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Zhang, Shuo

Publications and source records attributed to Zhang, Shuo.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid

As the SARS-CoV-2 virus continues to spread and mutate, it remains important to focus not only on preventing spread through vaccination but also on treating infection with direct-acting antivirals (DAA). The approval of Paxlovid, a SARS-CoV-2 main protease (M pro ) DAA, has been significant for treatment of patients. A limitation of this DAA, however, is that the antiviral component, nirmatrelvir, is rapidly metabolized and requires inclusion of a CYP450 3A4 metabolic inhibitor, ritonavir, to boost levels of the active drug. Serious drug–drug interactions can occur with Paxlovid for patients who are also taking other medications metabolized by CYP4503A4, particularly transplant or otherwise immunocompromised patients who are most at risk for SARS-CoV-2 infection and the development of severe symptoms. Developing an alternative antiviral with improved pharmacological properties is critical for treatment of these patients. By using a computational and structure-guided approach, we were able to optimize a 100 to 250 μM screening hit to a potent nanomolar inhibitor and lead compound, Mpro61. In this study, we further evaluate Mpro61 as a lead compound, starting with examination of its mode of binding to SARS-CoV-2 M pro . In vitro pharmacological profiling established a lack of off-target effects, particularly CYP450 3A4 inhibition, as well as potential for synergy with the currently approved alternate antiviral, molnupiravir. Development and subsequent testing of a capsule formulation for oral dosing of Mpro61 in B6-K18-hACE2 mice demonstrated favorable pharmacological properties, efficacy, and synergy with molnupiravir, and complete recovery from subsequent challenge by SARS-CoV-2, establishing Mpro61 as a promising potential preclinical candidate.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Monitoring Terrestrial Water Storage, Drought and Seasonal Changes in Central Oklahoma With Ambient Seismic Noise

Abstract Significant imbalances in terrestrial water storage (TWS) and severe drought have been observed around the world as a consequence of climate changes. Improving our ability to monitor TWS and drought is critical for water‐resource management and water‐deficit estimation. We use continuous seismic ambient noise to monitor temporal evolution of near‐surface seismic velocity, dv / v , in central Oklahoma from 2013 to 2022. The derived dv / v is found to be negatively correlated with gravitational measurements and groundwater depths, showing the impact of groundwater storage on seismic velocities. The hydrological effects involving droughts and recharge of groundwater occur on a multi‐year time scale and dominate the overall derived velocity changes. The thermoelastic response to atmospheric temperature variations occurs primarily on a yearly timescale and dominates the superposed seasonal velocity changes in this study. The occurrences of droughts appear simultaneously with local peaks of dv / v , demonstrating the sensitivity of near‐surface seismic velocities to droughts.

58 GEOSCIENCES↗
DOE OSTI2023

Impact of aquifer properties on the extent and timeline of CO 2 trapping

Abstract Geologic CO 2 sequestration in porous saline aquifers is a promising approach to reducing atmospheric concentrations of CO 2 . Reactive transport simulations provide the opportunity to analyze which factors influence geochemical reactivity in the reservoir, understand those most important for promoting CO 2 trapping, and assess individual sites. Field‐scale aquifer characterization is time and resource intensive such that here, reactive transport simulations are leveraged to enhance understanding of selected aquifer properties including porosity, permeability, depth of storage, and carbonate mineralogy on the overall CO 2 trapping potential to better select sites promoting geochemical reactivity for CO 2 trapping. There are different mechanisms for sequestrating CO 2 . Once injected, CO 2 will dissolve into the brine to create an acidic environment, resulting in the dissolution of pre‐injection formation minerals. Released ions can reprecipitate as secondary minerals. The dissolved CO 2 and mineralized CO 2 are considered as a more secure form of CO 2 trapping in this study compared to the free supercritical CO 2 . Here, a framework leveraging a controlled set of field scale simulations is developed to facilitate rapid, optimized site selection. Simulations vary aquifer properties to understand the impact of each unique property on CO 2 trapping, tracking, and comparing the amount of supercritical, aqueous, and mineralized CO 2 . The rate at which the CO 2 injected into the aquifer is converted to aqueous or mineralized CO 2 is newly defined here as the sequestration efficiency and used to compare simulation results. The reservoir depth and fraction of carbonate minerals in the formation are shown to be more important factors than reservoir porosity and permeability in affecting CO 2 trapping. However, the impact of aquifer properties on the evolution of injected CO 2 depends on the stage of the sequestration project. © 2023 Society of Chemical Industry and John Wiley & Sons, Ltd.

