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Liu, Ying

Publications and source records attributed to Liu, Ying.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modeling impacts of ice-nucleating particles from marine aerosols on mixed-phase orographic clouds during 2015 ACAPEX field campaign

Abstract. A large fraction of annual precipitation over the western United States comes from wintertime orographic clouds associated with atmospheric rivers (ARs). Transported African and Asian dust and marine aerosols from the Pacific Ocean may act as ice-nucleating particles (INPs) to affect cloud and precipitation properties over the region. Here we explored the effects of INPs from marine aerosols on orographic mixed-phase clouds and precipitation at different AR stages for an AR event observed during the 2015 ACAPEX field campaign under low dust (<0.02 cm−3) conditions. Simulations were conducted using the chemistry version of the Weather Research and Forecasting Model coupled with the spectral-bin microphysics at 1 km grid spacing, with ice nucleation connected with dust and marine aerosols. By comparing against airborne and ground-based observations, accounting for marine INP effects improves the simulation of AR-precipitation. The marine INPs enhance the formation of ice and snow, leading to less shallow warm clouds but more mixed-phase and deep clouds, as well as to a large spillover effect of precipitation after AR landfall. The responses of cloud and precipitation to marine INPs vary with the AR stages, with more significant effects before AR landfall and post-AR than after AR landfall, mainly because the moisture and temperature conditions change with the AR evolution. This work suggests weather and climate models need to consider the impacts of marine INPs since their contribution is notable under low dust conditions despite the much lower relative ice nucleation efficiency of marine INPs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Concurrent Pressure-Induced Spin-State Transitions and Jahn–Teller Distortions in MnTe

Cooperative Jahn-Teller (JT) distrotion accompanied by electromagnetic-lattice coupling plays a crucial role in numerous important phenomena in materials science. The JT distortion occurring in high-spin 3d 4 and 3d 9 configurations in octahedral complexes is common, but similarly large distortion due to lifting the degeneracy of t 2g orbits has so far seldomly observed. Here we report the discovery of pressure-induced cooperative JT effect coupled with a large volume-collapse of ~12.8% and a magnetic moment collapse from S = 5/2 to S = 1/2 at ~20.9 GPa in MnTe. The first-principles calculation indicates that weakened p-d hybridization and enhanced d states localization result in lifting t 2g orbital degeneracy in Mn 2+ (d 5 ) which induced a cooperative JT effect-triggered electromagnetic-lattice coupling. Furthermore, these findings suggest a new mechanism for the cooperative JT distortion via pressure induced ligand distortion in antiferromagnetic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Reversible domain closure modulates GlnBP ligand binding affinity

Glutamine binding protein (GlnBP) is an Escherichia Coli periplasmic binding protein, which binds and carries glutamine to the inner membrane ATP-binding cassette (ABC) transporter. GlnBP binds the ligand with affinity around 0.1μM measured by isothermal titration calorimetry (ITC) and ligand binding stabilizes protein structure shown by its increase in thermodynamic stability. However, the molecular determinant of GlnBP ligand binding is not known. Electrostatic and hydrophobic interaction between GlnBP and glutamine are critical factors. We propose that the freedome of closure movement is also vital for ligand binding. In order to approve this hypothesis, we generate a series of mutants with different linker length that has different magnitude of domain closure. Mutants show different ligand binding affinity, which indicates that the propensity of domain closure determines the ligand binding affinity. Ligand binding triggers gradual ensemble conformational change. Structural changes upon ligand binding are monitored by combination of small angle x-ray scattering (SAXS) and NMR spectroscopy. Detailed structure characterization of GlnBP contributes to a better understanding of ligand binding and provides the structural basis for biosensor design.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Impacts of Large-Scale Urbanization and Irrigation on Summer Precipitation in the Mid-Atlantic Region of the United States

This study investigates how urbanization and irrigation in the United States east of the Rocky Mountains affect summer precipitation in the Mid-Atlantic region (MAR) using convection-permitting Weather Research and Forecasting model simulations with/without urbanization or irrigation. In this work, a feature tracking algorithm is used to identify precipitation from mesoscale convective systems (MCSs), isolated deep convection (IDC), and non-convective systems (NC). Overall, urbanization suppresses all three types of precipitation in the MAR by reducing water vapor content and convective available potential energy, while irrigation enhances IDC and NC precipitation but suppresses MCS precipitation. Examination of the MCS and IDC initiation locations indicates that irrigation suppresses MAR precipitation that is produced by MCSs initiated in the Great Plains and Midwest (GP) but enhances MAR precipitation from MCSs initiated locally within the region. Irrigation induces a mid-level cyclonic circulation anomaly centering in the Southeast, hindering the eastward propagation and development of MCSs from the GP.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Novel Application of Machine Learning Techniques for Rapid Source Apportionment of Aerosol Mass Spectrometer Datasets

