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Li, Ying

Publications and source records attributed to Li, Ying.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Solar energy protects steels against corrosion: Enhanced protection capability achieved by NiFeOx decorated BiVO4 photoanode

Highlights: • Steel corrosion is inhibited by coupling to irradiated photoanode. • NiFeO{sub x} promotes charge transfer from BiVO{sub 4} to connected steel. • BiVO{sub 4} composite photoanode decreases the self-corrosion potential of 316 steel by 256 mV. - Abstract: Coupling n-type semiconductor photoelectrode with steels provides protection from corrosion for the latter by pumping electrons produced by water oxidation reaction in a sustainable way. Although the concept of the photocathodic protection of steels has been proposed for about two decades, this technique is still far away from practical applications due to the limited protection capability. In this work, we reported that the BiVO{sub 4} photoanode significantly decreases the self-corrosion potential of 316 steel by 166 mV, and the decoration of NiFeO{sub x} films onto BiVO{sub 4} further shifts the self-corrosion potential by ∼90 mV negatively, which exhibits an excellent protection capability. The protection capability of the photoelectrode to steel is limited by the relative position of the Fermi level of the semiconducting material, and confined by the thermodynamics of the surface reactions on the semiconductor-electrolyte interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Energetic Performance of Optically Activated Aluminum/Graphene Oxide Composites

Optical ignition of solid energetic materials, which can rapidly release heat, gas, and thrust, is still challenging due to the limited light absorption and high ignition energy of typical energetic materials ( e.g., aluminum, Al). Here, we demonstrated that the optical ignition and combustion properties of micron-sized Al particles were greatly enhanced by adding only 20 wt % of graphene oxide (GO). These enhancements are attributed to the optically activated disproportionation and oxidation reactions of GO, which release heat to initiate the oxidization of Al by air and generate gaseous products to reduce the agglomeration of the composites and promote the pressure rise during combustion. More importantly, compared to conventional additives such as metal oxides nanoparticles ( e.g., WO 3 and Bi 2 O 3 ), GO has much lower density and therefore could improve energetic properties without sacrificing Al content. Finally, the results from Xe flash ignition and laser-based excitation experiments demonstrate that GO is an efficient additive to improve the energetic performance of micron-sized Al particles, enabling micron-sized Al to be ignited by optical activation and promoting the combustion of Al in air.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structure–Property of Lithium–Sulfur Nanoparticles via Molecular Dynamics Simulation

Lithium-sulfur (Li-S) batteries offer higher energy densities than most reported lithium-ion batteries. However, our understanding of Li-S battery is still largely unknown at the level of the nanoscale. Here, the structural properties of Li-S materials were investigated via molecular dynamics (MD) simulations using the ReaxFF force field. everal Li-S nanoparticles with different Li:S composition ratios (2:1 and 2:8) and various structures are studied. Our MD simulations show that, among the four structures we constructed for Li 2 S 8 nanoparticles, the core-shell structure is the most thermodynamically stable one during the charging (delithiation) process. In contrast to bulk crystal Li 2 S, we find the presence of mixed lithium sulfide and polysulfide species are common features for these Li-S (Li 2 S, Li 2 S 8 ) nanoparticles. The complex distribution of these sulfide and polysulfide speciation are dictated by both stoichiometry and local atomic structures in the nanoparticle. Finally, these findings will provide insight into further development of functionalized lithium-sulfur cathodes.

