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Intra-Ring Bridging:A Strategy for Molecular Design of Highly Energetic Nitramines

Chinese Journal of Chemistry 2021年第10期39卷 2857-2864页

作者： Linyuan Wen Tao Yu Weipeng Lai Jinwen Shi Maochang Liu Yingzhe Liu Bozhou Wang State Key Laboratory of Fluorine&Nitrogen Chemicals Xi'an Modern Chemistry Research InstituteXi'anShaanxi710065 China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'anShaanxi 710049China

Main observation and conclusion Important progress has been made in the development of energetic molecules with high performance by computer-aided molecular design in recent years,but structural novelty of organic scaffolds is *** this work,we propose an intra-ring bridging strategy inspired by the known energetic nitramines to design novel polycyclic and cage energetic *** than 100 energetic structures were designed by introducing the C—C bridges and increasing the ring *** synthesis difficulty is considered besides the two most concerned properties of EMs,energy and *** a comprehensive estimation,a symmetric cage molecule labeled as 8U-30 was finally selected because of its relatively high detonation performance,and comparable impact sensitivity as well as synthetic accessibility with ***,the proposed strategy could be utilized in further molecular design to gain various scaffolds,especially cage structures,for different demands.

关键词： Molecular modeling Energetic materials Cage compounds Computational chemistry Nitramines

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Improved filtered mesoscale interphase heat transfer model

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Particuology 2021年第4期19卷 176-186页

作者： Yu Li Yaxiong Yu Chi Zhang Zheqing Huang Qiang Zhou School of Chemical Engineering and Technology Xi’an Jiao Tong UniversityXi’an 710049China AVIC Xi’an Flight Automatic Control Research Institute Xi’an 710049China State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiao Tong UniversityXi’an 710049China

Mesoscale structures that form in gas-solid flows considerably affect interphase heat transfer.A filtered interphase heat transfer model accounts for the effects of unresolved mesoscale structures is required in coarse-grid *** the literature,researchers obtain the filtered interphase heat transfer coefficient using a correction(Q)to the microscopic interphase heat transfer *** models are based on filtered data in the range 01 is *** percentage can reach approximately 20%when the dimensionless filter size is smaller than 1.028(66.7×the particle diameter).We proposed an improved filtered interphase heat transfer model by considering the data in the range Q<0 and Q>*** evaluated the predictive power of our model in an a priori *** model has much better performance than other models when the dimensionless filter size△<8.222.

关键词： Gas-solid flows Two-fluid model Interphase heat transfer Filtered model Mesoscale

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Boosting photocatalytic water vapor splitting by the integration of porous g-C_(3)N_(4)and carbonized melamine foam

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Science China Materials 2024年第9期67卷 2957-2964页

作者： Shujian Wang Dongjie Liu Chunyang Zhang Jie Huang Shidong Zhao Kejian Lu Biao Wang Hao Peng Yitao Si Maochang Liu International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an710049China School of Chemistry and Chemical Engineering Southeast UniversityNanjing211189China Suzhou Academy of Xi’an Jiaotong University Suzhou215123China Gree Altairnano New Energy Inc. Zhuhai519040China

We report a photothermally-induced liquid-solid/gas-solid-decoupling photocatalytic water-splitting system,where a carbonized melamine foam(CMF)and a porous g-C_(3)N_(4)(PCN)serve as the photothermal substrate and model photocatalyst,***,liquid water is transformed into the gaseous phase over the CMF due to the photothermal effect,and the generated vapor can be split into hydrogen by PCN via the *** unique biphasic photocatalytic system exhibits a high hydrogen production rate of 368.1µmol h^(-1),which is 2.4 and 25.6 times larger than those of the traditional triphasic PCN system(151.7µmol h^(-1))and g-C_(3)N_(4)(CN)system(14.4µmol h^(-1)),*** improved photocatalytic performance is mainly attributed to the optimized energy and mass transfer at the gas-liquid-solid reaction interface,where gas products are rapidly desorbed in the photocatalytic *** work provides a novel strategy to enhance the photocatalytic performance from the perspectives of energy and mass flow.

