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Extra contribution to the crystal stability of insensitive explosive TATB: The cooperativity of intermolecular interactions

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Defence Technology（防务技术） 2023年第7期25卷 88-98页

作者： Zhi-xiang Zhang Yi-tao Si Tao Yu Wei-peng Lai Yi-ding Ma Mao-chang Liu Ying-zhe Liu Bo-zhou Wang State Key Laboratory of Fluorine&Nitrogen Chemicals Xi'an Modern Chemistry Research InstituteXi'an710065PR China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'an710049PR China

An in-depth analysis on the cooperativity of intermolecular interactions including hydrogen bonding andπ-π stacking in 1,3,5-triamino-2,4,6-trinitrobenzene(TATB) crystal was studied. Two quantities, cooperativity rate and energy, were defined to evaluate the nature and strength of cooperativity in a series of clusters diverging from 1D to 3D prototypes. The origin and mechanism of the cooperative effect were settled to demonstrate that the nature of cooperativity is determined by whether the non-covalent interactions compete or promote with each other, which is manifested by the changing trend of electron transfer. There exists obvious cooperative effect in intra-layer and inter-layer structures as they own the equivalent non-covalent interactions, while anti-cooperative effect is also observed if two interactions correlate with each other. On the whole, in the process of crystal formation, the apparent cooperativity is the check and balance of the two effects, which is capable to support a global interaction among all of molecules and contribute to the stabilization of system. Based on the results, one may get a new insight to understand the relationship between non-covalent interactions and low impact sensitivity.

关键词： Cooperativity Non-covalent interaction Low-sensitivity Explosives Charge transfer

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Study on iterative algorithm of full plate cross-flow and counter-flow printed circuit heat exchanger for fluoride-salt-cooled high-temperature advanced reactor

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International Journal of Advanced Nuclear Reactor Design and Technology 2023年第2期5卷 86-96页

作者： Li, Xinze Zhang, Dalin Li, Xinyu Tian, Wenxi Qiu, Suizheng Su, G.H. State Key Laboratory of Multiphase Flow in Power Engineering Shaanxi Key Laboratory of Advanced Nuclear Energy and Technology School of Nuclear Science and Technology Xi'an Jiaotong University Xi'an710049 China

In the concept of Fluoride-Salt-cooled high-Temperature Advanced Reactor (FuSTAR), the Printed Circuit Heat Exchanger (PCHE) is mainly considered in its supercritical carbon dioxide (S–CO2) Brayton cycle secondary loop. The design of the PCHE is based on the property of working fluid provided by the Brayton cycle system design. Therefore, a fast and iterative PCHE design method is required. In this study, a mathematical model based on Picard's iterative method is proposed. The model can solve full plate temperature field with complex boundary conditions and initial values including cross-flow and counter-flow PCHE in parallel. Based on FuSTAR Brayton cycle design conditions, three sizes of cross-flow and counter-flow PCHEs are simulated respectively by the mathematical model. Compared with Computational Fluid Dynamics (CFD) models, a one and three-dimensional coupling model and a three-dimensional model, the mathematical model reduced the computing time from 1 to 10 h to 1–10 s, and the maximum temperature mean deviation is 18.6% for the smallest size case because of the edge effect and local disturbance, but 8.4% for other size. Taking secondary loop recuperator design as example, the computing speed and accuracy of the mathematical model can meet the design requirements of FuSTAR PCHE. © 2023 Xi'an Jiaotong University

关键词： Carbon dioxide

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BiOI晶体缺陷工程提升光催化CO2到C2产物转化性能（英文）

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Science China Materials 2025年第5期68卷 1561-1569页

作者：黄富霞刘一菲王峰刘亚郭烈锦 International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong University

BiOI材料在光催化CO2还原领域展现出巨大潜力,但其较弱的CO2的活化能力与较差的载流子分离效率严重制约了光催化转化效率.本研究通过构建富含丰富晶体缺陷的BiOI基光催化剂有效地提高了其光催化性能.结合X射线衍射、拉曼、和高分辨透射... 详细信息