25 ENERGY STORAGE↗
DOE OSTI2018

Asparagine synthetase gene regulatory network and plant nitrogen metabolism

This DOE project concerns the molecular mechanisms by which plants coordinate carbon (C) and nitrogen (N) metabolism. Specifically, it focuses on a histone methyltransferase protein that targets C/N-metabolism genes for chromatin modifications. How the dynamic changes of chromatin regulate energy metabolism in response to developmental and environmental cues is a new area of study. We have filled this knowledge-gap with our studies of SDG8, a histone methyltransferase, that targets light, C and N metabolism genes. We aimed to understand how plants allocate C resources to assimilate inorganic N onto C-skeletons -- the most energy-intensive pathway in plants – in order to balance energy production and consumption in a changing environment. In order to achieve more C-efficient N-storage under low energy conditions, plants convert assimilated N from “reactive” Gln (C5:N2) into “inert” Asn (C4:N2) through the enzyme ASN1. To identify regulatory factors in this pathway, we used the ASN1 promoter in a genetic selection and discovered SDG8, a histone methyltransferase. We discovered that histone modification by SDG8 coordinates the expression of genes involved in energy generation (light-harvesting and C fixation) with energy consumption (N assimilation and sulfur metabolism). We used this opportunity to explore how histone modifications control energy metabolism genome-wide. Our aims focus on various levels of the regulation of energy related genes at the level of: 1) Chromatin; 2) Transcription; and 3) Metabolites of the C/N regulatory network. Specifically, we asked: 1) How does histone methylation regulate energy metabolism during the N response? 2) How does histone methylation control transcription of the energy metabolism genes? And 3) how does the histone methyltransferase SDG8 and other TF regulators affect C/N metabolism and N use efficiency? Our study indicates that N supply triggers genome-wide changes in chromatin modification via the histone methyltransferase SDG8 which impacts on gene expression, RNA processing, chlorophyll synthesis, N uptake and metabolism. Our study thus revealed a previously overlooked layer of chromatin regulation during nutrient signaling. In broad terms, our study provides a framework to understand how chromatin modifications influence responses to environmental changes and provides unique opportunities for breeding and engineering resilient crops with better performance in the current climate model. Accomplishments AIM 1 CHROMATIN: Role of histone methylation in the ASN1 energy metabolism network. This aim focuses on understanding the role of chromatin modification in response to the environment. We studied the targeting mechanism of histone methylation by SDG8, in particular the role of the CW domain in reading histone methylation status. We also began to study the effect of nitrogen-treatment on genome-wide chromatin modifications in WT and sdg8 mutant plants. AIM 2 TRANSCRIPTION: Transcription control of the ASN1 energy metabolism network. This aim investigated whether SDG8 and the histone modification it mediates affects mRNA processing. We performed genome-wide profiling that uncovered that histone methylation by SDG8 affects the co-transcriptional RNA processing of downstream genes involved in energy and photosynthesis. AIM 3 METABOLISM: A gene regulatory network controlling energy, C/N metabolism and N use efficiency. In Aim 3A, we showed that SDG8 affects the chromatin modification and expression of a transcription factor, CCT, which in turn affects the regulation of carbon responsive genes. In Aim 3B we showed that C and N metabolism is perturbed in the sdg8 mutant through differences in the chlorophyll content, free amino acids, and N uptake. Project activities In Aim 1, we uncovered that the histone methyltransferase SDG8 affects chromatin modification in response to N treatments. The N treatments causes changes in the H3K36me3 distribution off ~200 genes in WT plants, while the N-triggered changes in H3K36me3 of these genes is abrogated in the sdg8-5 mutant. The functional annotation of these 200 genes shows significant enrichment of N-related pathways. Overall, our study suggests that SDG8 mediates chromatin-level adaption of functionally relevant genes in response to changes in N. In Aim 2, we tested if SDG8 plays a role in transcriptional elongation and/or RNA processing. We detected more N-triggered isoform shifting events in the sdg8-5 mutant than in WT, which provides supports for SDG8 being required for proper RNA processing in response to N signaling. In Aim 3, we identified the gene network controlled by a CCT transcription factor under the epigenetic control of SDG8. Isoform abundance of the CCT protein is regulated by SDG8, which leads to an altered response of energy related genes to N level changes. Using physiological, metabolic and genetic approaches, we found that responses to N, including chlorophyll accumulation, N uptake and free amino acids, are altered in sdg8 mutants. Finally, this project provided training to a high school student who performed experiments on the complex interaction of photosynthesis and N availability. The student was named a semi-finalist in both the Regeneron and Siemens National Science competitions for her work.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Interplay of lattice, electronic, and spin degrees of freedom in detwinned BaFe 2 As 2 : A Raman scattering study

