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Zhang, Sheng

Publications and source records attributed to Zhang, Sheng.

11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Laser-engraved defects in TiO 2 support: Enhancing reducibility and redox capability of Pt/TiO 2 catalyst for reactive and selective hydrogenation

Titanium dioxide (TiO 2 ) has been studied as catalyst or catalyst support in catalysis. Its synthesis or modification approach controls the structural, optical, and electronic properties. Here, in this work, we applied laser engraving to the anatase TiO 2 and studied the consequent changes in its structure and property as well as the properties of TiO 2 supported platinum (i.e., Pt/TiO 2 ) catalyst. The laser engraving enlarged the particle size, formed rutile phase and created defects (i.e., oxygen vacancy (O v ) and Ti 3+ ) in anatase TiO 2 . This induced band gap change and enhanced visible light absorption. The defects created by laser engraving are stable and more reducible than those existed in the pristine TiO 2 . The defective TiO 2 is structurally stable and has great redox properties. The metal-support interaction in the Pt/defective TiO 2 catalyst is stronger than that of the pristine Pt/TiO 2 catalyst, which enabled higher reactivity and selectivity in hydrogenation of 3-nitrostyrene and furfuryl alcohol. Laser-engraved TiO 2 has been rarely studied for thermal catalysis. This work provides basic understanding of material properties and catalysis application of laser-engraved catalyst supports and catalysts in field of thermal catalysis.

25 ENERGY STORAGE↗
DOE OSTI2022

Differentiating supported platinum single atoms, clusters and nanoparticles by styrene hydrogenation

Supported metal catalysts often consist of metal sites ranging from nanoparticles to subnanometer clusters and single atoms. It remains a necessity to differentiate these sites to guide design of optimal catalysts. Here we report a simple method to assess the distribution of metal active sites in catalyst samples. The method takes the advantage of the structure sensitivity of styrene hydrogenation over titania supported platinum (Pt) catalysts with Pt aggregates varied from single atom to ~1.40 nm nanoparticles. The physicochemical properties were characterized by STEM, XPS, XANES, H2-TPR and CO-chemisorption measurements. The reactivity of Pt sites was quantified by styrene hydrogenation at ambient conditions. The nanometer-sized Pt clusters have significantly higher activity than Pt nanoparticles, sub-nanometer clusters or isolated single atoms. Additionally, the relationship between activity and structural/electronic properties of Pt sites influenced by particle sizes was discussed. Similar relationship was found in the carbon supported Pt catalysts.

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

Machine learning predictions for local electronic properties of disordered correlated electron systems

We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluation of mitigation strategies for radioactive fission gases in fluoride-salt-cooled high-temperature reactors

Here, the Fluoride-salt-cooled High-temperature Reactor (FHR) is a promising Generation IV nuclear reactor due to its improved safety design, near atmospheric working pressure, and high electric power conversion efficiency. However, control of radioactive fission gases, such as tritium, is a critical issue in FHRs due to the significantly larger production rate and potentially larger leakage rate of tritium compared to those in Light Water Reactors (LWRs). Therefore, this study proposes two mitigation strategies for tritium in FHRs: Double-Wall Heat eXchanger with a Tritium Carrier (DWHX-TC) option and Single-Wall Heat eXchanger with a Tritium Barrier (SWHX-TB) option. For the DWHX-TC option, two tube surface configurations, i.e., plain and fluted tubes, and four tritium carriers, i.e., helium, FLiBe, FLiNaK, and KF-ZrF 4 , are initially considered, among which the best tube configuration and promising tritium carrier are then selected and used for design optimization of the DWHX. For the SWHX-TB option, two cases, tritium barriers with and without cracks, are investigated in this study. In addition, the two mitigation strategies are evaluated by an in-house, one-dimensional, coupled HEat and MAss Transfer (HEMAT) code developed to predict the leakage rate of tritium in nuclear systems. Our analysis shows that (1) a double-wall configuration using fluted tubes as both the inner and outer tubes is better than other double-wall configurations investigated; (2) helium, as a tritium carrier, is superior to other candidates, including FLiBe, FLiNaK, and KF-ZrF 4 ; (3) the leakage rate of tritium (into the atmosphere) is reduced from 3400 Ci/day, taking the Advanced High-Temperature Reactor (AHTR) as a reference, to 4.0 Ci/day for an optimum design of the DWHX-TC option using helium as the tritium carrier and 1.7 Ci/day for an optimum design of the SWHX-TB option using 30-µm thick silicon carbide (SiC) as the tritium barrier (no cracks); and (4) potential cracks in tritium barriers may significantly deteriorate mass transfer performance of the SWHX-TB option. For example, a cracking rate of 0.1% leads to an increase of 694.1% in the leakage rate under the conditions investigated.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

