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Li, Wei

Publications and source records attributed to Li, Wei.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Two-mirror resonator for next-generation Compton gamma-ray source

The next-generation Compton gamma-ray sources (CGSs) based on storage rings require a high-power, well-focused laser beam as a photon driver, which can be realized using a Fabry-Perot cavity (FPC). In this work, we reexamine the behavior and performance of a two-mirror, nearly concentric resonator by introducing a new figure of merit representing the cavity’s proximity to instability. This figure of merit is used to analyze various aspects of the cavity design, including misalignment, beam coupling limitations, and beam size scaling. We then examine several factors affecting the gamma-ray flux, such as the interaction area, crossing angle for collision, frequency matching between the electron and laser beams, and intrabeam scattering effects. Using an example CGS, we demonstrate how to make improved design choices for a two-mirror resonator to enhance the gamma-ray beam flux. This work shows that simple two-mirror Fabry-Perot cavities are well suited as the laser driver for the next-generation storage ring-based CGS, while offering superior advantages in gamma-ray beam polarization control compared to more complex four-mirror, nonplanar resonators.

Delooze, Will↗
DOE OSTI2025

Natural nanoparticle complexes at water-water interfaces

Aqueous two-phase systems (ATPSs) with multifunctional attributes have significant promise as biomimetic materials, but current approaches do not harness their full potential. Here, we show that ATPSs can be stabilized to form microcapsules by the interfacial assembly of chitin nanofibers (ChNF) and rod-like cellulose nanocrystals (CNC). The high structural stability of the ChNF/CNC complexes integrates permeability and transport across the membrane at the liquid/liquid interface. Driven by density and osmotic stress gradients, the microcapsules show switchable motility, including cyclic meniscus-climbing and subsurface transport. These observations demonstrate a self-regulating system with potential for cargo transfer, cell biomimicry, as well as ATPSs-based microreactors and microrobots.

Bioinspired materials↗
DOE OSTI2024

Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics

Open-circuit voltage deficits are limiting factors in kesterite solar cells. Addressing this issue by suppressing band tailing and nonradiative charge recombination is essential for enhancing the performance. We employ ab initio nonadiabatic molecular dynamics to elucidate the origin of band tailing and charge losses and propose a mitigation strategy. The simulations show that Cu–Zn disorder, associated with antisite defect clusters [Cu Zn +Zn Cu ], is a significant source of band tailing in kesterites, as evidenced by the much larger Urbach energy in disordered than ordered kesterites. Cu–Zn disorder gives rise to new sulfur-centered coordination polyhedra, increases structural inhomogeneity, changes electrostatic potential at sulfur centers, and shifts the S(3p) orbital energy. Differences in the S(3p)/Cu(3d) and S(3p)/Sn(5s) hybridization strengths and the S(3p) orbital energy shift reduce the band gap by 0.37 eV. Furthermore, Cu–Zn disorder enhances vibrational motion of sulfur anions and surrounding cations, increasing band gap fluctuations by 15 meV. The stronger electron–phonon interactions reduce charge carrier lifetimes and limit the kesterite solar cell efficiency. Partial substitution of Zn with Cd facilitates structural ordering and significantly suppresses band tailing, particularly in disordered systems. The improvement can be attributed to the larger atomic radius and mass of Cd, which weakens bonding around the anion, suppresses S-related vibrations within the covalent tetrahedra, and reduces nonadiabatic coupling, thereby increasing charge carrier lifetimes. The reported results establish the key influence of cation disorder on band tailing and reduced charge carrier lifetimes in kesterites and highlight cation disorder engineering as a strategy to achieve high-efficiency kesterite solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Global burned area increasingly explained by climate change

Fire behaviour is changing in many regions worldwide. However, nonlinear interactions between fire weather, fuel, land use, management and ignitions have impeded formal attribution of global burned area changes. Here, in this work, we demonstrate that climate change increasingly explains regional burned area patterns, using an ensemble of global fire models. The simulations show that climate change increased global burned area by 15.8% (95% confidence interval (CI) [13.1–18.7]) for 2003–2019 and increased the probability of experiencing months with above-average global burned area by 22% (95% CI [18–26]). In contrast, other human forcings contributed to lowering burned area by 19.1% (95% CI [21.9–15.8]) over the same period. Moreover, the contribution of climate change to burned area increased by 0.22% (95% CI [0.22–0.24]) per year globally, with the largest increase in central Australia. Our results highlight the importance of immediate, drastic and sustained GHG emission reductions along with landscape and fire management strategies to stabilize fire impacts on lives, livelihoods and ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Emerging multiscale insights on microbial carbon use efficiency in the land carbon cycle