关键词： photocatalytic photothermal mass transfer g-C_(3)N_(4) gas-solid

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Sub- and Supercritical Water Flooding for Enhanced Oil Recovery in High Water Cut Heavy Oil Reservoirs: An Experimental Study

SSRN

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SSRN 2024年

作者： Miao, Yan Zhao, Qiuyang Huang, Zujie Zhao, keyu Zhao, Hao Guo, Liejin Wang, Yechun State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an710049 China Xinjin Weihua Institute of Clean Energy Research Foshan528216 China

High water cut poses a formidable challenge for heavy oil reservoirs, necessitating a strategy to enhance oil recovery. This study introduces a green-efficient approach - Supercritical Water Flooding (SCWF), suitable for sandstone heavy oil reservoirs with high water cut, compared to conventional subcritical water flooding and steam flooding. A novel experimental system (450°C,30MPa) was established to conduct SCWF experiments for heavy oil from Shengli Oilfield. The results showed that SCWF at 400°C and 25MPa had the recovery factor of 96.27% and the viscosity reduction rate of 61.6% for GD heavy oil. The dynamic process of SCWF is divided into three stages: pressure rising drainage stage, heating and depressurization stage, and miscible flooding stage. Analysis indicates that the high diffusivity, solubility and reactivity of supercritical water make thermal fluid breakthrough, miscible flooding and aquathermolysis reactions become the key mechanisms for high oil recovery and in situ upgrading of SCWF for high water cut heavy oil reservoirs. © 2024, The Authors. All rights reserved.

关键词： Crude oil

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Alkaline Pulping Catalyzed Ordered Conversion of Bark in Supercritical Water

SSRN

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SSRN 2023年

作者： Ge, Hui Huang, Yong Liu, Zhaozheng Liu, Fan Chen, Yu-Nan Guo, Liejin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University No.28 Xianning West Road Xi’an710049 China

The hydrophilicity of lignocellulosic biomass hinders the application of a high concentration slurry for supercritical water gasification, thereby reducing the efficiency of gasification and energy self-sufficiency. A pretreatment method of alkaline pulping with KOH and NaOH was proposed considering initial pressure to prepare high concentration slurry. In this study, bark as lignocellulosic biomass specimen, whose 30wt% and 40wt% slurries, with favorable rheology and stability, was prepared via alkaline pulping successfully. The most economical conditions were 180 °C and 24% KOH addition. The bark macromolecules were restructured due to the hydrolysis of cellulose and lignin by breaking down the hydrogen bond and ether bond with trivial hydrocarbon matrix loss. The scattered crystal growth being created and a reduction of hydrophilic groups facilitated the uniform premixing of bark and water, which is improved by a stable charge system furtherly. Additionally, metal ions could be deposited onto the bark surface during alkaline pulping. The chemical modification leading by alkaline pulping achieved the premixing of feedstock and water to form bark slurry. The conversion barrier was decreased to fulfill the ordered conversion. Consequently, the commendable catalytic effect of 95.66% gasification efficiency was displayed for 40wt% bark slurry with trivial coke yield. The functional groups of organic matter in the slurry were significantly converted into the gas phase, and lattice oxygen was produced in the solid product. The maximum alkali recovery of 80% was achieved at 580 °C. The successful completion of this research affirms the dominance of the pulping-alkali recovery-gasification method for expanding the application of SCWG of lignocellulosic biomass in large engineering projects. © 2023, The Authors. All rights reserved.

关键词： Chemical modification

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Simulation Study on the Dynamic Characteristics of Natural Circulation Coupled Phase Change Material for Equal Height Difference Passive Containment Cooling System

SSRN

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SSRN 2024年

作者： Chen, Weixiong Huang, Yufan Wang, Han Yang, Xiaohu Li, Shaodan Zhao, Quanbin Chong, Daotong State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an710049 China Wuhan Second Ship Design and Research Institute Wuhan430205 China

