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Chen, Yu

Publications and source records attributed to Chen, Yu.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Synthesis of Co‐Doped MoS 2 Monolayers with Enhanced Valley Splitting

Abstract Internal magnetic moments induced by magnetic dopants in MoS 2 monolayers are shown to serve as a new means to engineer valley Zeeman splitting (VZS). Specifically, successful synthesis of monolayer MoS 2 doped with the magnetic element Co is reported, and the magnitude of the valley splitting is engineered by manipulating the dopant concentration. Valley splittings of 3.9, 5.2, and 6.15 meV at 7 T in Co‐doped MoS 2 with Co concentrations of 0.8%, 1.7%, and 2.5%, respectively, are achieved as revealed by polarization‐resolved photoluminescence (PL) spectroscopy. Atomic‐resolution electron microscopy studies clearly identify the magnetic sites of Co substitution in the MoS 2 lattice, forming two distinct types of configurations, namely isolated single dopants and tridopant clusters. Density functional theory (DFT) and model calculations reveal that the observed enhanced VZS arises from an internal magnetic field induced by the tridopant clusters, which couples to the spin, atomic orbital, and valley magnetic moment of carriers from the conduction and valence bands. The present study demonstrates a new method to control the valley pseudospin via magnetic dopants in layered semiconducting materials, paving the way toward magneto‐optical and spintronic devices.

Zhou, Jiadong↗
DOE OSTI2019

Inertial Effects During the Process of Supercritical CO 2 Displacing Brine in a Sandstone: Lattice Boltzmann Simulations Based on the Continuum-Surface-Force and Geometrical Wetting Models

Inertial effects during the process of supercritical CO 2 displacing brine in porous media may not be negligible according to recent studies. Capturing the inertial effects of the physical CO 2 -brine system imposes a requirement on the grid resolution and viscosity to surface tension ratio for pore-scale simulations, which some commonly used simulators may not be able to meet. To fulfill the parameter requirement, we combine the continuum-surface-force based color-gradient lattice Boltzmann (LB) multiphase model and the geometrical wetting model and extend the model to 3D under the multiple-relaxation-time framework. We validate the model via simple benchmarks which show significant improvement over the traditional models. Furthermore, we perform 3D drainage simulations in a heterogeneous micromodel where the simulation result agrees well with experimental data, while our previous work fails to reproduce certain displacement patterns in the experiment due to the use of a traditional LB model that cannot fulfill the parameter requirement. Finally, we perform high-fidelity 3D drainage simulations to study the inertial effects in a Bentheimer sandstone sample. These findings show that stronger inertial effects generally help develop more CO 2 flow pathways for the same capillary number which results in higher CO 2 saturation, consistent with the micromodel results. The phenomena can be found in both low and high capillary number cases, indicating that the inertial effects are not dependent on the mean velocity. In addition, the change of the invasion patterns is not proportional to the change of inertial effects, thus exhibiting threshold behavior.

58 GEOSCIENCES↗
DOE OSTI2019

Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography

The lipid A biosynthesis pathway is essential in Pseudomonas aeruginosa. LpxA and LpxD are the first and third enzymes in this pathway respectively, and are regarded as promising antibiotic targets. The unique structural similarities between these two enzymes make them suitable targets for dual-binding inhibitors, a characteristic that would decrease the likelihood of mutational resistance and increase cell-based activity. We report the discovery of multiple small molecule ligands that bind to P. aeruginosa LpxA and LpxD, including dual-binding ligands. Binding poses were determined for select compounds by X-ray crystallography. The new structures reveal a previously uncharacterized magnesium ion residing at the core of the LpxD trimer. In addition, ligand binding in the LpxD active site resulted in conformational changes in the distal C-terminal helix-bundle, which forms extensive contacts with acyl carrier protein (ACP) during catalysis. These ligand-dependent conformational changes suggest a potential allosteric influence of reaction intermediates on ACP binding, and vice versa. Taken together, the novel small molecule ligands and their crystal structures provide new chemical scaffolds for ligand discovery targeting lipid A biosynthesis, while revealing structural features of interest for future investigation of LpxD function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Quantum supremacy using a programmable superconducting processor