A 4 kV/120 A SiC Solid-State DC Circuit Breaker Powered By a Load-Independent IPT System

This article introduces a 4 kV/120 A solid-state dc circuit breaker (DCCB) based on discrete SiC mosfets. The DCCB is designed in a five-layer tower structure. Each layer consists of a circular main conduction branch and an attached gate driver. There are two primary benefits of the proposed DCCB. First, it reduces conduction loss with multiple devices in parallel. Second, it achieves an ultrafast response speed with SiC mosfets. Moreover, the gate drivers of the DCCB are powered by a domino inductive power transfer (IPT) system. It achieves the load-independent constant-voltage output characteristics, which means the outputs are immune to load variations. Additionally, an IPT system prototype is implemented to test the power transfer performance. At 500-kHz frequency, the total output power reaches 15.73 W, which is sufficient to power on five gate drivers, with a peak transfer efficiency of 75.4%. The IPT system is tested to power a 4 kV/120 A DCCB prototype. It validates that the DCCB is effective to turn off 120 A current within 3.5 μs.

42 ENGINEERING↗
DOE OSTI2022

Anomalous phase separation in a correlated electron system: Machine-learning–enabled large-scale kinetic Monte Carlo simulations

Significance Phase separation is crucial to the functionalities of many correlated electron materials with notable examples including colossal magnetoresistance in manganites and high- T c superconductivity in cuprates. However, the nonequilibrium phase-separation dynamics in such systems are poorly understood theoretically, partly because the required multiscale modeling is computationally very demanding. With the aid of machine-learning methods, we have achieved large-scale dynamical simulations in a representative correlated electron system. We observe an unusual relaxation process that is beyond the framework of classical phase-ordering theories. We also uncover a correlation-induced freezing behavior, which could be a generic feature of phase separation in correlated electron systems.

Zhang, Sheng↗
DOE OSTI2022

Convective heat transfer and friction factor characteristics of molten salts in spirally fluted tubes

Spirally fluted tubes have been widely used for heat exchangers due to their superior heat transfer enhancement. However, most of the previous studies focused on the effects of a limited number of geometric parameters, i.e., the flute pitch and flute depth, on convective heat transfer and friction factor characteristics of low-Prandtl-number fluids, i.e., air and water. The correlations developed in these studies may not be accurate or applicable for medium-Prandtl-number fluids, such as molten salts. A numerical analysis using a Computational Fluid Dynamics (CFD) tool, STAR–CCM+, is therefore carried out in this study to systematically investigate the effects of four geometric parameters, including the flute pitch ρ, flute depth e, flute start number N s (or flute helix angle θ), and trough length L tr on convective heat transfer and friction factor characteristics of a medium-Prandtl-number fluid, FLiNaK (46.5LiF-11.5NaF-42KF mol %), in spirally fluted tubes. Additionally, the convective heat transfer and Darcy friction factor correlations are proposed and validated, with ± 20% uncertainties, for medium-Prandtl-number fluids under the following conditions: Re = 88–1600, Pr = 2.5–40, ρ/D c = 0.44–3.51, e/D c = 0.10–0.40, θ/90= 0.20–0.81, and L tr /D c = 0.71–2.16. The correlations proposed help improve the design of spirally fluted-tube heat exchangers.

42 ENGINEERING↗
DOE OSTI2022

Augmented Gaussian random field: Theory and computation

We propose the novel augmented Gaussian random field (AGRF), which is a universal framework incorporating the data of observable and derivatives of any order. Rigorous theory is established. We prove that under certain conditions, the observable and its derivatives of any order are governed by a single Gaussian random field, which is the aforementioned AGRF. As a corollary, the statement "the derivative of a Gaussian process remains a Gaussian process" is validated, since the derivative is represented by a part of the AGRF. Moreover, a computational method corresponding to the universal AGRF framework is constructed. Both noiseless and noisy scenarios are considered. Formulas of the posterior distributions are deduced in a nice closed form. A significant advantage of our computational method is that the universal AGRF framework provides a natural way to incorporate arbitrary order derivatives and deal with missing data. We use four numerical examples to demonstrate the effectiveness of the computational method. The numerical examples are composite function, damped harmonic oscillator, Korteweg-De Vries equation, and Burgers' equation.

Mathematics↗