characterizing the properties of individual organic and inorganic components can help elucidate the primary factors influencing sorption interactions in more complex mixtures. This research examined the capabilities and potential challenges of characterizing the gas sorption properties of geologic materials using IGC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Relationship between microporous structure and light gas transport through glassy polymeric membranes revealed by molecular simulations

Microporous glassy polymers are attractive materials for gas separation membranes, due to their high permeability and tailorable selectivity, provided physical aging can be delayed. The archetypal microporous glassy polymer, PTMSP, can be blended with a hyper-crosslinked isatin–triptycene porous polymer network (PPN) to delay physical aging. However, while PPN is effective at reducing physical aging, it also affects the permeability of light gases through PTMSP. Molecular dynamics simulations were used here to shed fundamental light on the mechanisms responsible for these effects. Atomistic models are developed that satisfactorily reproduce experimental observations such as matrix density and cavity size distributions for neat PTMSP as well as for PTMSP–PPN blends. Analysis of the simulation results suggests that physical aging is delayed because the PPN inclusions slow down PTMSP relaxation while reducing the connectivity between free volume pockets. To understand how PPN inclusions affect light gas permeability, the atomistic models developed are used to probe CO 2 and CH 4 diffusion and sorption. These simulations are conducted for PTMSP matrices exhibiting varying density, towards reproducing experimental permeability data. Interrogating the simulation trajectories, it is discovered that while CH 4 travels preferentially through the free volume cavities, CO 2 preferentially interacts with the available surfaces, especially in the presence of PPN. These differences help interpret experimental observations. The transport of C 2 H 6 and H 2 S through PTMSP matrices was also investigated. These gases, and in particular H 2 S, were found to absorb within PTMSP, yielding very low diffusion coefficients. The ability to predict differences in diffusion pathways for various natural gas components unveils the possibility of engineering membranes to control permeability and selectivity towards large-scale applications.

Bao Le, Tran Thi [Univ. of Oklahoma, Norman, OK (U↗
DOE OSTI2025

Choline Chloride-Based Water-in-Salt Electrolyte for Efficient Iron Electrodeposition

Electrochemical production of iron is a promising low-cost and modular approach to replace the traditional blast furnace. Aqueous electrolytes for iron electrolysis are advantageous as they can be operated at near-ambient temperatures, but they suffer from inefficiencies due to the parasitic hydrogen evolution reaction. In this work, we identify a new water-in-salt electrolyte (WiSE) based on choline chloride (ChCl) for high coulombic efficiency (>85%) iron deposition. Electrochemical analysis of the partial current densities of iron plating and hydrogen co-evolution revealed that, at optimal WiSE compositions, water reduction is kinetically suppressed resulting in an increase in the Fe plating efficiency. Decreased coordination of water and increased coordination of choline’s alcohol group with the Fe 2+ ion were observed through 1 H NMR providing evidence that water reduction is kinetically suppressed in WiSE. Additionally, Raman spectroscopy revealed that complexation effects (with Cl – ) reduce Fe 2+ diffusion coefficients and corresponding limiting currents as the ChCl concentration is increased. This results in an optimal WiSE composition (4 M ChCl + 1 M FeCl 2 ) that provides kinetic suppression of HER but also low transport resistance to Fe plating yielding 85% coulombic efficiency at high current densities.

Sinclair, Nicholas Scott [Case Western Reserve Uni↗
NASA NTRS1980

Liquid-phase electroepitaxy - Dopant segregation

A theoretical model is presented which accounts for the dopant segregation in liquid-phase electroepitaxy in terms of dopant transport in the liquid phase (by electromigration and diffusion), the growth velocity, and the Peltier effect at the substrate-solution interface. The contribution of dopant electromigration to the magnitude of the effective segregation coefficient is dominant in the absence of convection; the contribution of the Peltier effect becomes significant only in the presence of pronounced convection. Quantitative expressions which relate the segregation coefficient to the growth parameters also permit the determination of the diffusion constant and electromigration mobility of the dopant in the liquid phase. The model was found to be in good agreement with the measured segregation characteristics of Sn in the electroepitaxial growth of GaAs from Ga-As solutions. For Sn in Ga-As solution at 900 C the diffusion constant was found to be 4 x 10 to the -5 sq cm/s and the electromigration velocity (toward the substrate with a positive polarity 2 x 10 to the -5 cm/s current density of 10 A/sq cm.