Microbial carbon use efficiency (CUE) affects the fate and storage of carbon in terrestrial ecosystems, but its global importance remains uncertain. Accurately modeling and predicting CUE on a global scale is challenging due to inconsistencies in measurement techniques and the complex interactions of climatic, edaphic, and biological factors across scales. The link between microbial CUE and soil organic carbon relies on the stabilization of microbial necromass within soil aggregates or its association with minerals, necessitating an integration of microbial and stabilization processes in modeling approaches. In this perspective, we propose a comprehensive framework that integrates diverse data sources, ranging from genomic information to traditional soil carbon assessments, to refine carbon cycle models by incorporating variations in CUE, thereby enhancing our understanding of the microbial contribution to carbon cycling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Insight into premixed diethoxymethane flames: Laminar burning velocities, temperatures, and emissions behaviour

Diethoxymethane ((CH 3 CH 2 O) 2 CH 2 , DEM) is a promising carbon-neutral fuel. DEM is a diether or acetal with a molecular structure similar to oxymethylene ethers (CH 3 O–(CH 2 O)n–CH 3 , OME n ). Thus, DEM can be expected to have a similar combustion behavior to OMEs, reducing harmful emissions such as NO x and particulate matter (PM) in internal combustion engines. From both experimental and kinetic modeling, fundamental studies on DEM are scarce in the literature. More studies are required to gain a detailed insight into the oxidation kinetics of DEM. Laminar burning velocity (LBV) is a critical property that allows a detailed assessment of the potential application of DEM in combustion devices. Unfortunately, the literature on the LBV of DEM is limited. Therefore, in this study we have investigated the LBV of DEM using two reactors for the first time, namely a heat flux burner and a combustion chamber. The experimental data is reported for equivalence ratio between 0.7 and 1.7, initial temperatures of 368–423 K, and initial pressure of 1–5 bar. In addition, we developed a detailed kinetic model extending our recent work of Shrestha et al. (Combust. Flame. 246 (2022) 112,426) to characterize the combustion behavior of DEM utilizing the new experimental data from this work and the literature data. Our model performs remarkably well in capturing the newly measured LBV experimental data over various experimental conditions. We found that DEM and dimethoxy methane (DMM) have similar values of LBVs (within ±1.5 cm/s) for a given condition, which indicates that intermediate chemistry governs the flame chemistry. Despite DEM being a larger molecule that is expected to have slightly lower LBVs than DMM, its effect on the measured values of LBVs is negligible. Finally, we experimentally measured NO x formation in DEM flame for the first time. The stochiometric flame has the highest NO x formation. The proposed model predicted the equivalence ratio dependence of NO x nicely. However, it overestimates the NO x formation for stoichiometric DEM/air mixtures by ~30 %. The model suggests that the thermal NO formation route is favored at lean and stochiometric conditions. In contrast, the prompt NO formation route is enhanced for rich mixtures.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Chemical insights into ethyl acetate flames from experiment and kinetic modeling: Laminar burning velocity, speciation and NO$_x$ emission

Oxygenated fuels, such as alcohols, ethers, and esters, are promising alternatives to conventional fuels. These fuels can help reduce detrimental emissions like carbon monoxide and unburned hydrocarbons and enhance octane ratings. Among these oxygenates, ethyl acetate (EA), a small alkyl ester sourced from biomass, emerges as a clean, promising energy carrier. It serves as a surrogate fuel to facilitate investigations into the combustion behaviours of biodiesel. Despite its importance, the literature knowledge of EA combustion characteristics is limited. Therefore, this study aims to broaden the knowledge of the combustion behaviour of this type of oxygenated fuel compound. In this study, we measured the laminar burning velocities of EA by employing a heat flux burner and a closed combustion vessel over the equivalence ratios of 0.7 – 1.7, pressures of 1 – 10 bar and temperatures ranging from 353 – 423 K. Further, we also measured the NOx emissions in exhaust gas of the premixed flames fueled by EA/air for the first time over the equivalence ratio of 0.8 – 1.2. Additionally, we employed a non-premixed counterflow flame setup for extensive characterisation of species and their concentration under diverse conditions encompassing various strain rates and oxygen concentrations. Finally, we utilized these newly measured data to construct and validate a detailed kinetic model developed as part of this work. The newly developed model will help characterize the combustion properties of EA.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF 2 , characterized by predominant cis-[O 2 F 4 ] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and 19 F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated 19 F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF 4 . We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Optical and electronic functionality arising from controlled defect formation in nanoscale complex oxide lateral epitaxy