We report results of Raman scattering experiments on twin-free BaFe 2 As 2 with the main focus placed on understanding the influence of electronic and spin degrees of freedom on the lattice dynamics. In particular, we scrutinize the Eg modes and the As A 1g mode. Each of the two Eg phonons in the tetragonal phase is observed to split into a B 2g and a B 3g mode upon entering the orthorhombic stripe-magnetic phase. The splitting amounts to approximately 10 cm -1 and less than 5 cm -1 for the low- and the high-energy E g mode, respectively. The detailed study of the fully symmetric As mode using parallel incident and outgoing photon polarizations along either the antiferromagnetic or the ferromagnetic Fe-Fe direction reveals an anisotropic variation of the spectral weight with the energy of the exciting laser indicating a polarization-dependent resonance effect. Along with the experiments we present results from density functional theory calculations of the phonon eigenvectors, the dielectric function, and the Raman tensor elements. The comparison of theory and experiment indicates that (i) orbital-selective electronic correlations are crucial to understand the lattice dynamics and (ii) all phonon anomalies originate predominantly from the magnetic ordering and the corresponding reconstruction of the electronic bands at all energies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

A Colorimetric and Fluorescent Chemosensor of Fe{sup 3+} Based on an Asymmetrical Squarylium Dye

A novel asymmetrical squarylium-dye-based dual signaling probe was synthesized and found to exhibit colorimetric and fluorescent properties on selective binding towards Fe{sup 3+} in ethanol/water (4:1, v/v) solution. The binding constant was determined to be 7.69 × 10{sup 2} M{sup –1}, and the detection limit of SQ was 9.158 × 10{sup –6} M. Most importantly, the 1:2 stoichiometry of the host-guest complexation was confirmed by Job’s method. Moreover, the high sensing ability of the receptor towards Fe{sup 3+} was also investigated by the electrochemical technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Full-length RPB1 is required in two-step shoot regeneration

Highlights: • Mutations in RPB1 result in defects in callus formation in Arabidopsis. • Auxin gradient formation is disturbed in RPB1 mutants. • The frequency of shoot regeneration upon SIM is repressed in RPB1 mutants. • The cytokinin response receded during shoot regeneration. Regeneration is a complicated progress in plants and animals. Most multicellular organisms can regenerate new tissue when wounded, and plants excel most animals in their ability to regenerate whole new growth module from adult tissues. Regeneration in Arabidopsis includes two steps. Firstly, the explants from differentiated plant tissues such as roots or hypocotyls are induced to generate callus, then the shoots regenerate upon the callus. The phytohormone auxin and cytokinin play important parts in this process. And genes related to auxin and cytokinin siganls involved in the regeneration have been studied widely. As we reported before, in Arabidopsis the full-length CTD of RNA Polymerase II's largest subunit RPB1 is necessary in keeping normal cell cycling and maintaining stem cell niches. Here, we report that the mutants of card1s have significant defects in the regeneration progress both in the induction of callus and the formation of shoot. All the results further proved the importance of intact RPB1 from a distinctive perspective.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Projecting future climate change impacts on heat-related mortality in large urban areas in China