In this work, we apply machine learning approaches sparse multinomial logistic regression to classify aerosol mass spectrometer (AMS) unit mass resolution (UMR) data followed by an ensemble regression technique for source apportionment of organic aerosols (OA). The classifier was trained on 60 well characterized laboratory and positive matrix factorization (PMF) deconvolved reference spectra to identify eight OA types. These include four laboratory-derived secondary organic aerosol (SOA) spectra, which include isoprene photooxidation SOA, isoprene epoxydiols (IEPOX) SOA, a monoterpene SOA type that includes a-pinene and ß-pinene SOA, and aromatic SOA from oxidation of naphthalene and m-xylene precursors, as well as PMF deconvolved spectra for three primary organic aerosol (POA) types, namely, hydrocarbon-like organic aerosol (HOA), biomass burning organic aerosol (BBOA), and cooking OA (COA), and a more oxidized oxygenated OA type (MO-OOA). A 5-fold cross-validation strategy, repeated 10 times, was used to assess the classifier’s performance. The classifier had high classification accuracy for COA, aromatic SOA, and isoprene SOA spectra but incorrectly classified ~9% by number of MO-OOA spectra as BBOA, 12% of BBOA spectra as HOA (and vice versa), and 18% of IEPOX-SOA spectra as aromatic SOA. Next, an ensemble regression model was trained on an artificially generated dataset consisting of mixtures of different OA types to assess its ability to predict fractional mass abundances from classification probabilities of various OA species obtained from the multinomial logistic regression classifier trained on the reference spectra. Ultimately, the proposed approach was applied for source apportionment of aircraft-based AMS measurements of OA UMR spectra during the HI-SCALE field campaign. On two representative days (May 6th and 18th, 2016), the algorithm determined that ~50-60% of OA by mass was MO-OOA, which represented a highly aged organic aerosol mixture from different sources. On both days, BBOA was determined to contribute less than 10% to OA by mass. However, on May 18th, the aromatic SOA fraction was higher compared to that on May 6th. The proposed approach is capable of rapidly analyzing AMS data in real time, making it suitable for applications where rapid source apportionment of AMS OA spectra is desirable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Microbial Community Structure and Ecological Networks during Simulation of Diatom Sinking

Microbial-mediated utilization of particulate organic matter (POM) during its downward transport from the surface to the deep ocean constitutes a critical component of the global ocean carbon cycle. However, it remains unclear as to how high hydrostatic pressure (HHP) and low temperature (LT) with the sinking particles affects community structure and network interactions of the particle-attached microorganisms (PAM) and those free-living microorganisms (FLM) in the surrounding water. In this study, we investigated microbial succession and network interactions in experiments simulating POM sinking in the ocean. Diatom-derived 13C- and 12C-labeled POM were used to incubate surface water microbial communities from the East China Sea (ECS) under pressure (temperature) of 0.1 (25 °C), 20 (4 °C), and 40 (4 °C) MPa (megapascal). Our results show that the diversity and species richness of the PAM and FLM communities decreased significantly with HHP and LT. Microbial community analysis indicated an increase in the relative abundance of Bacteroidetes at high pressure (40 MPa), mostly at the expense of Gammaproteobacteria, Alphaproteobacteria, and Gracilibacteria at atmospheric pressure. Hydrostatic pressure and temperature affected lifestyle preferences between particle-attached (PA) and free-living (FL) microbes. Ecological network analysis showed that HHP and LT enhanced microbial network interactions and resulted in higher vulnerability to networks of the PAM communities and more resilience of those of the FLM communities. Most interestingly, the PAM communities occupied most of the module hubs of the networks, whereas the FLM communities mainly served as connectors of the modules, suggesting their different ecological roles of the two groups of microbes. These results provided novel insights into how HHP and LT affected microbial community dynamics, ecological networks during POM sinking, and the implications for carbon cycling in the ocean.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Defect formation and bending properties in graphite under He atom implantation investigated by molecular dynamics method

The formation and evolution of radiation defects and their effects on bending property of a single graphite under low energy helium atom implantation have been studied at atomic scale through molecular dynamics simulations. Various simple interstitial and vacancy defects are observed during the implantation process, which is a function of incident energy and cross section of helium-carbon interaction. Large defects are observed after continuous helium atom implantations. The effects of incident energy on the density, size and distribution of defects are analyzed in detail. Furthermore, the kinetic evolution process of radiation defects at different annealing temperatures have also been simulated, including the migration, aggregation, transformation, coalescence, and self-healing. Here, the large defect clusters, crossing several carbon layers, have been confirmed to be the primary reasons that affect the bending property of graphite. All these results provide a new understanding for further applications of graphite in nuclear reactors.