BiOI材料在光催化CO2还原领域展现出巨大潜力,但其较弱的CO2的活化能力与较差的载流子分离效率严重制约了光催化转化效率.本研究通过构建富含丰富晶体缺陷的BiOI基光催化剂有效地提高了其光催化性能.结合X射线衍射、拉曼、和高分辨透射电子显微镜表征,证实了BiOI-LD和BiOI-TC催化剂中分别存在晶格畸变和孪晶结构缺陷.紫外-可见光谱、微孔与化学吸附分析,以及光致发光光谱表征结果表明,晶体缺陷的引入显著增强了光催化剂的光吸收能力、CO2吸附能力、载流子传输效率及寿命.电子顺磁共振光谱进一步证实BiOI-TC中超氧自由基的生成量显著提升,表明晶体缺陷构筑有效增强了催化剂表面反应活性.因此, BiOI-TC催化剂实现了6.2μmol g-1h-1的CH3CH2OH生成速率,且选择性达到100%.通过原位FTIR研究识别了生成CH3CH2OH的关键中间体（*CO、*COCO、*CHO和*CH2）,并揭示BiOI-LD中C2H6的生成与*CH3中间体的形成密切相关.

关键词： photocatalysis CO2 reduction BiOI crystal defects CH3CH2OH C2H6

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An active learning workflow for predicting hydrogen atom adsorption energies on binary oxides based on local electronic transfer features

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Green Energy & Environment 2024年第10期9卷 1489-1496页

作者： Wenhao Jing Zihao Jiao Mengmeng Song Ya Liu Liejin Guo International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityShaanxi710049Xi'anChina Department of Energy and Power Engineering Shandong University of TechnologyZibo255000ShandongChina

Machine learning combined with density functional theory(DFT)enables rapid exploration of catalyst descriptors space such as adsorption energy,facilitating rapid and effective catalyst ***,there is still a lack of models for predicting adsorption energies on oxides,due to the complexity of elemental species and the ambiguous coordination *** work proposes an active learning workflow(LeNN)founded on local electronic transfer features(e)and the principle of coordinate rotation *** accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures,LeNN mitigates abrupt feature changes due to different element types and clarifies coordination *** a result,it enables the prediction of^(*)H adsorption energy on binary oxide surfaces with a mean absolute error(MAE)below 0.18 ***,we incorporate local coverage(θ_(l))and leverage neutral network ensemble to establish an active learning workflow,attaining a prediction MAE below 0.2 eV for 5419 multi-^(*)H adsorption *** findings validate the universality and capability of the proposed features in predicting^(*)H adsorption energy on binary oxide surfaces.

关键词： Machine learning Adsorption energy Binary oxide Electron transfer Active learning

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Thermal physical applications of carbon dioxide:Recent progress,challenges and perspective

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Resources Chemicals and Materials 2023年第4期2卷 288-311页

作者： Pei Duan Kun Jiang Jinwen Shi Hui Jin State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityShaanxi710049PR China

Carbon dioxide(CO_(2))is one of the main factors contributing to the greenhouse *** dependence on fossil fuels has led to increasing levels of carbon dioxide in the atmosphere every *** it is far from enough to solve the climate problem by reducing the consumption of fossil fuels to cut down carbon dioxide *** recent years,a series of researches on Carbon Capture,Utilization and Storage(CCUS)have been carried out in various countries around the ***_(2) is a nontoxic,tasteless and stable gas at normal ***,when it reaches supercritical state after rising temperature and pressure,it has the characteristics of low viscosity,high diffusivity and high density,and is widely used in green,pollution-free and efficient development *** of these unique properties,supercritical carbon dioxide(sCO_(2))has attracted more and more attention from ***_(2) has been widely used in many aspects by virtue of its high solubility and easy *** from previous reviews which only introduced the application of sCO_(2) property,this paper introduces the current research status of the application of the thermodynamic property of carbon dioxide in extraction,dyeing,pharmaceutical,power generation,heat transfer and exploitation of unconventional oil and gas,and mainly analyzes each application in detail from the aspects of working mechanism and improving working ***,the research direction and problems needed to be solved for the application of CO_(2) thermal physics are proposed,which pave the way for other new applications.

