About

Wei Xu received her Ph.D. degree from the Department of Computer Science at Stony Brook University in 2012 and holds both M.S. and B.S. degrees in Computer Science from Zhejiang University. She is a Research Professor in the Department of Computer Science at Stony Brook University and has been a staff scientist at the Computational Science Initiative of Brookhaven National Laboratory since 2013. Her current research focuses on Artificial Intelligence and Machine Learning for scientific applications, Explainable and trustworthy AI, Performance evaluation for classical and quantum computing, and Visualization. Previously, she also worked on Virtual Reality, X-ray Imaging, and High-performance computing for medical and scientific domains. Wei Xu was selected as a Women@Energy showcase representative, highlighting female scientists in STEM fields, in 2014. She received the Best Paper Award at the Fully3D associated High Performance Image Reconstruction workshop in 2009.

Research topics

• Materials science
• Chemistry
• Nanotechnology
• Chemical engineering
• Inorganic chemistry
• Organic chemistry
• Physics
• Crystallography
• Environmental chemistry
• Electrical engineering
• Metallurgy
• Environmental science
• Chemical physics
• Optics
• Environmental engineering
• Molecular physics
• Composite material

Selected publications

• Modulating Anomalous Thermal Quenching Behavior of Stimulation Luminescence via High‐Orbit Electronic Satellite‐Stabilized Trap State in Germanate‐Based Phosphors for 5D Optical Data Storage

  Advanced Functional Materials · 2026-05-22

  article1st author

  ABSTRACT Persistent luminescence (PersL) materials are extensively utilized in areas such as emergency lighting and information storage, but their performance is generally optimized at room temperature and degrades significantly under high‐temperature conditions. Herein, a serials of Mg 2 GeO 4 :Ti 4+ ,Ln 3+ (Ln = Tb, Eu) phosphors demonstrate anomalous thermal quenching PersL due to the temperature‐dependent Fermi‐Dirac distribution of bound charge carriers of Ti 4 + Mg 2 + as remote electron traps and as hole traps. The high carrier retention rate is attributed to the ability of Ti 4 + Mg 2 + positive charge center to strongly trap non‐bonding electrons over a long range (about 20 Å) as the electronic satellite for its stable operation. Under external optical/thermal stimulation, the released electrons and holes recombine at the different luminescent levels of Tb 3+ , giving rise to PersL emission with different branching ratios. Based on these phosphors, a five‐dimensional (5D) optical storage (encoding information in 2D space, trap depth, temperature, and time dimensions) and the encrypted engine program for high‐temperature aerospace engines are developed. This study elucidates the long‐range electron‐trapping and release processes mediated by Ti 4+ centers, offering a new design concept for advanced PersL materials.

  PublisherDOI

• Activation of Hydroxylated Organic Cathodes Enables High-Rate Sodium Batteries

  ChemRxiv · 2026-04-22

  articleOpen access

  Organic cathodes are poised to lower transition metal burdens for producing sodium-ion and sodium metal batteries, yet most struggle to achieve premium performance due to low ionic and electronic conductivity. Maintaining a high concentration of mobile sodium ions in redox-active solids for fast ion transport at all states of charge remains a challenge, as does ensuring a high spin density to facilitate long-range electron transport. Here, we show that sodiation of hydroxylated organic cathode materials reconfigures molecular packing to simultaneously enhance electron and ion transport, yielding new phases whose electronic conductivity (10–3 S cm–1) surpass their progenitors by five orders of magnitude while also shortening the characteristic diffusion time for Na+ ions by 50%. Although sodiation can be performed ex situ, we find it more effective to carry it out in situ during formation, where progressive activation of redox sites coincides with a dramatic improvement in rate capability, enabling cells with specific capacity of 290 mAh g–1 at a discharge current density of 1500 mA g–1 and a remarkably low fade rate of only 0.021% per cycle over 1380 cycles. Sodiation emerges as a promising strategy to activate cathode material architectures toward high-power TWh-scalable energy storage systems.