Lagowski, J.↗
NASA NTRS2000

Test-to-Test Repeatability of Results From a Subsonic Wing-Body Configuration in the National Transonic Facility

Results from three wind tunnel tests in the National Transonic Facility of a model of an advanced-technology, subsonic-transport wing-body configuration have been analyzed to assess the test-to-test repeatability of several aerodynamic parameters. The scatter, as measured by the prediction interval, in the longitudinal force and moment coefficients increases as the Mach number increases. Residual errors with and without the ESP tubes installed suggest a bias leading to lower drag with the tubes installed. Residual errors as well as average values of the longitudinal force and moment coefficients show that there are small bias errors between the different tests.

Mineck, Raymond E.↗
NASA NTRS2018

Real-Time Adaptive Drag Minimization Wind Tunnel Investigation of a Flexible Wing with Variable Camber Continuous Trailing Edge Flap System

This paper reports the results of a recently completed real-time adaptive drag minimization wind tunnel investigation of a highly flexible wing wind tunnel model equipped with the Variable Camber Continuous Trailing Flap (VCCTEF) technology at the University of Washington Aeronautical Laboratory (UWAL). The wind tunnel investigation is funded by NASA SBIR Phase II contract with Scientific Systems Company, Inc. (SSCI) and University of Washington (UW) as a subcontractor. The wind tunnel model is a sub-scale Common Research Model (CRM) wing constructed of foam core and fiberglass skin and is aeroelastically scaled to achieve a wing tip deflection of 10% of the wing semi-span which represents a typical wing tip deflection for a modern transport such as Boeing 787. The jig-shape twist of the CRM wing is optimized using a CART3D aero-structural model to achieve the minimum induced drag for the design cruise lift coefficient of 0.5. The wing is equipped with two chord wise cambered segments for each of the six span wise flap sections for a total of 12 individual flap segments that comprise the VCCTEF system. Each of the 12 flap segments is actively controlled by an electric servo-actuator. The real-time adaptive drag optimization strategy includes an on-board aerodynamic model identification, a model excitation, and a real-time drag optimization. The on-board aerodynamic model is constructed parametrically as a function of the angle of attack and flap positions to model the lift and drag coefficients of the wing. The lift coefficient models include a linear model and a second-order model. The drag coefficient models include a quadratic model and a higher-order up to 6th-order model to accurately model the drag coefficient at high angles of attack. The onboard aerodynamic model identification includes a recursive least-squares (RLS) algorithm and a batch least-squares (BLS) algorithm designed to estimate the model parameters. The model excitation method is designed to sample the input set that comprises the angle of attack and the flap positions. Three model excitation methods are developed: random excitation method, sweep method, and iterative angle-of-attack seeking method. The real-time drag optimization includes a generic algorithm developed by SSCI and several optimization methods developed by NASA which include a second-order gradient Newton-Raphson optimization method, an iterative gradient optimization method, a pseudo-inverse optimization method, an analytical optimization method, and an iterative refinement optimization method. The first wind tunnel test entry took place in September 2017. This test revealed major hardware issues and required further redesign of the flap servo mechanisms. The second test entry took place in April 2018. However, the test was not successful due to the issues with the onboard aerodynamic model identification RLS algorithm which incorrectly identified model parameters. This test also provides an experimental comparison study between the VCCTEF and a variable camber discrete trailing edge flap (VCDTEF) without the elastomer transition mechanisms. The experimental result confirms the benefit of the VCCTEF which produces lower drag by 5% than the VCDTEF. The third and final test entry took place in June 2018 after the issues with the RLS algorithm have been identified and corrected. Additional improvements were implemented. These include the BLS algorithm, the iterative angle-of-attack seeking method, the iterative gradient optimization method, and the pseudo-inverse optimization method. The test objectives were successfully demonstrated as the real-time drag optimization identifies several optimal solutions at off-design lift coefficients. The iterative gradient optimization method is found to achieve up to 4.7% drag reduction for the off-design lift coefficient of 0.7. The pseudo-inverse optimization method which does not require the drag coefficient model is found to be quite effective in reducing drag. Up to 9.4% drag reduction for the off-design lift coefficient of 0.7 is achieved with the pseudo-inverse optimization method. The wind tunnel investigation demonstrates the potential of real-time drag optimization technology. Several new capabilities are developed that could enable future adaptive wing technologies for flexible wings equipped with drag control devices such as the VCCTEF.