Highlights: • The study projects future heat-related mortality risk in 51 major cities in China. • The projections are based on high resolution climate and population projections. • Future heat mortality risk is likely to be considerable under all emission scenarios. • Climate mitigation and heat risk management are needed to reduce such risk. Global climate change is anticipated to raise overall temperatures and has the potential to increase future mortality attributable to heat. Urban areas are particularly vulnerable to heat because of high concentrations of susceptible people. As the world's largest developing country, China has experienced noticeable changes in climate, partially evidenced by frequent occurrence of extreme heat in urban areas, which could expose millions of residents to summer heat stress that may result in increased health risk, including mortality. While there is a growing literature on future impacts of extreme temperatures on public health, projecting changes in future health outcomes associated with climate warming remains challenging and underexplored, particularly in developing countries. This is an exploratory study aimed at projecting future heat-related mortality risk in major urban areas in China. We focus on the 51 largest Chinese cities that include about one third of the total population in China, and project the potential changes in heat-related mortality based on 19 different global-scale climate models and three Representative Concentration Pathways (RCPs). City-specific risk estimates for high temperature and all-cause mortality were used to estimate annual heat-related mortality over two future twenty-year time periods. We estimated that for the 20-year period in Mid-21st century (2041–2060) relative to 1970–2000, incidence of excess heat-related mortality in the 51 cities to be approximately 37,800 (95% CI: 31,300–43,500), 31,700 (95% CI: 26,200–36,600) and 25,800 (95% CI: 21,300–29,800) deaths per year under RCP8.5, RCP4.5 and RCP2.6, respectively. Slowing climate change through the most stringent emission control scenario RCP2.6, relative to RCP8.5, was estimated to avoid 12,900 (95% CI: 10,800–14,800) deaths per year in the 51 cities in the 2050s, and 35,100 (95% CI: 29,200–40,100) deaths per year in the 2070s. The highest mortality risk is primarily in cities located in the North, East and Central regions of China. Population adaptation to heat is likely to reduce excess heat mortality, but the extent of adaptation is still unclear. Future heat mortality risk attributable to exposure to elevated warm season temperature is likely to be considerable in China's urban centers, with substantial geographic variations. Climate mitigation and heat risk management are needed to reduce such risk and produce substantial public health benefits.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Predicting the glass transition temperature and viscosity of secondary organic material using molecular composition

Secondary organic aerosol (SOA) accounts for a large fraction of submicron particles in the atmosphere. SOA can occur in amorphous solid or semi-solid phase states depending on chemical composition, relative humidity (RH), and temperature. The phase transition between amorphous solid and semi-solid states occurs at the glass transition temperature ( T g ). We have recently developed a method to estimate T g of pure compounds containing carbon, hydrogen, and oxygen atoms (CHO compounds) with molar mass less than 450 g mol -1 based on their molar mass and atomic O : C ratio. In this study, we refine and extend this method for CH and CHO compounds with molar mass up to ~1100 g mol -1 using the number of carbon, hydrogen, and oxygen atoms. We predict viscosity from the T g -scaled Arrhenius plot of fragility (viscosity vs. T g / T ) as a function of the fragility parameter D . We compiled D values of organic compounds from the literature and found that D approaches a lower limit of ~10 (±1.7) as the molar mass increases. We estimated the viscosity of α -pinene and isoprene SOA as a function of RH by accounting for the hygroscopic growth of SOA and applying the Gordon–Taylor mixing rule, reproducing previously published experimental measurements very well. Sensitivity studies were conducted to evaluate impacts of T g , D , the hygroscopicity parameter ( κ ), and the Gordon–Taylor constant on viscosity predictions. The viscosity of toluene SOA was predicted using the elemental composition obtained by high-resolution mass spectrometry (HRMS), resulting in a good agreement with the measured viscosity. We also estimated the viscosity of biomass burning particles using the chemical composition measured by HRMS with two different ionization techniques: electrospray ionization (ESI) and atmospheric pressure photoionization (APPI). Due to differences in detected organic compounds and signal intensity, predicted viscosities at low RH based on ESI and APPI measurements differ by 2–5 orders of magnitude. Complementary measurements of viscosity and chemical composition are desired to further constrain RH-dependent viscosity in future studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Thermoelasticity and anomalies in the pressure dependence of phonon velocities in niobium