Atomic implantation↗
DOE OSTI2022

Tight Coupling of Surface and In-Plant Biochemistry and Convection Governs Key Fine Particulate Components over the Amazon Rainforest

We report that throughout the troposphere over the Amazon rainforest, isoprene epoxydiol-secondary organic aerosols (IEPOX-SOA) are key components of submicrometer particle mass. IEPOX-SOA is thought to form by multiphase chemical pathways in the atmosphere, but using detailed model simulations, we show that these pathways are strongly inhibited by the solid particle phase state prevailing in the upper troposphere. We find that 2-methyltetrol gases formed by in-plant biochemical oxidation pathways, their partitioning to fine particles, and dissolution in cloud droplets can explain over 90% of IEPOX-SOA mass concentrations in the upper troposphere. In agreement with previous PM10 chiral measurements, our simulations indicate that plant biochemical processes are the dominant source of particulate 2-methyltetrols in the lower troposphere as well (>70%). Our results imply that in-plant biochemistry plays a central but previously unidentified role in aerosol processes and atmosphere-biosphere-climate interactions over the rainforest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Urbanization Amplifies Nighttime Heat Stress on Warmer Days Over the US

Abstract The impact of heat on human health is well‐recognized, with excess heat stress in urban areas (urban heat stress intensity, UHSI) adversely affecting rapidly growing urban populations. However, the physical associations of UHSI with urban heat island (UHI), urban‐induced change in moisture (UQI) and background temperature are not well understood. Multi‐year convection‐permitting simulations over the US show that UHI effect peaks during nighttime (2–5°C) but maximum UQI occurs in daytime (0.01–2 g kg −1 ), resulting in competing effects on UHSI. UHI dynamics dominate the diurnal variations in UHSI with intensified urban‐induced human discomfort during nighttime (3–5 hr day − 1 ). UHSI is very sensitive to the background temperature, especially over the southeastern US, with distinct nightime UHSI amplification of ∼0.5 hr day −1 degree − 1 rise in the background temperature. Spatial variability of UHSI is also dominated by the UHI with possible constrains from background moisture availability.

Sarangi, Chandan↗
DOE OSTI2021

Modeling Volatility-Based Aerosol Phase State Predictions in the Amazon Rainforest

Organic aerosol (OA) is a complex matrix of various constituents—fresh (primary organic aerosols—POA) and aged via oxidation (secondary organic aerosols—SOA), generated from biogenic, anthropogenic, and biomass burning sources. The viscosity of OA can be critical in influencing new particle formation, reactive uptake processes that impact evaporation-growth kinetics, and the lifetime of particles in the atmosphere. We report this work utilizes a well-defined relationship between volatility and viscosity for pure compounds, which we incorporated within the Weather Research and Forecasting Model coupled to chemistry (WRF-Chem) to simulate the phase state and viscosity of bulk OA during the dry-to-wet transition season (September–October) in the Amazon rainforest during 2014. Our simulations indicate spatial and temporal heterogeneity in aerosol phase state often not captured by global-scale models. We show the strong role of water associated with organic aerosol ($w_s$) as the dominant factor that can be used to quantitatively estimate OA viscosity. Analysis of WRF-Chem simulations across the entire atmospheric column indicates a strong inverse log-linear relationship between $w_s$ and OA viscosity with a correlation coefficient approaching 1, in the background and biomass burning-influenced conditions. At high altitudes where relative humidity (RH) and temperatures are low, our simulations indicate that OA exists in a semisolid-/solid-like phase state, consistent with previous studies. OA hygroscopicity is strongly correlated (ca. –0.8) with OA viscosity at RH ca. 30–50%, but this RH range is found mostly at low OA concentrations and the middle troposphere (ca. 6–10 km altitudes) in our simulated domain. OA hygroscopicity is uncorrelated with viscosity at higher-RH (near surface) and lower-RH (upper troposphere) regimes. At the urban site near surface, where day–night differences in RH are significant, RH is found to drive the phase state. At the background forested site near surface, where day–night RH differences are small, biomass burning-influenced OA is semisolid and a significant OA associated with background conditions is liquid-like. Simulations indicate a long tail of OA viscosity frequency distributions extending in the semisolid/solid regimes over background biogenic-influenced conditions due to the role of low-volatility OA components such as monoterpene oxidation products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A highly efficient and durable air electrode for intermediate-temperature reversible solid oxide cells