Drag Optimization↗
NASA NTRS1975

Calculations of the cosmic ray modulation in interplanetary space taking into account the possible dependence of the transport travel for the scattering of the particles and of the velocity of the solar winds on the angles they make with the helioequator plane: The case of isotropic diffusion

The modulation of galactic cosmic rays is studied by the magnetic heterogeneities stream on the assumption that the diffusion coefficient is reduced whereas the solar wind velocity is increased with the growth of the angle between the sun's rotation axis and the direction of solar plasma motion. The stationary plane problem of isotropic diffusion is solved as it applies to two cases: (1) with due account of particle retardation by the antiphermium mechanism; and (2) without an account of the above mechanism. This problem is solved by the grid method in the polar coordinate system. The results of the calculations are followed by a discussion of the method of solution and of the errors.

Dorman, L. I.↗
DOE OSTI2023

Prediction and Validation of Flow Properties in Porous Lattice Structures

High-porosity metal foams have been extensively studied as an attractive candidate for efficient and compact heat exchanger design. With the advancements in additive manufacturing, such foams can be manufactured with controlled topology to yield highly tailorable mechanical and transport properties. In this study, a lattice Boltzmann method (LBM)-based pore-scale model is implemented to simulate the fluid flow in additively manufactured (AM) metal foams with unit cell topologies of Cube, Face Diagonal (FD)-Cube, Tetrakaidecahedron (TKD), and Octet lattices. The pressure gradient versus average velocity profiles predicted by the LBM model were validated against in-house measurements on the AM lattice samples with the same unit cell topologies. Based on the simulation results, a novel hybrid model is proposed to accurately predict the volume averaged flow properties (permeability and inertial coefficients) of the four structures. Specifically, the linear LBM (neglecting inertial forces) is first implemented to obtain the intrinsic permeability, and then the standard LBM is applied to obtain the inertial coefficient. Convenient correlations for those flow properties as a function of porosity and fiber diameter are constructed. The effects of the AM print qualities on the flow properties are also discussed. The advantages of the hybrid model compared to the polynomial fitting approach for determining flow properties are discussed and compared quantitatively. The hybrid model and presented results are valuable for flow and thermal transport evaluation when designing new metal foams for specific applications and with different materials and topologies. Finally, the presented correlations based on pore-scale simulations can also be conveniently used in volume-averaged models to predict the macroscale flow behavior in such complex structures.

42 ENGINEERING↗
DOE OSTI2022

Simultaneously Enhancing Exciton/Charge Transport in Organic Solar Cells by an Organoboron Additive

Efficient exciton diffusion and charge transport play a vital role in advancing the power conversion efficiency (PCE) of organic solar cells (OSCs). Here, a facile strategy is presented to simultaneously enhance exciton/charge transport of the widely studied PM6:Y6-based OSCs by employing highly emissive trans-bis(dimesitylboron)stilbene (BBS) as a solid additive. BBS transforms the emissive sites from a more H-type aggregate into a more J-type aggregate, which benefits the resonance energy transfer for PM6 exciton diffusion and energy transfer from PM6 to Y6. Transient gated photoluminescence spectroscopy measurements indicate that addition of BBS improves the exciton diffusion coefficient of PM6 and the dissociation of PM6 excitons in the PM6:Y6:BBS film. Transient absorption spectroscopy measurements confirm faster charge generation in PM6:Y6:BBS. Moreover, BBS helps improve Y6 crystallization, and current-sensing atomic force microscopy characterization reveals an improved charge-carrier diffusion length in PM6:Y6:BBS. Finally, owing to the enhanced exciton diffusion, exciton dissociation, charge generation, and charge transport, as well as reduced charge recombination and energy loss, a higher PCE of 17.6% with simultaneously improved open-circuit voltage, short-circuit current density, and fill factor is achieved for the PM6:Y6:BBS devices compared to the devices without BBS (16.2%).

