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Yang, Jun

Publications and source records attributed to Yang, Jun.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Comparison of Three Ways to Measure Time-Dependent Densities With Quantum Simulators

Quantum algorithms are touted as a way around some classically intractable problems such as the simulation of quantum mechanics. At the end of all quantum algorithms is a quantum measurement whereby classical data is extracted and utilized. In fact, many of the modern hybrid-classical approaches are essentially quantum measurements of states with short quantum circuit descriptions. Here, we compare and examine three methods of extracting the time-dependent one-particle probability density from a quantum simulation: direct Z -measurement, Bayesian phase estimation, and harmonic inversion. We have tested these methods in the context of the potential inversion problem of time-dependent density functional theory. Our test results suggest that direct measurement is the preferable method. We also highlight areas where the other two methods may be useful and report on tests using Rigetti's quantum virtual device. This study provides a starting point for imminent applications of quantum computing.

Yang, Jun↗
DOE OSTI2020

Tailoring a Three-Phase Microenvironment for High-Performance Oxygen Reduction Reaction in Proton Exchange Membrane Fuel Cells

Despite tremendous progress in catalyst development for rate-limiting cathodic oxygen reduction reaction (ORR), reducing Pt usage while meeting performance requirements in practical proton exchange membrane fuel cells (PEMFCs) remains a challenge. The ORR in PEMFCs occurs at a catalyst–electrolyte–gas three-phase interface. A desirable interface should exhibit highly active and available catalytic sites, as well as allow efficient oxygen and proton feeding to the catalytic sites and timely removal of water to avoid interface flooding. In this work, we report the design of a three-phase microenvironment in PEFMCs, showing that carbon surface chemistry can be tuned to modulate its interaction with the ionomers and create favorable transport paths for rapid delivery of both reactants and products. With such an elaborate interfacial design, for the first time we have demonstrated PEMFCs with all key ORR catalyst performance metrics, including mass activity, rated power, and durability, surpassing the US Department of Energy targets.

25 ENERGY STORAGE↗
DOE OSTI2020

Recent developments in the PySCF program package

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. Here, we explain the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mammalian Nudix proteins cleave nucleotide metabolite caps on RNAs

We recently reported the presence of nicotinamide adenine dinucleotide (NAD)-capped RNAs in mammalian cells and a role for DXO and the Nudix hydrolase Nudt12 in decapping NAD-capped RNAs (deNADding) in cells. Analysis of 5'caps has revealed that in addition to NAD, mammalian RNAs also contain other metabolite caps including flavin adenine dinucleotide (FAD) and dephosphoCoA (dpCoA). In the present study we systematically screened all mammalian Nudix proteins for their potential deNADing, FAD cap decapping (deFADding) and dpCoA cap decapping (deCoAping) activity. We demonstrate that Nudt16 is a novel deNADding enzyme in mammalian cells. Additionally, we identified seven Nudix proteins—Nudt2, Nudt7, Nudt8, Nudt12, Nudt15, Nudt16 and Nudt19, to possess deCoAping activity in vitro. Moreover, our screening revealed that both mammalian Nudt2 and Nudt16 hydrolyze FAD-capped RNAs in vitro with Nudt16 regulating levels of FAD-capped RNAs in cells. All decapping activities identified hydrolyze the metabolite cap substrate within the diphosphate linkage. Crystal structure of human Nudt16 in complex with FAD at 2.7 Å resolution provide molecular insights into the binding and metal-coordinated hydrolysis of FAD by Nudt16. In summary, our study identifies novel cellular deNADding and deFADding enzymes and establishes a foundation for the selective functionality of the Nudix decapping enzymes on non-canonical metabolite caps.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A Highly Reversible Zn Anode with Intrinsically Safe Organic Electrolyte for Long-Cycle-Life Batteries

Dendrite has puzzled the metal anodes including Li and Zn for rechargeable batteries more than decades of years. Here we bypass this obstacle via adopting non-flammable Trimethyl Phosphate (TMP) safe organic electrolyte to build zinc ion batteries. The graphene-like form Zn deposit was gained via TMP surfactant and Zn3(PO4)2 molecular template. This novel morphology Zn anode demonstrates highly stable and reversible plating/stripping for more than 2000 hours without dendrite, and a remarkably high Coulombic efficiency (CE) of 99.57 %. Addition of Dimethyl Carbonate (DMC) to TMP enhanced the stability of Zn/Zn symmetric cells to over 5000 hours without sacrificing the CE (99.15 %) of Zn deposition/dissolution. Moreover, non-aqueous Zn-VS2 battery delivered a specific capacity of 146.6 mA h g-1 with a capacity retention of 94.38 % over 500 cycles. Excellent anodic stability, high CE and cycling stability of the full cell expands the scope for developing low cost, safe and high performance non-aqueous Zn batteries.