关键词： Utilization of CO_(2) Supercritical state Thermal physical applications Extraction Heat transfer Oil and gas exploitation

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Fast design of catalyst layer with optimal electrical-thermal-water performance for proton exchange membrane fuel cells

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Journal of Energy Chemistry 2023年第6期81卷 642-655,I0014页

作者： Jing Yao Yuchen Yang Xiongpo Hou Yikun Yang Fusheng Yang Zhen Wu Zaoxiao Zhang School of Chemical Engineering and Technology Xi’an Jiaotong UniversityXi’an 710049ShaanxiChina State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an 710049ShaanxiChina

The catalyst layer(CL)is the core component in determining the electrical-thermal-water performance and cost of proton exchange membrane fuel cell(PEMFC).Systemic analysis and rapid prediction tools are required to improve the design efficiency of *** this study,a 3D multi-phase model integrated with the multi-level agglomerate model for CL is developed to describe the heat and mass transfer processes inside ***,a research framework combining the response surface method(RSM)and artificial neural network(ANN)model is proposed to conduct a quantitative analysis,and further a rapid and accurate *** the help of this research framework,the effects of CL composition on the electrical-thermal-water performance of PEMFC are *** results show that the mass of platinum,the mass of carbon,and the volume fraction of dry ionomer has a significant impact on the electrical-thermal-water *** the selected points,the sensitivity of the decision variables is ranked:volume fraction of dry ionomer>mass of platinum>mass of carbon>agglomerate *** particular,the sensitivity of the volume fraction of dry ionomer is over 50%at these ***,the comparison results show that the ANN model could implement a more rapid and accurate prediction than the RSM model based on the same sample *** in-depth study is beneficial to provide feasible guidance for high-performance CL design.

关键词： Catalyst layer Agglomerate model Sensitivity analysis Response surface Artificial neural network

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EFFECT OF INNER FIN TUBE STRUCTURE ON COMPREHENSIVE PERFORMANCE OF SUPERCRITICAL CARBON DIOXIDE AND LEAD BISMUTH EUTECTIC HEAT EXCHANGER

EFFECT OF INNER FIN TUBE STRUCTURE ON COMPREHENSIVE PERFORMA...

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ASME 2023 Heat Transfer Summer Conference, HT 2023

作者： Shuhan, Liu Ji’an, Liu Qingjiang, Liu Xianliang, Lei State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China

ISBN: (纸本)9780791887165

In the combined system of lead cooled fast reactor (LFR) and supercritical carbon dioxide (S-CO2) Brayton cycle, the intermediate heat exchanger plays a key role in the whole power system. However, the existing heat exchanger can not meet the trend of miniaturization of lead cooled fast reactor. Considering the thermo-physical properties and heat transfer behaviors in both S-CO2 and liquid lead bismuth eutectic (LBE) are significantly different, an asymmetric compact coupled heat exchanger learning from Honeycomb structure is proposed. Through numerical simulation, it is found that the thermal resistance mainly exists in the cold side. In order to enhance the heat transfer at the S-CO2 side, the fin tube is adopted at the cold side. The results show that the heat transfer performance and friction factor of the heat exchanger increase with the increase of fin height, width and number of fins due to the increase of heat transfer area. When the fin height is increased, PEC gradually increases at low inlet velocity, and then decreases at high inlet velocity;When the fin width is increased, PEC increases first and then decreases at low inlet velocity, and decreases gradually at high inlet velocity;With the increase of the number of fins, PEC showed an increasing trend at different inlet velocities. © 2023 by ASME.

关键词： Supercritical fluid extraction

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NUMERICAL SIMULATION OF FLUID-STRUCTURE COUPLING FOR THE MAIN PUMP OF LEAD COOLED FAST REACTOR 30

NUMERICAL SIMULATION OF FLUID-STRUCTURE COUPLING FOR THE MAI...

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30th International Conference on Nuclear Engineering, ICONE 2023

作者： Xiang, Zutao Li, Liangxing Zhao, Jiayuan Xu, Xiangyang State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China

ISBN: (纸本)9784888982566

The main pump blades of lead cooled fast reactor have complex mechanical characteristics, and there are complex fluid-structure coupling problems in the structural analysis of the impeller. In this paper, CFX software is mainly used for numerical simulation to carry out one-way fluid-structure coupling research on the moving blade of the main pump. Generally, three kinds of materials as Ti3SiC2, T91 steel and 304 stainless steel are considered for the moving blade of main pump and the deformation distribution and equivalent stress distribution of the three models under the three moving blade materials are analyzed respectively. Finally, the modal analysis of the moving blade of the main pump is carried out. The results show that the resistance to deformation of moving blade made in Ti3SiC2 is better than those of T91 steel and 304 stainless steel;The equivalent stress on the pressure surface of Ti3SiC2 is slightly higher than those of T91 steel and 304 stainless steel, and the maximum equivalent stress on the pressure surface of moving blade occurs on the inner edge of the blade. This research can provide reference for the design of moving blades, and help to improve the service life of the main pump. © 2023 by JSME.