  PublisherDOI

• CCDC 2382269: Experimental Crystal Structure Determination

  Open MIND · 2026-03-09 · 3 citations

  articleOpen access1st authorCorresponding

  An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  OA PDFDOI

• Composition, Activity, and Stability of IrO _<i>x</i> Oxygen Evolution Reaction Electrocatalysts

  ACS Catalysis · 2026-04-22

  articleOpen access

  The oxygen evolution reaction (OER) is integral to several electrochemical energy conversion and storage technologies, including carbon dioxide reduction to value added fuels, nitrogen reduction to ammonia, reversible fuel cells, rechargeable metal−air batteries, and water electrolysis to produce hydrogen. Iridium oxide (IrOx) is widely recognized as the benchmark OER catalyst for acidic environments. Despite widespread use of IrOx catalysts, most notably in proton-exchange membrane water electrolyzers (PEMWEs), a comprehensive understanding of the physicochemical properties of commercial catalysts and the impact of these properties on both the activity and stability of these catalysts is lacking. Here, we study commercial IrOx catalysts with different physicochemical properties, three nominally considered amorphous and three rutile, to elucidate how structural and compositional variations affect OER activity and stability. Utilizing standardized aqueous electrochemical protocols, time-resolved dissolution quantification using inductively-coupled plasma mass spectrometry, and physicochemical characterization, including multiple synchrotron X-ray techniques, we systematically correlate catalyst properties with OER performance and degradation behavior aided by principal component analysis (PCA). Our results demonstrate the general trend of amorphous IrOx having higher intrinsic activity but limited stability and crystalline rutile IrO2 having lower activity but enhanced stability against dissolution. The trends within the amorphous and rutile catalyst groups correlate with inherent material properties, including phase composition and structure, crystallinity, particle size, surface area, and surface structure/chemistry. Notably, we identify a rutile catalyst with the largest crystallite/domain sizes, moderate surface area, a small fraction of hydrous phase, and a favorable pore structure (trimodal distributions of pore sizes ranging from 2−5 nm) that exhibits the best balance between activity and stability among the six catalysts studied here. These findings illustrate a fundamental structure-governed trade-off between activity and stability and highlight the critical role of surface chemistry modification and structure engineering in IrOx catalyst optimization.

  PublisherDOI

• Trichoderma-based fertilizer enhances quality of Elymus breviaristatus silage via microbial and metabolic modulation

  Communications Biology · 2026-05-06

  articleOpen access1st author

  Elymus breviaristatus is an important alpine forage, there is limited information regarding its potential use as silage and how fertilizer treatments affect the ensiling process in this forage crop. Here, we investigated how organic fertilizer (M), nitrogen-phosphorus-potassium fertilizer (NPK), and Trichoderma harzianum fertilizer (B) affect Elymus breviaristatus silage quality (30 days and 60 days ensiling) via microbiome and metabolome analyses. Before ensiling, plant height and chlorophyll content increased by 29.93% and 39.72%, respectively, in the B group. After 60 days of ensiling, the M group had reduced crude protein and elevated butyric acid, the NPK group had higher ammonia nitrogen and butyric acid, and the B group had increased crude protein and lactic acid. These quality shifts correlated with microbial and metabolic changes. In the M group, alpha-linolenic acid metabolism was downregulated and Alternaria enriched, while the NPK group had enhanced flavone biosynthesis and a reduced level of Lactiplantibacillus. The B group had enhanced glycine, serine, and threonine metabolism, and displayed the most complex microbial networks along with increased levels of Lactiplantibacillus and Aspergillus. Overall, these results demonstrate that Trichoderma-based fertilization enhances silage quality by promoting accumulation of beneficial microbes and increasing flux through specific metabolic pathways, potentially offering a sustainable strategy for alpine forage improvement.

  PublisherOA PDFDOI

• Understanding rate-dependent textured growth in zinc electrodeposition via high-throughput in situ x-ray diffraction

  Nature Communications · 2025-08-12 · 15 citations

  articleOpen access

  Zn-ion batteries with aqueous electrolytes are promising for large-scale energy storage as they are low-cost, environment-friendly and safe. The commercialization of Zn-ion batteries is hindered by several challenges such as the formation of detrimental Zn dendrites. High current density is previously thought to stimulate the dendritic growth of metals such as Li in electrodeposition. However, our study finds that for metallic Zn negative electrode in Zn-ion batteries, high-current deposition results in a dense and flat Zn layer with a (002) texture, which extends the cycling life. Low-current deposition, on the other hand, leads to a porous and dendritic morphology and a short cycling life. Using a synchrotron-based high-throughput in situ X-ray diffraction method we recently developed, Zn deposition under different conditions is systematically investigated, and a texture formation mechanism is proposed. Based on these findings, we suggest guidelines for designing cycling protocols that enable long-lasting Zn-ion batteries. Zinc-ion batteries face challenges like dendrite formation, limiting their performance. Here, authors reveal that high-current deposition forms (002) textured Zn, enhancing cycling life, and propose guidelines for optimizing battery cycling protocols based on advanced in situ XRD analysis.