The passive containment cooling system (PCCS) plays a significant role in ensuring the safety of nuclear power plants. To further reduce peak pressure in the containment during a loss of coolant accident (LOCA), phase change materials (PCMs) are utilized to improve the system’s cooling effectiveness. The dynamic simulation model of PCCS has been developed using Apros software. This article focuses on examining the system’s dynamic characteristics related to various tube startup methods and comparatively analyzing the impact of different PCM thicknesses on heat transfer capacity. The results indicate that post-accident, PCM significantly suppresses peak pressure in the containment. Under the full tube startup method with 4 mm PCM, the peak pressure decreases to 1.75 MPa, whereas under the empty tube startup method, it is reduced to 1.69 MPa. With natural circulation empty tube startup method, PCM can reduce pressure change intensity in the containment but negatively affects natural circulation heat transfer. Although the full tube startup method underperforms the empty tube startup method on suppressing peak pressure, PCM can positively affect natural circulation heat transfer in the early stages of the accident. Empty tube startup offers the advantages of higher heat transfer capacity and lighter weight, making it the optimal choice for ocean nuclear platforms. Additionally, the higher peak power of PCM heat transfer under the empty tube startup method indicates that system can withstand larger thermal shocks. © 2024, The Authors. All rights reserved.

关键词： Thermoelectric equipment

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PLIF thermometry using OH origin from photo dissociation of water 6

PLIF thermometry using OH origin from photo dissociation of ...

引用

6th International Symposium on Laser Interaction with Matter

作者： Li, Guohua Ye, Jingfeng Zhang, Zhenrong Wang, Sheng Shao, Jun Hu, Zhiyun Wang, Jinhua Huang, Zuohua State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an China State Key Laboratory of Laser Interaction with Matter Northwest Institute of Nuclear Technology Xi’an China Shanghai Jiao Tong University Sichuan Research Institute Chengdu China

ISBN: (纸本)9781510660236

A technique that expands the OH-LIF thermometry range is developed. The PLIF of OH from dissociation of water in gas phase is used for temperature measurement both in flame and room air. The thermometry results from photo-fragmentation laser induced fluorescence(PF-PLIF) at time delay from 200ns to 1ms after dissociation agree well with results from PLIF of OH from burning which are calibrated by CARS thermometry. And the results in room air agree with environment temperature at time delay from 50ns to 0.2ms. These two results validate the PF-PLIF thermometry method both in flame and room temperature, which allowing thermometry at low temperature or non-reaction region. At last the PF-PLIF was applied in a jet flow, and the temperature results from PF-PLIF, PLIF and CARS at different height of jet were compared. © 2022 SPIE.

关键词： Dissociation

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Pilot-Scale Photoreforming of Hydrolyzed Polylactic Acid Waste to High-Value Chemicals and H2 via Atomic Ru Integration

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Advanced Energy Materials 2025年

作者： Liu, Feng Zhang, Chunyang Lu, Kejian Yan, Xueli Wang, Yi Jing, Dengwei Guo, Liejin Liu, Maochang International Research Center for Renewable Energy & State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Shaanxi Xi'an710049 China Suzhou Academy of Xi'an Jiaotong University Jiangsu Suzhou215123 China

Photoreforming of polylactic acid (PLA) waste into valuable chemicals offers a promising approach for environmental protection and waste valorization, yet faces challenges of low yields and harsh conditions. Herein, a Cd0.5Zn0.5S nanotwin catalyst decorated with Ru single atoms and clusters is reported, enabling selective photoreforming of PLA into pyruvic acid (PA) and H2. It is demonstrated that Ru single atoms favor PA formation via hydroxyl dissociation, while the further incorporation of Ru clusters serve as active sites for H2 production. This synergistic effect significantly enhances photocatalytic performance, achieving 96.8% PA selectivity and efficient H2 production with a record-breaking apparent quantum efficiency of 83.7% at 400 nm. This approach is scalable for outdoor processes, utilizing direct 1 m2 sunlight irradiation to deliver ≈1191 mL h−1 of H2 and 47.27 mmol h−1 of PA from PLA waste, paving a viable pathway for large-scale simultaneous production of high-value chemicals and H2. © 2025 Wiley-VCH GmbH.