The promise of quantum computers is that certain computational tasks might be executed exponentially faster on a quantum processor than on a classical processor. A fundamental challenge is to build a high-fidelity processor capable of running quantum algorithms in an exponentially large computational space. Here we report the use of a processor with programmable superconducting qubits to create quantum states on 53 qubits, corresponding to a computational state-space of dimension 2 53 (about 10 16 ). Measurements from repeated experiments sample the resulting probability distribution, which we verify using classical simulations. Our Sycamore processor takes about 200 seconds to sample one instance of a quantum circuit a million times—our benchmarks currently indicate that the equivalent task for a state-of-the-art classical supercomputer would take approximately 10,000 years. Finally, this dramatic increase in speed compared to all known classical algorithms is an experimental realization of quantum supremacy for this specific computational task, heralding a much-anticipated computing paradigm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Lattice Boltzmann modelling of the coupling between charge transport and electrochemical reactions in a solid oxide fuel cell with a patterned anode

A fundamental understanding of the electrochemical reactions and the associated transport processes in electrodes of solid oxide fuel cells (SOFCs) is critical to the development of new electrode materials. To date, however, our understanding of the electrode processes is still very limited due to the lack of well-designed experiments and carefully-validated predictive models. To facilitate studies in this area, we have developed a numerical model that has taken into consideration of the coupling between the transport of mobile charged species (e.g., ions and electrons) in conducting phases and the electrochemical reactions at the three phase boundaries of an SOFC anode. The validity of this model has been confirmed by the electrochemical performance of test cells with a patterned anode consisting of well-defined electronic and ionic conducting phases. The model is then applied to quantifying the factors that critically influence the performance of a patterned anode, resulting in three key dimensionless parameters governing the coupling of transport and reactions in the anode: the ratio of electronic-to-ionic conductivity (σ el /σ ion ), the dimensionless exchange current density (i ex /i 0 ), and the dimensionless electric potential (Fφ 0 /RT). In particular, it is found that only i ex /i 0 and Fφ 0 /RT play a significant role under typical SOFC operating conditions: anode performance increases with the increase in i ex /i 0 and Fφ 0 /RT. Accordingly, we have constructed a phase map to demonstrate the combined effect of i ex /i 0 and Fφ 0 /RT, which is helpful for rational design and operation of SOFC patterned electrodes of different materials and geometries. More importantly, our present model is also applicable to the study of actual porous SOFC electrodes with known 3D microstructures.

08 HYDROGEN↗
DOE OSTI2019

Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases

Gram-negative pathogens expressing serine β-lactamases (SBLs) and metallo-β-lactamases (MBLs), especially those with carbapenemase activity, threaten the clinical utility of almost all β-lactam antibiotics. In this study we describe the discovery of a heteroaryl phosphonate scaffold that exhibits noncovalent cross-class inhibition of representative carbapenemases, specifically the SBL KPC-2 and the MBLs NDM-1 and VIM-2. The most potent lead, compound 16, exhibited low nM to low μM inhibition of KPC-2, NDM-1, and VIM-2. Compound 16 potentiated imipenem efficacy against resistant clinical and laboratory bacterial strains expressing carbapenemases while showing some cytotoxicity toward human HEK293T cells only at concentrations above 100 μg/mL. Complex structures with KPC-2, NDM-1, and VIM-2 demonstrate how these inhibitors achieve high binding affinity to both enzyme classes. These findings provide a structurally and mechanistically new scaffold for drug discovery targeting multidrug resistant Gram-negative pathogens and more generally highlight the active site features of carbapenemases that can be leveraged for lead discovery.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Comprehensive comparison of pore-scale models for multiphase flow in porous media

Significance The simultaneous flow of multiple fluid phases through a porous solid occurs in many natural and industrial processes. Microscale physical mechanisms such as the relative affinity of the solid for the fluids (i.e., wettability), capillarity, and viscosity combine with pore geometry to produce a wide variety of macroscopic flow patterns. Pore-scale modeling is an essential tool to connect microscale mechanisms with macroscopic patterns, but quantitative comparisons between different models, and with experimental data, are lacking. Here, we perform an unprecedented comparison of state-of-the-art models from 14 leading groups with a recent experimental dataset. The results underscore the challenges of simulating multiphase flows through porous media, highlighting specific areas for further effort in what is already a flourishing field of research.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Smoking, Alcohol, and Biliary Tract Cancer Risk: A Pooling Project of 26 Prospective Studies

