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Graph neural network-driven prediction of high-performance CO_(2)reduction catalysts based on Cu-based high-entropy alloys

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Chinese Journal of Catalysis 2025年第4期71卷 197-207页

作者： Zihao Jiao Chengyi Zhang Ya Liu Liejin Guo Ziyun Wang International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityShaanxi 710049China School of Chemical Sciences University of AucklandAuckland 1010New Zealand

High-entropy alloy(HEA)offer tunable composition and surface structures,enabling the creation of novel active sites that enhance catalytic performance in renewable energy ***,the inherent surface complexity and tendency for elemental segregation,which results in discrepancies between bulk and surface compositions,pose challenges for direct investigation via density functional *** address this,Monte Carlo simulations combined with molecular dynamics were employed to model surface segregation across a broad range of elements,including Cu,Ag,Au,Pt,Pd,and *** analysis revealed a trend in surface segregation propensity following the order Ag>Au>Al>Cu>Pd>*** capture the correlation between surface site characteristics and the free energy of multi-dentate CO_(2)reduction intermediates,a graph neural network was designed,where adsorbates were transformed into pseudo-atoms at their centers of *** model achieved mean absolute errors of 0.08–0.15 eV for the free energies of C_(2)intermediates,enabling precise site activity *** indicated that increasing the concentration of Cu,Ag,and Al significantly boosts activity for CO and C_(2)formation,whereas Au,Pd,and Pt exhibit negative *** screening stable composition space,promising HEA bulk compositions for CO,HCOOH,and C_(2)products were predicted,offering superior catalytic activity compared to pure Cu catalysts.

关键词： Density functional theory Machine learning CO_(2)reduction High entropy alloys Graph neural network

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Flocculation of suspended cohesive particles in Rayleigh-Bénard turbulence

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Physical Review Fluids 2025年第2期10卷 024305-024305页

作者： Han Huang Shuaiqi Zhao Rui Zhang Binbin Pei Kunpeng Zhao Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Key Laboratory of Mechanics on Disaster and Environment in Western China The Ministry of Education of China Lanzhou University Lanzhou 730000 China

We employ a four-way coupled numerical approach to investigate the dynamics of suspended cohesive particles in Rayleigh-Bénard turbulence. The Stokes drag, cohesive, and direct contact forces between primary particles are captured in detail, yielding the phenomena of flocs' aggregation, breakage, and deformation. The momentum and thermal exchange between primary particles and the fluid are considered based on the Source-in-Cell method. We found that the initial increase of the average floc size indicates a temporary flocculation phase, which is followed by an equilibrium phase where the average floc size becomes stable, reflecting the balance between aggregation and breakage. Different from the traditional perspective, which attributed the local accumulation of particles to their gravity, we found that the suspended particles still tend to accumulate in the bottom hot boundary layer region. This accumulation is primarily driven by the temperature-induced variation in aggregation strength and the nonuniform spatial distribution of floc inertia. Additionally, the stronger cohesion yields a reduction in momentum intensity of the thermal plumes, primarily due to the more pronounced weakening of fluid momentum by the larger flocs.

关键词： Momentum

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Infectious cough droplet dynamics in a makeshift hospital isolation ward

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Physics of Fluids 2025年第2期37卷

作者： Norvihoho, Leslie Kojo Liu, Yi Yin, Jing Zhu, Xin-Gang Yu, Hai-Tao Wang, Qi-Di Chen, Bin Zhou, Zhi-Fu State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Shaanxi Xi'an710049 China China Nuclear Power Engineering Co. Ltd. Beijing China