关键词： Photolysis

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Experimental and numerical investigation of two phase ejector performance with the water injected into the induced flow

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International Journal of Advanced Nuclear Reactor Design and Technology 2020年 2卷 15-24页

作者： Chen, WeiXiong Huang, ChenXi Bai, YuPing Chong, DaoTong Yan, JunJie Liu, JiPing State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

When injectors are used in petroleum industries or sea water desalination system, it is a special case that the induced gas is accompanied by water, the ejector is in two-phase operation. In the present study, the ejector performance at two phase flow is investigated experimentally and numerically. The results indicate that: the entrainment ratio would decrease when the water is injected into the induced flow, as well as the pressure ratio. The maximum decrement of entrainment ratio is around 40.5% at sub-critical mode when the motive pressure is 1.0 MPa, the induced pressure is 0.2 MPa, liquid-air ratio is 22%. For the pressure ratio, the maximum decrement is 62.5% when the motive pressure is 1.0 MPa, the induced pressure is 0.5 MPa, liquid-air ratio is 2.87%. However, the lower the induced pressure is, the more obvious the effect of mass flow rate on entrainment rate is, while the effect on pressure ratio is just opposite. Moreover, the performance becomes worse in sub-critical mode than that in critical mode. The effect of NXP on ejector performance also has been analyzed. There exists an optimum NXP whether the two phase flow ejector is in critical mode or sub-critical mode. The optimum NXP for entrainment ratio enlarges from 3.6 mm to 4.4 mm with the increase of water mass flowrate, and is bigger than that of single phase ejector (the optimum NXP is 2.8 mm). This study may provide a beneficial reference for the operation of supersonic ejectors on two phase flow. © 2020 Xi'an Jiaotong University

关键词： Two phase flow

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Accelerating electron transport in Eosin Y by bidentately bridging on BaSnO_(3)for noble-metal-free photocatalytic H 2 production

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Energy Storage and Saving 2023年第1期2卷 328-335页

作者： Jinwen Shi Huaiyu Lu Xing Kang Lulu Hou Feng Chen Yazhou Zhang Kang Chen Xiao Wang Xiangjiu Guan Lijing Ma International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an710049China State Key Laboratory for Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen361005China Department of High-Tech Development Weichai Power Co.Ltd.WeifangShandong261061China China Petroleum Pipeline Engineering Co.Ltd. PipeChinaUrumqi830013China Department of New Energy Project Northwest Engineering Co.Ltd.PowerChinaXi’an710065China

The separation and transport of photogenerated carriers is regarded as a curial factor in photocatalytic H_(2)*** known in solar cells and photoelectron-chemistry,to strengthen the electron conduction for effective utilization of carriers,the electron transport material(ETM)is widely ***,inspired by the function of ETM,we adopted barium stannate(BaSnO_(3),labeled as BSO)as an excellent ETM which had the merits of high electron mobility,suitable conduction band position and simple preparation,to adjust the carrier kinetics of dye Eosin Y(EY)-sensitized photocatalytic ***,the photocatalytic system with the spatial sepa-ration sites of photogenerated carriers excitation and water reduction reaction was elaborately constructed,that was,dye EY-sensitized BSO(EY/BSO)for photocatalytic H_(2)*** photocatalytic H_(2)-production rate of EY/BSO(257𝜇mol·h^(−1)·g EY^(−1))in the absence of noble metals was 28.6 times higher than that of single EY(∼9𝜇mol·h^(−1)·g EY^(−1))under visible-light *** systematic and comprehensive characterizations,the formed electron transport channel by the bidentate bridging of EY on BSO could accelerate the transfer of photogenerated electrons from EY to BSO,promoting the effective separation of photogenerated carriers for the enhanced pho-tocatalytic ***,the water reduction reaction for H_(2)production proceeded on the surface of BSO that acted as the H_(2)-evolution cocatalyst,avoiding the use of high-cost noble ***,based on the well-proved ETM-based concept in the EY/BSO system,La-doped BaSnO_(3)(LBSO)with better electron trans-port ability was adopted to construct EY/LBSO system(344𝜇mol·h^(−1)·g EY^(−1))which showed better photocatalytic activity than EY/BSO.

关键词： Electron transport material Photocatalytic hydrogen production Barium stannate Dye sensitization

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