Abstract Background Tobacco and alcohol are well-established risk factors for numerous cancers, yet their relationship to biliary tract cancers remains unclear. Methods We pooled data from 26 prospective studies to evaluate associations of cigarette smoking and alcohol consumption with biliary tract cancer risk. Study-specific hazard ratios (HRs) and 95% confidence intervals (CIs) for associations with smoking and alcohol consumption were calculated. Random-effects meta-analysis produced summary estimates. All statistical tests were two-sided. Results Over a period of 38 369 156 person-years of follow-up, 1391 gallbladder, 758 intrahepatic bile duct, 1208 extrahepatic bile duct, and 623 ampulla of Vater cancer cases were identified. Ever, former, and current smoking were associated with increased extrahepatic bile duct and ampulla of Vater cancers risk (eg, current vs never smokers HR = 1.69, 95% CI = 1.34 to 2.13 and 2.22, 95% CI = 1.69 to 2.92, respectively), with dose-response effects for smoking pack-years, duration, and intensity (all Ptrend < .01). Current smoking and smoking intensity were also associated with intrahepatic bile duct cancer (eg, >40 cigarettes per day vs never smokers HR = 2.15, 95 % CI = 1.15 to 4.00; Ptrend = .001). No convincing association was observed between smoking and gallbladder cancer. Alcohol consumption was only associated with intrahepatic bile duct cancer, with increased risk for individuals consuming five or more vs zero drinks per day (HR = 2.35, 95%CI = 1.46 to 3.78; Ptrend = .04). There was evidence of statistical heterogeneity among several cancer sites, particularly between gallbladder cancer and the other biliary tract cancers. Conclusions Smoking appears to increase the risk of developing all biliary tract cancers except gallbladder cancer. Alcohol may increase the risk of intrahepatic bile duct cancer. Findings highlight etiologic heterogeneity across the biliary tract.

McGee, Emma E.↗
DOE OSTI2019

Effect of Tool Pin Eccentricity on the Microstructure and Mechanical Properties of Friction Stir Processed Al-6061 Alloy

Three different stir tools with the pin eccentricity of 0, 0.4 and 0.8 mm were applied to the friction stir processing (FSP) of Al-6061 alloy. Results show that the pin-affected zone (PAZ) enlarges and the grain size in the stir zone (SZ) decreases as the pin eccentricity increases. Moreover, the low peak FSP temperature induced by the pin eccentricity gives rise to the coarsening of strengthening precipitates in the SZ. Compared with the pin-eccentric FSP samples, the SZ produced without pin eccentricity exhibits the highest hardness and yield strength due to the high amount of fine precipitates. However, the application of pin eccentricity elevates the overall tensile properties of FSP samples through changing the failure location from heat-affected zone (HAZ) to SZ.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery

Serine and metallo-carbapenemases are a serious health concern due to their capability to hydrolyze nearly all β-lactam antibiotics. However, the molecular basis for their unique broad-spectrum substrate profile is poorly understood, particularly for serine carbapenemases, such as KPC-2. Using substrates and newly identified small molecules, we compared the ligand binding properties of KPC-2 with the noncarbapenemase CTX-M-14, both of which are Class A β-lactamases with highly similar active sites. Notably, compared to CTX-M-14, KPC-2 was more potently inhibited by hydrolyzed β-lactam products (product inhibition), as well as by a series of novel tetrazole-based inhibitors selected from molecular docking against CTX-M-14. Together with complex crystal structures, these data suggest that the KPC-2 active site has an enhanced ability to form favorable interactions with substrates and small molecule ligands due to its increased hydrophobicity and flexibility. Such properties are even more pronounced in metallo-carbapenemases, such as NDM-1, which was also inhibited by some of the novel tetrazole compounds, including one displaying comparable low μM affinities against both KPC-2 and NDM-1. Our results suggest that carbapenemase activity confers an evolutionary advantage on producers via a broad β-lactam substrate scope but also a mechanistic Achilles’ heel that can be exploited for new inhibitor discovery. The complex structures show, for the first time, how noncovalent inhibitors can be engineered to simultaneously target both serine and metallo-carbapenemases. Despite the relatively modest activity of the current compounds, these studies also demonstrate that hydrolyzed products and tetrazole-based chemotypes can provide valuable starting points for broad-spectrum inhibitor discovery against carbapenemases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