Compressional and shear wave velocities of polycrystalline niobium have been measured at simultaneously high pressures and temperatures up to 5.8 GPa and 1073 K, respectively, using ultrasonic interferometry in conjunction with synchrotron x-ray techniques. An anomalous pressure-induced softening behavior in the phonon velocities, probably owing to the topological change in the Fermi surface, has been observed at ~4.8 GPa during cold compression, which is supported by the elasticity data from our first-principles calculations. In contrast, both the bulk (BS) and shear (G) moduli increase with pressures but decrease with temperatures upon compression at extreme P-T up to 5.8 GPa and 1073 K. Using finite strain equation-of-state approaches, the elasticity of bulk and shear moduli and their pressure and temperature dependences are derived from the directly measured velocities and densities, yielding B S0 = 174.9(3.2) GPa, G0 = 37.1(3) GPa, ∂B S /∂P = 3.97(9), ∂G/∂P = 0.83(5), ∂B S /∂T = -0.064(7) GPa/K, and ∂G/∂T = 0.012(3) GPa/K. On the basis of the current thermoelasticity data, Debye temperature and the high-pressure melting curve of Nb are derived. The origin of the anomalies in shear behavior at high pressure might be attributed to the progressive s-d electron-transfer-induced topological changes of the Fermi surface upon compression.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A Review on Organic Polymer-Based Thermoelectric Materials

Converting heat energy directly into useable electricity by harvesting low-cost energy resources, such as solar energy and the waste heat, has attracted great interest recent years. Thermoelectricity offers a promising technology to convert heat from solar energy and to recover waste heat from industrial sectors and automobile exhausts. Classically, a number of inorganic compounds have been considered as the best thermoelectric materials. Organic materials in particular intrinsically conducting polymers had been considered as competitors of classical thermoelectric since their figure of merit has been improved several orders of magnitude in last year. In addition, the applications of thermoelectric polymers at low temperatures have shown various advantages such as easy and low cost of fabrication, light weight, and flexibility. Therefore, organic thermoelectric materials will be the best candidates to compete with inorganic materials in the future. In this review, we focused on exploring different types of organic thermoelectric materials and the factors affecting their thermoelectric properties, and discussed various strategies to improve the performance of thermoelectric materials. In addition, a review on theoretical studies of thermoelectric transport in polymers is also given.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Characterization of brominated flame retardants from e-waste components in China

Highlights: • BFRs in housing plastics and PCBs from e-waste recycling enterprises in China were systematically examined. • Both PBDEs and TBBPA were detectable in most samples. • There is an apparent decreasing trend of BFRs from housing plastics and PCBs in China. • BFRs could be transferred into the recycled products those for other purpose use. - Abstract: Many studies show that high levels of many toxic metals and persistent and bio-accumulative chemicals have been found in electronic waste (e-waste) dismantling sites and their surrounding environmental media. Both flame-retardant plastic housing materials and printed circuit boards (PCBs) could be the major contributors. However, relatively little work has focused on the use or content of toxic substances and their changing in scrap housing materials and PCBs from home appliances. This study evaluated the existence of brominated flame retardants (BFRs, including polybrominated diphenyl ethers (PBDEs) and Tetrabromobisphenol-A (TBBPA)) in housing plastics and PCBs from home appliances collected from various e-waste recyclers in China. These were then analyzed for the potential migration of BFRs from the e-waste components into their recycled products. The results show that both PBDEs and TBBPA were found with high level in most of e-waste samples, indicating that the widespread use of BFRs in home appliances are entering into the end-of-life stage. For the plastics samples, CRT TVs and LCD monitors should be given priority for the control of BFRs. Regarding PBDEs, the dominant congeners of BDE-209 in the plastics samples contributed 90.72–93.54% to the total concentrations of PBDEs, yet there are large variations for PCBs samples: BDE-28, -47, -99, and -153 were also important congeners compositions, except for BDE-209. Compared with previous studies, the BFRs concentrations in current Chinese e-waste are trending to decline. This study also found that BFRs in housing plastics and PCBs will be transferred into the recycled products with other purpose use, and the new products could have highly enriched capacities for BFRs. The obtained results could be helpful to manage e-waste and their components properly in order to minimize associated environmental and health risks of BFRs, particularly for their further reuse.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Tracking silica in Earth’s upper mantle using new sound velocity data for coesite to 5.8 GPa and 1073 K