Naveed, Ahmad↗
DOE OSTI2019

The Anodic Role of Ni-Containing LPSO Phases During the Microgalvanic Corrosion of Mg{sub 98}Gd{sub 1.5}Ni{sub 0.5} Alloy

In the present study, the corrosion characteristics of cast Mg{sub 98}Gd{sub 1.5}Ni{sub 0.5} alloy with Ni-containing long-period stacking ordered (LPSO) structures were investigated. The results reveal that the Ni-containing LPSO phases were more active than the Mg matrix and preferentially eroded during the immersion process. This behavior indicates that the Ni-containing LPSO phases could have acted as microanodes, in contrast to the cathodic role of the Ni-free LPSO phases in other Mg alloys. Furthermore, the potential difference of approximately 600 mV between the phases accelerated the dissolution rate of the LPSO phase. Corrosion of the Mg matrix also occurred due to the inhomogeneous microstructure of the matrix. The synergetic corrosion between the Ni-containing LPSO phases and the enrichment of Cl{sup −} in the thick corrosion product films dominated the propagation of corrosion, which substantially deteriorated the corrosion resistance and accelerated the corrosion process of the Mg{sub 98}Gd{sub 1.5}Ni{sub 0.5} alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2018

OsCML16 interacts with a novel CC-NBS-LRR protein OsPi304 in the Ca2+/Mg2+ dependent and independent manner in rice

Highlights: • OsCML16 binds to both Ca{sup 2+} and Mg{sup 2+} in vitro. • OsCML16 interacts with a novel CC-NBS-LRR protein OsPi304. • OsCML16 binds to the 1-10 motif in a Ca{sup 2+}/Mg{sup 2+}-dependent manner in vitro. • OsCML16 binds to LRR domain in a Ca{sup 2+}/Mg{sup 2+}-independent manner in vitro. • OsPi304 and OsCML16 genes are induced by cold stress. In plants, many target proteins of calmodulins (CaMs) have been identified in cellular metabolism and responses. However, calmodulin-like proteins (CMLs) and their target proteins have not been discovered in stress responses in rice. In this study, a novel CC-NBS-LRR protein was obtained in screening a cold stress rice seedlings yeast cDNA library with OsCML16 as bait. Furthermore, yeast two-hybrid and BiFC assays demonstrated that the full length, CC region in the N-terminus and LRR in the C-terminus of Pi304 protein could interact with OsCML16. More interestingly, OsCML16 bound to the 1–10 motif rather than 1–14 motif in the Ca{sup 2+} or Mg{sup 2+} dependent manner in vitro. In addition, transcript levels of OsCML16 and OsPi304 were induced more markedly in Nipponbare than in 9311 under cold stress. Taken together, these data indicates that they are involved in the cold stress signaling and response in rice.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Understanding the formation of nanocomposites consisting of silver sulfide and platinum hollow nanostructures

Highlights: • Reacting core-shell [email protected] particles with Na{sub 2}S leads to hollow Pt nanostructures. • Reacting core-shell [email protected] particles with sulfur leads to Ag{sub 2}S-hPt nanocomposites. • The mechanism determining the formation of Ag{sub 2}S-hPt nanocomposites was elucidated. • Additional experiments were designed to rationalize the formation mechanism. - Abstract: Structural conversion using core-shell silver (Ag)-platinum (Pt) nanoparticles as starting materials is a promising way to produce nanocomposites consisting of silver sulfide (Ag{sub 2}S) and hollow Pt nanostructures (Ag{sub 2}S-hPtNCs). However, the mechanism behind the structural conversion process is yet to be understood. In this study, we use transmission electron microscope (TEM) as a typical tool to characterize the products formed in different structural conversion processes, and interpret the experimental observations by proposing mechanisms behind the reactions between core-shell Ag-Pt nanoparticles and sulfur precursors from different sources. We then design additional experiments to rationalize the formation mechanism we proposed. The mechanistic understanding of the structural conversion from bimetallic core-shell nanostructures to heterogeneous nanocomposites may extend the fabrication of heterogeneous nanocomposites for a given technological application.

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

Diurnal temperature range in relation to death from stroke in China

Highlights: • Stroke mortality was significantly and negatively associated with DTR. • Temperature and individual factors could modify association of DTR and stroke death. • This is the first multicity study to examine stroke death burden from DTR. Stroke is the second leading cause of death in the world. It has multiple risk factors of which some, such as ambient temperature, are less well documented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Cytoskeleton Remodeling Induces Membrane Stiffness and Stability Changes of Maturing Reticulocytes

Reticulocytes, the precursors of erythrocytes, undergo drastic alterations in cell size, shape, and deformability during maturation. Experimental evidence suggests that young reticulocytes are stiffer and less stable than their mature counterparts; however, the underlying mechanism is yet to be fully understood. Here, we develop a coarse-grained molecular-dynamics reticulocyte membrane model to elucidate how the membrane structure of reticulocytes contributes to their particular biomechanical properties and pathogenesis in blood diseases. First, we show that the extended cytoskeleton in the reticulocyte membrane is responsible for its increased shear modulus. Subsequently, we quantify the effect of weakened cytoskeleton on the stiffness and stability of reticulocytes, via which we demonstrate that the extended cytoskeleton along with reduced cytoskeleton connectivity leads to the seeming paradox that reticulocytes are stiffer and less stable than the mature erythrocytes. Our simulation results also suggest that membrane budding and the consequent vesiculation of reticulocytes can occur independently of the endocytosis-exocytosis pathway, and thus, it may serve as an additional means of removing unwanted membrane proteins from reticulocytes. Finally, we find that membrane budding is exacerbated when the cohesion between the lipid bilayer and the cytoskeleton is compromised, which is in accord with the clinical observations that erythrocytes start shedding membrane surface at the reticulocyte stage in hereditary spherocytosis. Taken together, our results quantify the stiffness and stability change of reticulocytes during their maturation and provide, to our knowledge, new insights into the pathogenesis of hereditary spherocytosis and malaria.