The COVID-19 pandemic highlighted the need for rapidly deployable healthcare facilities, leading to increased use of modular construction methods. Nonetheless, knowledge about airflow patterns and the spread of bioaerosols in these wards remains insufficient, potentially heightening the risk of cross-infection among healthcare workers and patients. This paper presents a ventilation design for a modular negative-pressure ward aimed at reducing the spread of infectious particles. We investigate the effects of various ventilation designs, patient postures (sitting and supine), and air changes per hour (ACH) on the spread of infectious cough droplets in an airborne infection isolation room using large eddy simulation and the Eulerian-Lagrangian model. Findings show that ceiling exhaust grilles (design 2) resulted in the lowest radial dispersion (3.64 m) at 12 ACH, while sidewall exhausts (baseline) performed best at higher ACH levels. Seated patients had quicker droplet evaporation compared to those in a supine position. The best setups for reducing droplet survival included exhaust grilles at the bed's bottom and ceiling, maintaining a minimum of 12 ACH. Cases 5 and 13, with grilles over the patient's head and at the bed's bottom, showed the lowest concentrations of DPM, under 0.008 km−3 near the source and less than 0.001 km−3 mid-room. Sitting posture consistently led to lower DPM concentrations. This research emphasizes the critical role of exhaust placement in reducing droplet re-circulation and transmission risks, ultimately contributing to improved ventilation strategies and infection control in AII rooms. © 2025 Author(s).

关键词： Ceilings

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Surface display of CadR protein on Rhodopseudomonas palustris CGA009 for enhanced heavy metal bioremediation

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Journal of Hazardous Materials 2025年 494卷 138592页

作者： Wang, Minmin Gao, Zixuan Jiang, Qiushi Mu, Xuefang Jiang, Youmin Li, Yanjing Zhang, Sihu Cao, Wen Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xianning West Road Xi'an710049 China

Heavy metal pollution poses significant ecological and public health risks, and surface display engineering shows promise for bioremediation in this area. Although anoxygenic photosynthetic purple nonsulfur bacteria (PNSB) have been effectively applied to degrade pollutants due to their metabolic versatility, the use of surface display technology in PNSB remains very limited. In this study, we constructed a surface display system using Rhodopseudomonas palustris CGA009 as the host. The metal-binding protein CadR was fused with outer membrane protein A (OmpA) and expressed in CGA009. SDS-PAGE and immunofluorescence analysis identified the successful expression of the fusion protein on the cell surface. In addition, we used flow cytometry to explore the enhancement effects of linker peptides and different promoters on surface display efficiency under different light intensities. The surface display system enhanced the heavy metal resistance of the host bacteria, and the maximum removal rate of Cd2 + reached 95.6 %. By means of Langmuir isotherm analysis, the maximum biosorption capacity of the system for Cd2+ is 101.11 mg/g. The system demonstrates feasibility for application in complex real-world environmental samples. The presence of various metal ions does not interfere with the system's specific adsorption of Cd²⁺. It can stably maintain an adsorption efficiency of over 80 % under conditions of pH 6–8, temperatures of 20–35°C, and light intensity of 1000–6000 lux. Additionally, the system achieves a removal efficiency of 94.3 % in Cd wastewater. In summary, this study provides a reference for the development of photosynthetic bacterial surface display systems and provides an advanced bioremediation strategy for heavy metal contaminated wastewater. © 2025 Elsevier B.V.

关键词： Bioremediation

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Novel numerical method establishment and performance evaluation for rotary adsorption and desorption wheel for carbon capture

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Applied Thermal engineering 2025年 274卷

作者： Gao, Rongze Wang, Limin Wang, Chang'an Tang, Chunli Li, Yuhang Che, Defu State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power Engineering Xi'an Jiaotong University Xi'an710049 China School of Mechanical Engineering Xi'an Shiyou University Xi'an710065 China

Due to the great compactness and ease of operation, the rotary adsorption and desorption wheel (RADW) is applicable for carbon capture in power plants using temperature swing adsorption (TSA). Commercial CFD-based software such as Fluent is commonly used to evaluate the RADW performance but the computing time is too long. However, few studies have focused on the computational efficiency and stability of complicated coupled heat and mass transfer processes in the RADW. A detailed iteration format and method for independent programming is urgently needed for both rapid design calculation and real-time performance monitoring in power plants. A novel rapid solution method using the mixed implicit and explicit (MIE) strategy to achieve the cyclic steady state (CSS) in the rotary bed was proposed, which can be used for heat transfer, mass transfer, and the coupled transfer processes. A comparison in terms of accuracy and efficiency was made between Fluent and the proposed method. In order to illustrate the applicability and universality of the proposed method, characteristics of the mass and temperature distribution in the RADW packed with amine-functionalized G3M were obtained, and the effects of different parameters on the adsorption and desorption behavior of RADW were studied. The correlation for the adsorption efficiency calculation operation was fitted, with which the adsorption efficiency under different operating conditions can be quickly obtained. © 2025