We report the compressional and shear wave velocities for coesite have been measured simultaneously up to 5.8 GPa and 1073 K by ultrasonic interferometry for the first time. The shear wave velocity decreases with pressure along all isotherms. The resulting contrasts between coesite and stishovite reach ~34% and ~45% for P and S wave velocities, respectively, and ~64% and ~75% for their impedance at mantle conditions. The large velocity and impedance contrasts across coesite-stishovite transition imply that to generate the velocity and impedance contrasts observed at the X-discontinuity, only a small amount of silica would be required. The velocity jump dependences on silica, d(lnV P )/d(SiO 2 ) = 0.38 (wt %) -1 and d(lnV S )/d(SiO 2 ) = 0.52 (wt %) -1 , are utilized to place constraints on the amount of silica in the upper mantle and provide a geophysical approach to track mantle eclogite materials and ancient subducted oceanic slabs.

58 GEOSCIENCES↗
DOE OSTI2017

Machine Learning Force Field Parameters from Ab Initio Data

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4943 dimer electrostatic potentials and 1250 cluster interaction energies for methanol. Excellent agreement between the training data set from QM calculations and the optimized force field model was achieved. Our results were further improved by introducing an offset factor during the machine learning process to compensate for the discrepancy between the QM calculated energy and the energy reproduced by optimized force field, while maintaining the local “shape” of the QM energy surface. Throughout the machine learning process, experimental observables were not involved in the objective function, but were only used for model validation. The best model, optimized from the QM data at the DFMP2(fc)/jul-cc-pVTZ level, appears to perform even better than the original AMOEBA force field (amoeba09.prm), which was optimized empirically to match liquid properties. The present effort shows the possibility of using machine learning techniques to develop descriptive polarizable force field using only QM data. The ML/GA strategy to optimize force fields parameters described here could easily be extended to other molecular systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Biatriosporin D displays anti-virulence activity through decreasing the intracellular cAMP levels

Candidiasis has long been a serious human health problem, and novel antifungal approaches are greatly needed. During both superficial and systemic infection, C. albicans relies on a battery of virulence factors, such as adherence, filamentation, and biofilm formation. In this study, we found that a small phenolic compound, Biatriosporin D (BD), isolated from an endolichenic fungus, Biatriospora sp., displayed anti-virulence activity by inhibiting adhesion, hyphal morphogenesis and biofilm formation of C. albicans. Of note is the high efficacy of BD in preventing filamentation with a much lower dose than its MIC value. Furthermore, BD prolonged the survival of worms infected by C. albicans in vivo. Quantitative real-time PCR analysis, exogenous cAMP rescue experiments and intracellular cAMP measurements revealed that BD regulates the Ras1-cAMP-Efg1 pathway by reducing cAMP levels to inhibit the hyphal formation. Further investigation showed that BD could upregulate Dpp3 to synthesize much more farnesol, which could inhibit the activity of Cdc35 and reduce the generation of cAMP. Taken together, these findings indicate that BD stimulates the expression of Dpp3 to synthesize more farnesol that directly inhibits the Cdc35 activity, reducing intracellular cAMP and thereby disrupting the morphologic transition and attenuating the virulence of C. albicans. Our study uncovers the underlying mechanism of BD as a prodrug in fighting against pathogenic C. albicans and provides a potential application of BD in fighting clinically relevant fungal infections by targeting fungal virulence. - Highlights: • BD inhibits the filamentation of C. albicans in multiple hypha-inducing conditions. • BD can prolong the survival of nematodes infected by C. albicans. • BD stimulates the expression of Dpp3 to synthesize more farnesol. • BD reduces intracellular cAMP and regulates Ras1-cAMP-PKA pathway.

60 APPLIED LIFE SCIENCES↗