Energy & Fuels↗
DOE OSTI2023

Free-standing membrane incorporating single-atom catalysts for ultrafast electroreduction of low-concentration nitrate

The release of wastewaters containing relatively low levels of nitrate (NO 3 ⁻) results in sufficient contamination to induce harmful algal blooms and to elevate drinking water NO 3 ⁻ concentrations to potentially hazardous levels. In particular, the facile triggering of algal blooms by ultra-low concentrations of NO 3 ⁻ necessitates the development of efficient methods for NO 3 ⁻ destruction. However, promising electrochemical methods suffer from weak mass transport under low reactant concentrations, resulting in long treatment times (on the order of hours) for complete NO 3 ⁻ destruction. In this study, we present flow-through electrofiltration via an electrified membrane incorporating nonprecious metal single-atom catalysts for NO 3 ⁻ reduction activity enhancement and selectivity modification, achieving near-complete removal of ultra-low concentration NO 3 ⁻ (10 mg-N L -1 ) with a residence time of only a few seconds (10 s). By anchoring Cu single atoms supported on N-doped carbon in a carbon nanotube interwoven framework, we fabricate a free-standing carbonaceous membrane featuring high conductivity, permeability, and flexibility. The membrane achieves over 97% NO 3 ⁻ removal with high N 2 selectivity of 86% in a single-pass electrofiltration, which is a significant improvement over flow-by operation (30% NO 3 ⁻ removal with 7% N 2 selectivity). This high NO 3 ⁻ reduction performance is attributed to the greater adsorption and transport of nitric oxide under high molecular collision frequency coupled with a balanced supply of atomic hydrogen through H 2 dissociation during electrofiltration. Overall, our findings provide a paradigm of applying a flow-through electrified membrane incorporating single-atom catalysts to improve the rate and selectivity of NO 3 ⁻ reduction for efficient water purification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Activating Bi p- orbitals in Dispersed Clusters of Amorphous BiO x for Electrocatalytic Nitrogen Reduction

Catalytic strategies based on main group metals are significantly less advanced than those of transition metal catalysis, leaving untapped areas of potentially fruitful research. Here, in this study, we demonstrate an effective approach for the modulation of Bi 6p energy levels during the construction of atomically dispersed clusters of amorphous BiO x . Bi oxidation state is proposed to strongly affects the nitrogen fixation activity, with the half-occupied p z orbitals of the Bi 2+ ions being highly efficient toward electron injection into the inert N 2 molecule. With sufficient catalytic sites to adsorb and activate N 2 , the bonding between N 2 and catalyst is able to be in situ identified. The catalyst shows an outstanding Faraday efficiency (≈30 %) and high yield (≈113 μg h -1 mg -1 cat ) in NH 3 production, outperforming most of the existing catalysts in aqueous solution. These results lay the basis for developing the potential of p-block elements for catalysis of multi-electron reactions.

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

A Decoupled Droop Control Strategy for Cascaded Multicell Inverter with Low-Frequency Modulation

Cascaded multicell inverter (CMI), featured by its merits of modularity and fault-tolerance, is suitable for medium-voltage applications without using bulky step-up transformers. However, little research has reported grid-forming control of the CMI for the application in the power grid with high penetrations of inverter-interfaced generation. To bridge this research gap, this paper proposes a novel droop control strategy for the CMI with a low-frequency modulation to offer inertia and reactive power support to the power grid. A decoupled Q/V droop control strategy is proposed to eliminate the coupling effect from the P/ω control loop caused by the phase-angle difference between the voltages of the CMI and the grid. The output of the Q/V control loop is set as the reference voltage for each cell of the CMI, which makes the CMI naturally a voltage source to provide a grid-forming capability. Finally, the proposed control strategy shows great active and reactive power regulation and sharing capability, which is validated by simulation on two 100 kW, 2.4 kV CMIs connected in parallel to a power grid.

14 SOLAR ENERGY↗
DOE OSTI2022

Hard X-Ray Emission from the Eastern Jet of SS 433 Powering the W50 “Manatee” Nebula: Evidence for Particle Reacceleration

We present a broadband X-ray study of W50 (the “Manatee” nebula), the complex region powered by the microquasar SS 433, that provides a test bed for several important astrophysical processes. The W50 nebula, a Galactic PeVatron candidate, is classified as a supernova remnant but has an unusual double-lobed morphology likely associated with the jets from SS 433. Using NuSTAR, XMM-Newton, and Chandra observations of the inner eastern lobe of W50, we have detected hard nonthermal X-ray emission up to ~30 keV, originating from a few-arcminute-sized knotty region (“Head”) located ≲18' (29 pc for a distance of 5.5 kpc) east of SS 433, and constrained its photon index to 1.58 ± 0.05 (0.5–30 keV band). The index gradually steepens eastward out to the radio “ear” where thermal soft X-ray emission with a temperature kT ~ 0.2 keV dominates. The hard X-ray knots mark the location of acceleration sites within the jet and require an equipartition magnetic field of the order of ≳12 μG. The unusually hard spectral index from the “Head” region challenges classical particle acceleration processes and points to particle injection and reacceleration in the subrelativistic SS 433 jet, as seen in blazars and pulsar wind nebulae.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Cation-doped ZnS catalysts for polysulfide conversion in lithium–sulfur batteries