关键词： Numerical models

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Base-or acid-assisted polystyrene plastic degradation in supercritical CO_(2)

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Waste Disposal and Sustainable Energy 2023年第2期5卷 165-175页

作者： Yanbing Liu Jinwen Shi Liuhao Mao Bingru Lu Xing Kang Hui Jin International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong University28 West Xianning RoadXi’an710049ShaanxiChina

Plastic has caused serious"white pollution"to the environment,and the highly inert characteristics of plastic bring a major challenge for *** fluids have unique physical properties and have been widely used in various *** this work,supercritical CO_(2)(Sc-CO_(2))with mild conditions was selected and assisted by NaOH/HCl solution to degrade polystyrene(PS)plastic,and the reaction model was designed using response surface methodology(RSM).It was found that,regardless of the types of assistance solutions,the factors affecting PS degradation efficiencies were reaction temperature,reaction time,and NaOH/HCl *** the temperature of 400℃,time of 120 min,and base/acid concentration of 5%(in weight),0.15 g PS produced 126.88/116.99±5 mL of gases with 74.18/62.78±5 mL of H2,and consumed 81.2/71.5±5 mL of CO_(2).Sc-CO_(2)created a homogeneous environment,which made PS highly dispersed and uniformly heated,thus promoting the degradation of ***,Sc-CO_(2)also reacted with the degradation products to produce new CO and more CH_(4)and C_(2)H_(x)(x=4,6).Adding NaOH/HCl solution not only improved the solubility of PS in Sc-CO_(2),but also provided a base/acid environment that reduced the activation energy of the reaction,and effectively improved the degradation efficiencies of *** short,degrading PS in Sc-CO_(2)is feasible,and better results are obtained with the assistance of base/acid solution,which can provide a reference for the disposal of waste plastics in the future.

关键词： Plastic degradation Polystyrene Supercritical CO_(2) NaOH HCl

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Electrospinning engineering of gas electrodes for high-performance lithium-gas batteries

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Carbon Energy 2024年第10期6卷 353-398页

作者： Jingzhao Wang Xin Chen Jianan Wang Xiangming Cui Ze Wang Guangpeng Zhang Wei Lyu Maxim Shkunov S.Ravi P.Silva Yaozu Liao Kai Yang Wei Yan State Key Laboratory of Multiphase Flow in Power Engineering Department of Environmental Science and EngineeringSchool of Energy and Power EngineeringXi'an Jiaotong UniversityXi'anChina Advanced Technology Institute University of SurreyGuildfordSurreyUK State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of Materials Science and EngineeringDonghua UniversityShanghaiChina

Lithium-gas batteries(LGBs)have garnered significant attention due to their impressive high-energy densities and unique gas conversion ***,the practical application of LGBs faces substantial challenges,including sluggish gas conversion kinetics inducing in low-rate performance and high overpotential,along with limited electrochemical reversibility leading to poor cycle *** imperative task is to develop gas electrodes with remarkable catalytic activity,abundant active sites,and exceptional electrochemical ***,a versatile and well-established technique for fabricating fibrous nanomaterials,has been extensively explored in LGB *** this work,we emphasize the critical structure-property for ideal gas electrodes and summarize the advancement of employing electrospun nanofibers(NFs)for performance enhancement in *** elucidating the fundamental principles of LGBs and the electrospinning technique,we focus on the systematic design of electrospun NF-based gas electrodes regarding optimal structural fabrication,catalyst handling and activation,and catalytic site optimization,as well as considerations for large-scale *** demonstrated principles and regulations for electrode design are expected to inspire broad applications in catalyst-based energy applications.

关键词： carbon nanofibers electrocatalyst electrospinning gas electrodes metal-gas batteries

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