High-throughput 3D reconstruction of stochastic heterogeneous microstructures in energy storage materials

Abstract Stochastic heterogeneous microstructures are widely applied in structural and functional materials, playing a crucial role in determining their performance. X-ray tomography and focused ion beam serial sectioning are frequently used methods to reconstruct three-dimensional (3D) microstructures, yet are demanding techniques and are resolution-limited. Here, a high-throughput multi-stage 3D reconstruction method via distance correlation functions is developed using a single representatively large-sized 2D micrograph for stochastic microstructures, and verified by X-ray micro-tomography datasets of isotropic and anisotropic solid oxide fuel cell electrodes. This method provides an economic, easy-to-use and high-throughput approach for reconstructing stochastic heterogeneous microstructures for energy conversion and storage devices, and can readily be extended to other materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optimal design of 3D borehole seismic arrays for microearthquake monitoring in anisotropic media during stimulations in the EGS collab project

Multiple U.S. national laboratories, universities and industrial collaborators are conducting collaborative research under the EGS Collab project supported by the U.S. Department of Energy, to understand the fracture creation and imaging during fracturing in enhanced geothermal systems. Microearthquake hypocenter locations and focal mechanisms are used to monitor hydraulic fracturing growth and characterization at the EGS Collab experimental site at the Sanford Underground Research Facility using seismic receivers in multiple monitoring wells. In this study, we develop a methodology for optimal design a 3D borehole seismic array for cost-effective seismic monitoring in anisotropic media using not only the relationship between receiver distributions and standard deviation errors of microearthquake hypocenter locations, but also that between receiver distributions and focal-mechanism inversion errors. Our results indicate that microearthquake hypocenter locations and focal mechanisms can be reasonably well reconstructed for the EGS Collab Experiment I using six monitoring wells, including four fracture-parallel monitoring wells and two orthogonal wells. Lastly, eight seismic receivers evenly distributed in four parallel monitoring wells or twelve receivers in all six monitoring wells are required for hypocenter location, and twelve receivers evenly distributed in six wells or sixteen receivers in four wells are needed for focal-mechanism inversion.

58 GEOSCIENCES↗
DOE OSTI2019

The Safety and Efficacy of Oxycodone Versus Fentanyl in Percutaneous Microwave Ablation of a Liver Tumour Abutting the Capsule

Purpose: The present study compared the safety and efficacy of oxycodone with those of fentanyl under non-intubated general anaesthesia in percutaneous microwave ablation (MWA) of a liver tumour abutting the capsule. Materials and Methods: Thirty-eight patients underwent MWA of liver cancers abutting the capsule. Patients received 0.1 mg/kg oxycodone (O group) or 1 μg/kg fentanyl (F group) prior to the start of ablation. Both groups received continuous infusions of propofol for non-intubated general anaesthesia during ablation. The primary outcomes were the pain scores (11-point numeric rating scale, NRS) within 24 h after MWA. Vital signs, body movement during ablation, and opioid side effects after ablation were recorded. The need for additional analgesics was recorded 24 h after MWA. Results: The pain NRS scores were lower in the O group than in the F group at 0.5 (P = 0.035), 3 (P = 0.002), and 6 h (P = 0.001) after MWA, and fewer patients required additional analgesics in the O group (6 of 20 vs. 13 of 18, P = 0.022) within 24 h. The average 24-h dose of dezocine was 5.5 ± 4.1 mg in the F group and 2.1 ± 3.3 mg in the O group (P = 0.008). A significant reduction in the respiratory rate (P = 0.020) and more body movements were observed in the F group (P = 0.027) during ablation with non-intubated general anaesthesia. No differences in post-operative nausea and vomiting (PONV) were observed between the two groups, but dizziness occurred significantly more often in the O group (P = 0.033). No significant differences in other vital signs were observed before, during, and after the procedure. Conclusions: Oxycodone provides better analgesia and reduces post-operative opioid consumption without significant respiratory or hemodynamic instability.

62 RADIOLOGY AND NUCLEAR MEDICINE↗