Catalytic conversion of polysulfides is regarded as a crucial approach to enhancing kinetics and suppressing the shuttle effect in lithium-sulfur (Li-S) batteries. However, the activity prediction of Li-S catalysts remains elusive owing to the lack of mechanistic understanding of activity descriptors. Here, we report a volcano-shaped relationship between polysulfide adsorption ability and catalytic activity. In conjunction with theoretical analysis, we distinguish catalytic and anchoring effects to delineate the role of adsorption and emphasize the passivation of catalysts. These findings enable us to develop a composite catalyst, Co0.125Zn0.875S, which shows higher performance than simple binary compounds. Such a fundamental understanding of the intrinsic link between polysulfide adsorption and catalytic activity offers a rational viewpoint for designing Li-S catalysts and tuning their activities.

Shen, Zihan↗
DOE OSTI2021

In Situ Formation of Polycyclic Aromatic Hydrocarbons as an Artificial Hybrid Layer for Lithium Metal Anodes

Nonuniform Li deposition causes dendrites and low Coulombic efficiency (CE), seriously hindering the practical applications of Li metal. Herein, we developed an artificial solid-state interphase (SEI) with planar polycyclic aromatic hydrocarbons (PAHs) on the surface of Li metal anodes by a facile in situ formation technology. The resultant dihydroxyviolanthron (DHV) layers serve as the protective layer to stabilize the SEI. In addition, the oxygen-containing functional groups in the soft and conformal SEI film can regulate the diffusion and transport of Li ions to homogenize the deposition of Li metal. The artificial SEI significantly improves the CEs and shows superior cyclability of over 1000 h at 4 mAh cm –2 . The LiFePO 4 /Li cell (2.8 mAh cm –2 ) enables a long cyclability for 300 cycles and high CEs of 99.8%. Furthermore, this work offers a new strategy to inhibit Li dendrite growth and enlightens the design on stable SEI for metal anodes.

25 ENERGY STORAGE↗
DOE OSTI2021

Rotational Velocities of Am and Non-chemical-peculiar Stars Based on Kepler and LAMOST DR5

Rotation is a critical physical process operating in the formation of Am stars. There is a strong correlation between low-velocity rotation and chemical peculiarity. However, the existence of many non-chemical-peculiar slow rotators challenges the understanding of Am stars. The purpose of our work is to search for low-velocity rotating non-chemical-peculiar A-type stars and Am stars and to make a comparative analysis. In this paper, we pick out a sample from the LAMOST–Kepler project, including 21 Am stars, 125 non-chemical-peculiar slow rotators, and 53 non-chemical-peculiar fast rotators. We calculate the rotational frequencies through a periodic change of light curves caused by inhomogeneous stellar surfaces and then obtain the rotational velocities. For slow rotators, the age of Am stars is statistically younger than that of non-chemical-peculiar stars in the same temperature bin. In the comparison of the period, the average amplitude, and stellar mass of Am and non-chemical-peculiar stars, we discover that there is no difference in the photometric variability between Am and non-chemical-peculiar stars, which implies similar inhomogeneities on the surfaces. The average amplitude of non-chemical-peculiar stars has a downward trend with the increase of effective temperature and stellar mass, which is consistent with the theoretical prediction caused by weak dynamo-generated magnetic fields in A-type stars. In addition, we confirm four non-chemical-peculiar stars that have flares by checking field-of-view images, pixel images, and pixel-level light curves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Membrane-Confined Iron Oxychloride Nanocatalysts for Highly Efficient Heterogeneous Fenton Water Treatment