Solid oxide cells (SOCs) are considered the most efficient system for reversible conversion between chemical and electrical energy, thus having potential to be an attractive technology for a sustainable energy future. To achieve high round-trip efficiency, highly efficient and durable air electrode materials are needed to minimize energy loss associated with oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Here we report a bi-functional air electrode material, PrBa 0.9 Co 1.96 Nb 0.04 O 5+δ , demonstrating outstanding electrochemical performance (e.g., achieving peak power densities of over 1.5 and 1 W cm –2 , respectively, for Gd 0.1 Ce 0.9 O 1.95 and BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ based fuel cells at 600 °C) while maintaining excellent stability (e.g., having a degradation rate of 40 mV per 1,000 h for H 2 O electrolysis cells). Finally, the excellent property of the new electrode is attributed to the improved stability from Nb doping and the enhanced electrocatalytic activity from tuning Ba deficiency, as confirmed by experimental results and computational analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Time Evolution and Diurnal Variability of the Parametric Sensitivity of Turbine-Height Winds in the MYNN-EDMF Parameterization

The Mellor-Yamada-Nakanishi-Niino (MYNN) parameterization applied in the Weather Research and Forecasting (WRF) model has been augmented to include the Eddy-Diffusion Mass-Flux (EDMF) approach to better represent transport by boundary-layer eddies. This change includes the addition of new parameters associated with convective updrafts and boundary-layer clouds. These additions lead to new parametric sensitivities in the hub-height wind speed compared to simulations using the standard MYNN parameterization that were explored previously. This work builds on efforts focused on WRF’s MYNN parameterization by examining the sensitivity of hub-height wind speed to parameters in the MYNN-EDMF parameterization as a function of simulation lead time. Summer and winter periods were selected from the second Wind Forecast Improvement Project (WFIP2). Five sets of simulations were completed for each season, with lead times ranging from 2 to 6 days. The results show that the sensitivity to the new parameters associated with the EDMF scheme is generally small compared to other parameters, with the largest impact in convective boundary layers. The spread in the perturbed parameter ensembles was found to grow quickly over the first 8 to 19 hours in the summer simulations and 17 to 24 hours in the winter simulations with little change after that, regardless of the simulation length. A strong diurnal cycle in the parameter sensitivity was also found associated with changes in the atmospheric stability, as well as an increase in the sensitivity to the entrainment parameter used in the EDMF parameterization that is associated with increasing fractional areas covered by plumes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Large Scale Synthesis of Manganese Oxide/Reduced Graphene Oxide Composites as Anode Materials for Long Cycle Lithium Ion Batteries

Manganese oxides have been frequently used as cathodes in primary batteries. Applications of manganese oxides in secondary batteries are limited by low electrical conductivity and rapid capacity fading because of electrode pulverization and aggregation. In this study, a solid-state synthetic strategy is presented that successfully combines nanosize (~ 50 nm) nickel doped α-MnO 2 with reduced graphene oxides as highly stable composite anodes in lithium ion batteries. The synthesis approach is easy to scale up and suitable for industrial applications. Here, the rationally designed Ni-α-MnO 2 /RGO was tested in galvanostatic half coin cells for Li + charge-discharge studies. The results show that this composite maintains a high capacity of 615 mAh g -1 even after 200 cycles at a high current rate of 1 C (830 mA g -1 ), and with a high Coulombic efficiency near 99%. The anodes exhibit excellent rate capability in a wide range of rate testing from 0.2 to 10 C, without showing capacity decay. This superior anode performance is ascribed to the reduced size of α-MnO 2 domains that are well dispersed in an RGO matrix, which affords good ionic/elec. cond., low charge transfer resistance and mitigates issues of vol. expansion of the anodic active materials. This study opens up an avenue for developing the manufacturing of high-performance electrodes for real applications, such as batteries in electrical vehicles.

25 ENERGY STORAGE↗
DOE OSTI2021

Strong-coupling anisotropic s-wave superconductivity in the type-II Weyl semimetal TaIrTe 4

TaIrTe 4 is a recently discovered type-II Weyl semimetal, hosting only four Weyl points. In this work, we study the cleaved TaIrTe 4 crystal using scanning tunneling microscopy/spectroscopy and find that it also hosts a superconducting state with a transition temperature of 3.9 K. From Dynes function fitting, the superconducting phase is consistent with anisotropic s-wave pairing, with a superconducting gap of 1.31 meV. This value leads to a value of 2Δ max /k B T C = 7.81 , much larger than the 3.53 predicted by Bardeen-Cooper-Schrieffer theory for weak-coupling superconductors. The critical field is found to be 0.7 T based on the analysis of tunneling conductance as a function of magnetic field. Two types of nonmagnetic defects on the TaIrTe 4 surface are observed, neither of which induce bound states inside the superconducting gap, further supporting conventional s-wave superconductivity in the TaIrTe 4 system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