关键词： Osmosis

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Thermal management performance and optimization of a hybrid system integrating liquid cooling and fin-enhanced phase change material for large-capacity energy storage battery pack

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Energy Conversion and Management 2025年 336卷

作者： Lin, Xiang-Wei Zhou, Zhi-Fu Liu, Maochang Chen, Bin Lu, You-Jun Jing, Deng-Wei Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China

Battery energy storage systems become increasingly important to address the intermittency of renewable energies, but their widespread adoption is still hindered by thermal concerns. However, a single thermal management strategy cannot ensure the overall performance of energy storage battery systems. In this study, a hybrid strategy combining topological fin structure, phase change material, and active liquid cooling is established for 280 Ah lithium-ion battery pack. A fluidic-thermal-phase change coupled model is built and verified experimentally. Meanwhile, a novel comprehensive evaluation parameter is defined to feature the overall performance of thermal management system. Based on this, comparative investigations are conducted to assess the efficiency of three cooling strategies. Despite additional weight caused by hybrid design, topological fin structure not only constructs the thermal conduction in phase change material but also dissipates the accumulated heat by connecting cold plate. Additionally, the impacts of fin fraction, thickness of phase change material, and inlet velocity are systematically explored using single-factor analysis. Furthermore, a surrogate-based model is utilized to reveal the interactions between design parameters and system performance, while accomplishing a global optimization. In contrast to original design, comprehensive evaluation parameter is reduced by 0.218, 0.273, 0.256, and 0.2 for discharge rates of 0.25, 0.5, 0.75, and 1C, respectively. © 2025 Elsevier Ltd

关键词： Battery storage

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Thermophysical property prediction of supercritical multiple mixtures fluid by molecular dynamics simulation

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Journal of Molecular Liquids 2025年 432卷

作者： Gui, Tete Li, Jiasunle Ge, Zhiwei Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

Supercritical multiple mixtures (H2O/CO2) fluids are produced in the poly-generation system based on supercritical water gasification (SCWG). Understanding the thermophysical property of supercritical multiple mixtures fluid is rather essential to design and industrialize the poly-generation system. At present, the selection of force field models for H2O/CO2 mixtures are rather complicated, chaotic and inconsistent, the calculation of each parameter necessitates the use of one force field model. There is no universal force field model to calculate and conduct thermophysical property of H2O/CO2 at one time in a wide range of temperature within SCW. In this paper, heat capacity, viscosity and thermal conductivity of multiple mixtures in supercritical and near-critical water (575 K–1075 k) are first investigated via a novel common force field model with molecular dynamics (MD) simulations. The effects of different factors including the pressure, temperature and CO2 mass fraction on thermophysical properties of H2O/CO2 at a wide range of temperature were first analyzed and conducted in detail. The calculated results indicate that the phenomenon "critical point drift" for viscosity and thermal conductivity of H2O/CO2 mixtures migrating toward the low temperature region occurs. The drift values of viscosity and thermal conductivity are about 10 K and 28 K. The variation of heat capacity and viscosity of H2O/CO2 mixtures increases with increasing pressures only in low temperatures region (700 K-–800 K), while the thermal conductivity always increases with increasing pressures. When the mass fractions of CO2 increases from 20 % to 40 % and 60 %, the drift values for thermal conductivity and viscosity of H2O/CO2 mixtures decreases from 628 K to 624 K and 620 K, and from 627 K to 618 K and 610 K, respectively, and the peak heat capacity decreases from 64.9 J/mol·K to 52.4 J/mol·K and 45.1 J/mol·K. The fitting polynomial to determine conductivity, viscosity and heat capacity H