14 SOLAR ENERGY↗
DOE OSTI2020

Thermoelectric properties of antimony selenide hexagonal nanotubes

Antimony selenide (Sb 2 Se 3 ) is a material widely used in photodetectors and relatively new as a possible material for thermoelectric applications. Taking advantage of the new properties after nanoscale fabrication, this material shows great potential for the development of efficient low temperature thermoelectric devices. Here, for this paper, we study the synthesis, the crystal properties and the thermal and thermoelectric transport response of Sb 2 Se 3 hexagonal nanotubes (HNT) in the temperature range between 120 and 370 K. HNT have a moderate electrical conductivity ~10 2 S m -1 while maintaining a reasonable Seebeck coefficient ~430 μV K -1 at 370 K. The electrical conductivity in Sb 2 Se 3 HNT is about 5 orders of magnitude larger and its thermal conductivity one half of what is found in bulk. Moreover, the calculated figure of merit (ZT) at room temperature is the largest value reported in antimony selenide 1D structures.

36 MATERIALS SCIENCE↗
NASA NTRS1973

The photolytic stability of the Martian atmosphere.

Several recent suggestions for stabilizing the Martian atmosphere against photolysis have proved untenable. However, downward convective transport as well as a low altitude (0-35 km) aerosol, which catalyzes two-body molecular recombination reactions, can bring about such stability. The 'effective' convection velocity and 'average' two-body reaction rate coefficients required by observed abundances are evaluated. The computed profiles of CO and O at high altitude are shown to agree well with observations.

Whitten, R. C.↗
NASA NTRS1980

A model of CO-CH4 global transport/chemistry. I - Chemistry model

A simplified chemistry model was developed to incorporate the CO-CH4 chemistry into the global transport model of these compounds. CO is important because of its effects on atmospheric chemistry and is partly responsible for controlling the hydroxyl radical (OH) concentration in the troposphere. The model includes the photodissociation rate coefficients expressed as functions of solar zenith angle and altitude, and it was applied to determine the sensitivity of the OH concentration to trace gaseous species, such as NOx, O3, and H2O. Also, the concentrations and diurnal variations of OH and HO2, and the contribution of individual reactions to OH generation and consumption were calculated.

Peters, L. K.↗
NASA NTRS1985

Momentum-dependent diffusive particle acceleration in modified shock fronts

In the presently derived analytic solutions of the steady transport equation for diffusive particle acceleration in a modified, planar shock front having free escape boundaries, the fluid velocity profile through the shock transition decreases monotonically between the upstream and downstream boundaries. The spatial diffusion coefficient's spatial dependence is linked to that of the fluid velocity profile. Attention is given to the solution corresponding to monoenergetic particle injection at the shock front, with free particle escape at finite distances both upstream and downstream of the shock. The accelerated particle spectrum is dominated at high energies by an exponential cutoff, due to the competition between acceleration by the first-order Fermi mechanism and particle loss through the free escape boundaries.

Webb, G. M.↗
NASA NTRS1990

Flow boiling with enhancement devices for cold plate coolant channel design

The use of flow boiling for thermal energy transport is intended to provide an alternative for accommodating higher heat fluxes in commercial space systems. The objectives are to: (1) examine the variations in both the mean and local (axial and circumferential) heat transfer coefficients for a circular coolant channel with either smooth walls, spiral fins, or both spiral fins and a twisted tape; (2) examine the effects of channel diameter and subcooling; and (3) develop an improved reduction analysis and/or suggest possible heat transfer correlation of the present data. Freon-11 is the working fluid. Two-dimensional (circumferential and axial) wall temperature distributions were measured for coolant channels with the above noted internal geometries. The flow regimes which are being studied are: (1) single phase; (2) subcooled flow boiling; and (3) stratified flow boiling. The inside diameter of all test sections is near 1.0 cm. Cicumferentially averaged heat transfer coefficients at several axial locations were obtained for selected coolant channels for a mass velocity of 210 kg/sq m s, an exit pressure of 0.19 MPa (absolute), and an inlet subcooling of 20.8 C. Overall (averaged over the entire channel) heat transfer coefficients were compared for the above channel geometries. This comparison showed that the channel with large pitch spiral fins had higher heat transfer coefficients at all power levels.

Boyd, Ronald D., Sr.↗