Epitaxial crystallization of complex oxides provides the means to create materials with precisely selected composition, strain, and orientation, thereby controlling their functionalities. Extending this control to nanoscale three-dimensional geometries can be accomplished via a three-dimensional analog of oxide solid-phase epitaxy, lateral epitaxial crystallization. The orientation of crystals within laterally crystallized SrTiO 3 systematically changes from the orientation of the SrTiO 3 substrate. This evolution occurs as a function of lateral crystallization distance, with a rate of approximately 50° μm -1 . The mechanism of the rotation is consistent with a steady-state stress of tens of megapascal over a 100–nanometer scale region near the moving amorphous/crystalline interface arising from the amorphous-crystalline density difference. Second harmonic generation and piezoelectric force microscopy reveal that the laterally crystallized SrTiO 3 is noncentrosymmetric and develops a switchable piezoelectric response at room temperature, illustrating the potential to use lateral crystallization to control the functionality of complex oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improving modular bootstrap bounds with integrality

We propose methods that efficiently impose integrality — i.e., the condition that the coefficients of characters in the partition function must be integers — into numerical modular bootstrap. We demonstrate the method with a number of examples where it can be used to strengthen modular bootstrap results. First, we show that, with a mild extra assumption, imposing integrality improves the bound on the maximal allowed gap in dimensions of operators in theories with a U(1) c symmetry at c = 3, and reduces it to the value saturated by the SU(4) 1 WZW model point of c = 3 Narain lattices moduli space. Second, we show that our method can be used to eliminate all but a discrete set of points saturating the bound from previous Virasoro modular bootstrap results. Finally, when central charge is close to 1, we can slightly improve the upper bound on the scaling dimension gap.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Exploratory Studies of Mechanical Properties, Residual Stress, and Grain Evolution at the Local Regions near Pores in Additively Manufactured Metals

Directed energy deposition (DED) is gaining widespread acceptance in various industrial applications since its unique manufacturing features allow the DED to print metallic parts with very complex geometries. However, DED inevitably generates a lot of internal pores which can limit the widespread applications of the DED technique. The current studies on DED porosity are mostly focused on analyzing pores’ bulk-scale influences on mechanical properties and performances. Since DED pores have a micro-scale existence, with dimensions ranging from a few microns to several hundred microns, it is fundamental to explore the pores’ influences on the micro-scale, including local mechanical properties, residual stress, and grains near pores. However, this important research direction has been neglected. The objective of this work is to fill the above gap in DED porosity research and acquire a fundamental understanding of the role of porosity on a microscopic scale. The authors used nanoindentation approaches to investigate internal pores’ effects on mechanical properties and residual stress in local regions surrounding the pores. In addition, the grains near pores were observed through EBSD, and simulated with the Kinetic Monte Carlo model. The research findings can be provided for DED researchers and industrial practitioners as technical guidance. Most importantly, the research results can work as a good reference for tracing the source of bulk-scale mechanical performances and properties of DED parts with internal pores.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Topological valley Hall polariton condensation

A photonic topological insulator features robust directional propagation and immunity to defect perturbations of the edge/surface state. Exciton-polaritons, that is, the hybrid quasiparticles of excitons and photons in semiconductor microcavities, have been proposed as a tunable nonlinear platform for emulating topological phenomena. However, mainly due to excitonic material limitations, experimental observations so far have not been able to enter the nonlinear condensation regime or only show localized condensation in one dimension. Here, in this study, we show a topological propagating edge state with polariton condensation at room temperature and without any external magnetic field. We overcome material limitations by using excitonic CsPbCl 3 halide perovskites with a valley Hall lattice design. The polariton lattice features a large bandgap of 18.8 meV and exhibits strong nonlinear polariton condensation with clear long-range spatial coherence across the critical pumping density. The geometric parameters and material composition of our nonlinear many-body photonic system platform can in principle be tailored to study topological phenomena of other interquasiparticle interactions. Polariton condensation of topological propagating edge states is demonstrated with halide perovskite microcavities.