关键词： Temperature distribution

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The influence of peak wave-channel clearance on performance characteristics of traveling wave pump

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Energy 2025年 325卷

作者： Li, Gucheng Zhu, Qianming Gu, Qingqing School of Energy and Power Engineering University of Shanghai for Science and Technology Shanghai200093 China Shanghai Key Laboratory of Power Energy in Multiphase Flow and Heat Transfer Shanghai200093 China

Pumped storage plays a significant role in addressing the intermittency associated with solar and wind energy. The research on pumped storage is vital for sustainable development, with the pump serving as a key component. Achieving efficient energy conversion necessitates advancements in pumped storage technology, specifically through the development of novel pump designs that overcome limitations such as cavitation and vibration associated with conventional pumps. This study introduces a traveling wave pump that utilizes a traveling wave motion mechanism within a vertical rectangular flow channel to lift water to higher elevations. A simplified two-dimensional traveling wave plate model is employed to examine the influence of peak wave-channel clearance on pump performance using numerical simulations. The findings indicate that reducing the clearance causes a linear increase in time-averaged efficiency and a corresponding decrease in volumetric loss. Under high head conditions, pump performance is particularly sensitive to variations in clearance. A reduction in clearance accelerates high-speed fluid flow above the contraction point while reducing the low-speed zone below it. Furthermore, it weakens the intensity of the high-speed vortex at the leading edge of the traveling wave plate and the leakage vortex beneath the contraction point. © 2025 Elsevier Ltd

关键词： Vortex flow

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On revised mixture fraction describing multi-stream mixing

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Combustion and Flame 2025年 277卷

作者： Wang, Ziqi Zhang, Weijie Huang, Hai Wang, Jinhua Huang, Zuohua State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

Multi-stream mixing is common in practice but cannot be modeled using the traditional Bilger mixture fraction defined for only two streams. This work was intended to define the multi-stream mixture fractions that can be adopted in flamelet-tabulated combustion models to simulate the multi-stream mixing and combustion. These mixture fractions are expressed as linear combinations of species mass fractions like the Bilger mixture fraction. The present definition is special as the new mixture fractions are nonconservative and can include the preferential diffusion (PD) effects which were often ignored before. Meanwhile, it can be appliable for any number of inlet streams. The multi-stream mixture fractions are derived based on some basic conserved scalars, like the element mass fractions, enthalpy, and transported scalars. Governing equations for the multi-stream mixture fractions are also presented. © 2025 The Combustion Institute

关键词： Volume fraction

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Experimental Study on Heat Transfer Characteristics of Supercritical Carbon Dioxide in a Vertical Circular Tube

SSRN

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SSRN 2025年

作者： Yang, Haikuo Nie, Ruishan Zhang, Kui Tian, Wenxi State Key Laboratory of Multiphase Flow in Power Engineering Department of Nuclear Science and Technology Xi’an Jiaotong University Xi’an710049 China

Supercritical carbon dioxide (S-CO2) nuclear energy and power systems have garnered significant attention for flow and heat transfer experiments because of their compact design, advanced circulation methods, and high thermal efficiency, aligning with future trends in nuclear power plant development. However, the dramatic change in physical properties of S-CO2 near its pseudo-critical point can lead to heat transfer deterioration (HTD) in heat exchangers, potentially damaging the S-CO2 Brayton system. This paper presents an experimental study on the HTD of S-CO2 in a vertical circular tube under forced circulation, examining how heat flux, inlet temperature, and system pressure influence *** analysis delves into the mechanisms of HTD, focusing on the buoyancy and flow acceleration effects. Additionally, the study explores the impact of heat flux and system pressure on S-CO2 natural circulation. Ultimately, the research summarizes the flow and heat transfer characteristics of S-CO2 and proposes a new heat transfer correlation formula, demonstrating an error margin within ±25%, which meets practical engineering requirements. This experimental study contributes valuable data to the understanding of flow and heat transfer phenomena in S-CO2, offering significant insights for future applications. © 2025, The Authors. All rights reserved.

关键词： Nuclear energy

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