  PublisherOA PDFDOI

• Simulation and optimization of separation of butanol-butyl acetate system

  Journal of Physics Conference Series · 2025-08-01

  articleOpen accessSenior author

  Abstract In the process of producing penicillin, pharmaceutical factories will produce a lot of butanol-butyl acetate waste liquid. Therefore, Aspen Plus was used to take NRTL as the physical property method. With the mass fractions of the products, butanol, and butyl acetate, as constraint variables and the minimum heat load of the bottom reboiler as the objective function, the extractive distillation process for separating the butanol - butyl acetate azeotrope was simulated and analyzed. The impacts of parameters such as the feed position and the reflux-to-feed ratio on the separation efficiency were investigated. The results show that the optimal conditions are as follows: for the butanol tower T0101, the feed stage is 6 and the reflux ratio is 2.25; for the butyl acetate tower T0102, the feed stage is 12 and the reflux ratio is 6.5. Under these conditions, the mass fraction of butanol reaches 99.99 % and that of butyl acetate reaches 99.98 %, both of which meet the national superior-grade product standards for industrial use in China. Meanwhile, the total energy consumption cost and environmental pollution emissions were reduced. A preliminary design was carried out for the butyl acetate tower T0102.

  PublisherDOI

• Gut Microbiota and Its Metabolite Taurine-β-Muricholic Acid Contribute to Antimony- and/or Copper-Induced Liver Inflammation

  International Journal of Molecular Sciences · 2025-04-03 · 5 citations

  articleOpen access

  Antimony and copper can contaminate vegetables and enter the human body through the digestive tract, inducing severe and extensive biotoxicity. However, the role of bile acids (BAs) in the pathogenesis of liver inflammation by antimony or copper has not been elucidated. Our results indicated that antimony and/or copper induced liver inflammation, causing the disruption of gut microbiota, with the down-regulation of probiotics and up-regulation of harmful bacteria closely correlated to liver inflammation. Targeted metabolomics of BAs showed that antimony and/or copper significantly up-regulated the levels of taurine-β-muricholic acid (T-β-MCA) in serum and liver, which was due to the reduction of Lactobacillus spp. A farnesoid X receptor (FXR) antagonist, T-β-MCA inhibited the FXR-SHP pathway in liver and FXR-FGF15 pathway in ileum, thereby promoting the transcription of cholesterol 7-alpha hydroxylase (CYP7A1) and increasing total bile acid concentrations, ultimately leading to liver inflammation. These findings provide new insights into the underlying mechanisms of antimony- and/or copper-induced liver inflammation.

  PublisherOA PDFDOI

• Autonomous Reduction and Analysis of 2D Diffraction and Scattering Data

  Structural Dynamics · 2025-09-01

  articleOpen access

  Current data reduction methods for synchrotron powder diffraction and total scattering experiments involve multiple steps of calibration, masking, and integration of up to thousands of 2D images. The established method of 1D integration helps make this flow of information more human- readable at the cost of azimuthal information such as preferred orientation or the location and number of single crystal diffraction spots. Direct inspection of each 2D image for such information becomes nigh impossible with the amount of data produced per experiment. The primary goal of this project is to develop a data analysis and reduction pipeline which retains such information while autonomously performing common steps such as masking and integration for the user. These results are then shown to the user in a convenient user interface in real time, allowing for live evaluation and decision making in the middle of an experiment. The first step in retaining the 2D information is classification of outlier pixel clusters into spots and texture arcs. The differences in integrating with and without each set of outliers is shown to the user in a UI alongside the original image and outlier masks to aid in identifying peaks resulting from each type. Statistics on the position and area of these clusters as well as the cosine similarity between subsequent images are also shown in the UI.

  PublisherDOI

• Gas-mediated defect engineering in earth-abundant Mn-rich layered oxides for non-aqueous sodium-based batteries

  Nature Nanotechnology · 2025-10-29 · 4 citations

  article
  PublisherDOI

Frequent coauthors

• José A. Rodríguez

  Brookhaven National Laboratory

  79 shared

• Sanjaya D. Senanayake

  Brookhaven National Laboratory

  71 shared

• Khalil Amine

  Argonne National Laboratory

  43 shared

• Yu‐Sheng Chen

  42 shared

• Qiang Zhang

  36 shared

• C Kim

  36 shared

• R Wallace

  University of Iowa

  36 shared

• Steven J. Koester

  36 shared

Awards & honors

• Women@Energy showcase representing female scientists of STEM…
• Best Paper Award in Fully3D associated High Performance Imag…