Biophysics↗
DOE OSTI2018

Repetitive restraint stress changes spleen immune cell subsets through glucocorticoid receptor or β-adrenergic receptor in a stage dependent manner

Highlights: • Repetitive restraint stress (RRS) changes the immune cell subsets in spleen. • RU486 reverses the changes of spleen immune cell subsets induced by 7 days of RRS. • Propranolol reverses the changes of spleen immune cell subsets induced by 21 days of RRS. Immune system is sensitive to stress. Spleen is the largest peripheral immune organ innervated with sympathetic nerves and controlled by adrenomedullary system in the body. However, the alterations and mechanism of spleen immune cell subsets caused by repetitive restraint stress (RRS) is poorly understood. In this study, we found that RRS reduced spleen index in mice, and induced an expansion of white pulp and involution of the red pulp. Meanwhile, the percentage of CD3{sup +}CD8{sup +} T lymphocytes, CD11b{sup +}F4/80{sup +} macrophages, CD11b{sup +}Ly-6G{sup −}Ly-6C{sup hi} monocytic myeloid derived suppressor cells (mMDSCs) and CD11b{sup +}Ly-6G{sup +}Ly-6C{sup int} granulocytic myeloid derived suppressor cells (gMDSCs) in spleen were significantly changed by RRS. Mechanistically, we found that the expression of norepinephrine (NE) and β-adrenergic receptor (β-AR) in spleen were up-regulated after 21 days of RRS, but not 7 days. The expression of corticosterone (CORT) and glucocorticoid receptor (GR) in spleen were up-regulated after 7 days of RRS but were lower after 21 days of RRS, even though they were still higher than that in mice without stress. By treating the stressed mice with RU486 (antagonist of GR) or propranolol (antagonist of β-AR), we demonstrated that GR was responsible for the changes of spleen induced by 7 days of RRS and β-AR was for 21 days of RRS. Our data suggest that RRS changes spleen immune cell subsets through GR or β-AR in a stage dependent manner.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

COX-2/sEH Dual Inhibitor PTUPB Potentiates the Antitumor Efficacy of Cisplatin

Cisplatin-based therapy is highly toxic, but moderately effective in most cancers. Concurrent inhibition of cyclooxygenase-2 (COX-2) and soluble epoxide hydrolase (sEH) results in antitumor activity and has organ-protective effects. The goal of this paper was to determine the antitumor activity of PTUPB, an orally bioavailable COX-2/sEH dual inhibitor, in combination with cisplatin and gemcitabine (GC) therapy. NSG mice bearing bladder cancer patient-derived xenografts were treated with vehicle, PTUPB, cisplatin, GC, or combinations thereof. Mouse experiments were performed with two different PDX models. PTUPB potentiated cisplatin and GC therapy, resulting in significantly reduced tumor growth and prolonged survival. PTUPB plus cisplatin was no more toxic than cisplatin single-agent treatment as assessed by body weight, histochemical staining of major organs, blood counts, and chemistry. The combination of PTUPB and cisplatin increased apoptosis and decreased phosphorylation in the MAPK/ERK and PI3K/AKT/mTOR pathways compared with controls. PTUPB treatment did not alter platinum–DNA adduct levels, which is the most critical step in platinum-induced cell death. The in vitro study using the combination index method showed modest synergy between PTUPB and platinum agents only in 5637 cell line among several cell lines examined. However, PTUPB is very active in vivo by inhibiting angiogenesis. Finally, PTUPB potentiated the antitumor activity of cisplatin-based treatment without increasing toxicity in vivo and has potential for further development as a combination chemotherapy partner.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

A Comparison Study of the Effects of Ba and La Doping in Sr{sub 2}IrO{sub 4}: Ir–O–Ir Bond Angle and Carrier Concentration

We perform a systematic investigation on the effects of Ba and La doping on the lattice and transport properties of Sr{sub 2}IrO{sub 4}, which is theoretically predicted to be a host compound of high-temperature superconductivity. We observe a drastic straightening of the Ir–O–Ir bond angle in the Ba-doped samples. The straightening of the bond angle is much weaker in the La-doped samples. It is found that the La doping leads to the introduction of electron-type charge carriers, while the charge carrier concentration does not change too much in the Ba-doped samples. As a result, both the resistivity and the magnetic moments decrease much faster in the La-doped samples, compared to those in the Ba-doped samples. The present results suggest that it is the charge carrier density rather than the Ir–O–Ir bond angle that dominates the magnetic and transport properties of the Sr{sub 2}IrO{sub 4} system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