42 ENGINEERING↗
DOE OSTI2024

Cystine-knot peptide inhibitors of HTRA1 bind to a cryptic pocket within the active site region

Cystine-knot peptides (CKPs) are naturally occurring peptides that exhibit exceptional chemical and proteolytic stability. We leveraged the CKP carboxypeptidase A1 inhibitor as a scaffold to construct phage-displayed CKP libraries and subsequently screened these collections against HTRA1, a trimeric serine protease implicated in age-related macular degeneration and osteoarthritis. The initial hits were optimized by using affinity maturation strategies to yield highly selective and potent picomolar inhibitors of HTRA1. Crystal structures, coupled with biochemical studies, reveal that the CKPs do not interact in a substrate-like manner but bind to a cryptic pocket at the S1’ site region of HTRA1 and abolish catalysis by stabilizing a non-competent active site conformation. The opening and closing of this cryptic pocket is controlled by the gatekeeper residue V221, and its movement is facilitated by the absence of a constraining disulfide bond that is typically present in trypsin fold serine proteases, thereby explaining the remarkable selectivity of the CKPs. Our findings reveal an intriguing mechanism for modulating the activity of HTRA1, and highlight the utility of CKP-based phage display platforms in uncovering potent and selective inhibitors against challenging therapeutic targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Microbiome processing of organic nitrogen input supports growth and cyanotoxin production of Microcystis aeruginosa cultures

Abstract Nutrient-induced blooms of the globally abundant freshwater toxic cyanobacterium Microcystis cause worldwide public and ecosystem health concerns. The response of Microcystis growth and toxin production to new and recycled nitrogen (N) inputs and the impact of heterotrophic bacteria in the Microcystis phycosphere on these processes are not well understood. Here, using microbiome transplant experiments, cyanotoxin analysis, and nanometer-scale stable isotope probing to measure N incorporation and exchange at single cell resolution, we monitored the growth, cyanotoxin production, and microbiome community structure of several Microcystis strains grown on amino acids or proteins as the sole N source. We demonstrate that the type of organic N available shaped the microbial community associated with Microcystis, and external organic N input led to decreased bacterial colonization of Microcystis colonies. Our data also suggest that certain Microcystis strains could directly uptake amino acids, but with lower rates than heterotrophic bacteria. Toxin analysis showed that biomass-specific microcystin production was not impacted by N source (i.e. nitrate, amino acids, or protein) but rather by total N availability. Single-cell isotope incorporation revealed that some bacterial communities competed with Microcystis for organic N, but other communities promoted increased N uptake by Microcystis, likely through ammonification or organic N modification. Our laboratory culture data suggest that organic N input could support Microcystis blooms and toxin production in nature, and Microcystis-associated microbial communities likely play critical roles in this process by influencing cyanobacterial succession through either decreasing (via competition) or increasing (via biotransformation) N availability, especially under inorganic N scarcity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

MiniDAQ-3: Providing concurrent independent subdetector data-taking on CMS production DAQ resources

The data acquisition (DAQ) of the Compact Muon Solenoid (CMS) experiment at CERN, collects data for events accepted by the Level-1 Trigger from the different detector systems and assembles them in an event builder prior to making them available for further selection in the High Level Trigger, and finally storing the selected events for offline analysis. In addition to the central DAQ providing global acquisition functionality, several separate, so-called “MiniDAQ” setups allow operating independent data acquisition runs using an arbitrary subset of the CMS subdetectors. During Run 2 of the LHC, MiniDAQ setups were running their event builder and High Level Trigger applications on dedicated resources, separate from those used for the central DAQ. This cleanly separated MiniDAQ setups from the central DAQ system, but also meant limited throughput and a fixed number of possible MiniDAQ setups. In Run 3, MiniDAQ-3 setups share production resources with the new central DAQ system, allowing each setup to operate at the maximum Level-1 rate thanks to the reuse of the resources and network bandwidth. Configuration management tools had to be significantly extended to support the synchronization of the DAQ configurations needed for the various setups. We report on the new configuration management features and on the first year of operational experience with the new MiniDAQ-3 system.

Amoiridis, Vassileios↗