Heterogeneous advanced oxidation processes (AOPs) allow for the destruction of aqueous organic pollutants via oxidation by hydroxyl radicals ( • OH). However, practical treatment scenarios suffer from the low availability of short-lived • OH in aqueous bulk, due to both mass transfer limitations and quenching by water constituents, such as natural organic matter (NOM). In this work, we overcome these challenges by loading iron oxychloride catalysts within the pores of a ceramic ultrafiltration membrane, resulting in an internal heterogeneous Fenton reaction that can degrade organics in complex water matrices with pH up to 6.2. With • OH confined inside the nanopores (~ 20 nm), this membrane reactor completely removed various organic pollutants with water fluxes of up to 100 L m –2 h –1 (equivalent to a retention time of 10 s). This membrane, with a pore size that excludes NOM (>300 kDa), selectively exposed smaller organics to •OH within the pores under confinement and showed excellent resiliency to representative water matrices (simulated surface water and sand filtration effluent samples). Moreover, the membrane exhibited sustained AOPs (>24 h) and could be regenerated for multiple cycles. Our results suggest the feasibility of exploiting ultrafiltration membrane-based AOP platforms for organic pollutant degradation in complex water scenarios.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

Starting from our previous finding of 14 known drugs as inhibitors of the main protease (M pro ) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak hit perampanel to yield multiple noncovalent, nonpeptidic inhibitors with ca. 20 nM IC 50 values in a kinetic assay. Free-energy perturbation (FEP) calculations for M pro -ligand complexes provided valuable guidance on beneficial modifications that rapidly delivered the potent analogues. The design efforts were confirmed and augmented by determination of high-resolution X-ray crystal structures for five analogues bound to M pro . Results of cell-based antiviral assays further demonstrated the potential of the compounds for treatment of COVID-19. In addition to the possible therapeutic significance, the work clearly demonstrates the power of computational chemistry for drug discovery, especially FEP-guided lead optimization.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Rational Design of a Ni 3 N 0.85 Electrocatalyst to Accelerate Polysulfide Conversion in Lithium–Sulfur Batteries

Slow kinetics of polysulfide conversion reactions lead to severe issues for lithium–sulfur (Li–S) batteries, for example, low rate capability, polysulfide migration, and low Coulombic efficiencies. These challenges hinder the practical applications of Li–S batteries. Here, we proposed a rational strategy of tuning the d-band of catalysts to accelerate the conversion of polysulfides. Nitrogen vacancies were engineered in hexagonal Ni 3 N (space group P 6 3 22) to tune its d-band center, leading to the strong interaction between polysulfides and Ni 3 N. Because of the greater electron population in the lowest occupied molecular orbital of Li 2 S 4 , the terminal S–S bonds were weakened for breaking. Temperature-dependent experiments confirm that Ni 3 N 0.85 demonstrates a much low activation energy, thereby accelerating the conversion of polysulfides. A Li–S cell using Ni 3 N 0.85 can deliver a high initial discharge capacity of 1445.9 mAh g –1 (at 0.02 C) and low decay per cycle (0.039%). The Ni 3 N 0.85 cell can also demonstrate an initial capacity of 1200.4 mAh g –1 for up to 100 cycles at a high loading of 5.2 mg cm –2 . The high efficiency of rationally designed Ni 3 N 0.85 demonstrates the effectiveness of the d-band tuning strategy to develop low-activation-energy catalysts and to promote the atomic understanding of polysulfide conversion in Li–S batteries.

25 ENERGY STORAGE↗
NASA NTRS2016

NuSTAR and XMM-Newton Observations of 1E1743.1-2843: Indications of a Neutron Star LMXB Nature of the Compact Object

We report on the results of NuSTAR and XMM-Newton observations of the persistent X-ray source 1E1743.1-2843, located in the Galactic Center region. The source was observed between 2012 September and October by NuSTAR and XMM-Newton, providing almost simultaneous observations in the hard and soft X-ray bands. The high X-ray luminosity points to the presence of an accreting compact object. We analyze the possibilities of this accreting compact object being either a neutron star (NS) or a black hole, and conclude that the joint XMM-Newton and NuSTAR spectrum from 0.3 to 40 keV fits a blackbody spectrum with kT approximately 1.8 keV emitted from a hot spot or an equatorial strip on an NS surface. This spectrum is thermally Comptonized by electrons with kTe approximately 4.6 keV. Accepting this NS hypothesis, we probe the low-mass X-ray binary (LMXB) or high-mass X-ray binary (HMXB) nature of the source. While the lack of Type-I bursts can be explained in the LMXB scenario, the absence of pulsations in the 2 MHz-49 Hz frequency range, the lack of eclipses and of an IR companion, and the lack of a Kaline from neutral or moderately ionized iron strongly disfavor interpreting this source as a HMXB. We therefore conclude that 1E1743.1-2843 is most likely an NS-LMXB located beyond the Galactic Center. There is weak statistical evidence for a soft X-ray excess which may indicate thermal emission from an accretion disk. However, the disk normalization remains unconstrained due to the high hydrogen column density (N(sub H) approximately 1.6 x 10(exp 23) cm(exp -2)).

accretion↗