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ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification

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Energy Storage and Saving 2023年第4期2卷 578-585页

作者： Deming Zhang Shaoqi Wang Yu Feng Zixuan Wang Hui Jin School of Mechanical Engineering and Automation Harbin Institute of TechnologyShenzhenGuangdong518055China Institute of Intelligent Ocean Engineering Harbin Institute of TechnologyShenzhenGuangdong518055China State Key Laboratory of Multiphase Flow in Power Engineering(SKLMF) Xi’an Jiaotong UniversityXi’an710049China

Wastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures *** degradation of these phenolic compounds to hydrogen-rich gasses can prevent envi-ronmental pollution and save *** water(SCW)gasification of phenol is experimentally studied and a reactive force field molecular dynamics(ReaxFF-MD)simulation is conducted to investigate the catalytic mechanism of Ni/Al2 O3 in the phenol *** experimental results indicate that Ni/Al2 O3 facilitates the conversion of phenol to 1-ethoxy butane via ring opening,which is a crucial step for complete *** ReaxFF-MD simulation demonstrated that Ni facilitates the formation of H3 O free radicals and Ni-phenol inter-mediates.H3 O free radicals can be decomposed into H2 and OH free *** the generated OH free radical and Ni-phenol intermediate promote the ring-opening reaction of *** promotes the direct decomposition of phenol into C1,C2,and C3 fragments,which is beneficial for further complete gasification.

关键词： Supercritical water gasification Phenol degradation Ring opening process ReaxFF-MD

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MULTIPLE SOLVERS FOR IMPLICIT TEMPERATURE CALCULATION OF HEAT CONDUCTION WITH THE MPS METHOD 15

MULTIPLE SOLVERS FOR IMPLICIT TEMPERATURE CALCULATION OF HEA...

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15th World Congress on Computational Mechanics and 8th Asian Pacific Congress on Computational Mechanics: Pursuing the Infinite Potential of Computational Mechanics, WCCM-APCOM 2022

作者： Li, Sijun Zhong, Yubao Cai, Qinghang Xiao, Xinkun Guo, Kailun Chen, Ronghua Tian, Wenxi Qiu, Suizheng Su, Guanghui School of Nuclear Science and Technology Shaanxi Key Laboratory of Advanced Nuclear Energy and Technology State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an710049 China

In this study, an implicit algorithm and different solvers are applied to the Moving Particle Semi-Implicit (MPS) method for temperature calculation. The original MPS method uses an explicit method for temperature calculation and is limited by time increment due to diffusion number. In this paper, the heat conduction of plates with Dirichlet boundary condition and Neumann boundary condition is studied. The accuracy of explicit and implicit calculation of plate heat transfer cases are compared. In addition, different solvers are compared. Consequently, it is shown that the error of the implicit algorithm is not much different from the original one. And CG is still the better solver, CGS is also a superior solver. The implicit algorithm increases the size of a single time step by a maximum of 50 times (original diffusion number is 0.2), while the calculation time of a single time step does not increase Substantially, so it has a significant effect on the acceleration of calculation. © 2022 WCCM-APCOM 2022 - 15th World Congress on Computational Mechanics and 8th Asian Pacific Congress on Computational Mechanics: Pursuing the Infinite Potential of Computational Mechanics. All rights reserved.

关键词： Heat conduction

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Numerical Study on Influence of Platen Super-Heaters on Heat Deviation in a 600 MW Tangentially Fired Pulverized-Coal Boiler 9th

Numerical Study on Influence of Platen Super-Heaters on Heat...

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9th International Symposium on Coal Combustion, ISCC 2019

作者： Chen, Kai Zhang, Yan Deng, Lei Che, Defu School of Mechanic Engineering Xijing University Xi’an710123 China State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an710049 China

ISBN: (纸本)9789811616563

In order to investigate effects of platen super-heaters on the heat deviation in the cross-over pass, numerical simulation of a 600 MW tangentially fired pulverized-coal boiler has been studied. Two cases, building super-heaters or not, were established by FLUENT software in this study. Numerical results agree well with measured data of the utility boiler. Results show platen super-heaters break symmetry of velocity distribution at the furnace outlet. The position where peak temperature occurs is affected by platen super-heaters, while the position where peak velocity occurs is not. Platen super-heaters slightly reduce the temperature deviation at the furnace outlet, and enhances the velocity deviation at the furnace outlet. For this boiler, the velocity deviation is the main reason for the heat deviation in the cross-over pass. The simulation results in this study can provide reference for optimization of temperature deviation and velocity deviation in tangentially fired pulverized-coal boiler. © 2022, Tsinghua University Press.

关键词： Furnaces

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Regulation on polymerization degree and surface feature in graphitic carbon nitride towards efficient photocatalytic H2 evolution under visible-light irradiation

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Journal of Materials Science & Technology 2022年第3期98卷 160-168页

作者： Cheng Cheng Chung-Li Dong Jinwen Shi Liuhao Mao Yu-Cheng Huang Xing Kang Shichao Zong Shaohua Shen International Research Center for Renewable Energy(IRCRE) State Key Laboratory of Multiphase Flow in Power Engineering(MFPE)Xi'an Jiaotong University(XJTU)28 West Xianning RoadXi’an 710049China Department of Physics Tamkang University151 Yingzhuan RoadTamsui 25137TaiwanChina

A kind of graphitic carbon nitride(TSC-550) with high polymerization degree and improved surface property was prepared by a new precursor of thiosemicarbazide. The sulfur motif and high nitrogen content in thiosemicarbazide promoted the polymerization of thiosemicarbazide to form graphitic carbon nitride framework with high degree of polymerization, which significantly influenced the electronic structure and surface chemical properties. TSC-550 possessed a narrow bandgap of 2.19 eV that facilitated the utilization of visible light, and possessed a less positive charge, acidic surface that resulted in enhanced hydrogen adsorption ability in water solution, which promoted the H;evolution kinetics. In addition, the extended π-conjugated electronic system promoted the separation and migration of photogenerated charge carries in plane of TSC-550 framework, as well as the increasing interlayer C–N interactions in TSC-550 created conductive paths across the layers to tunnel interlayers for rapid electron transportation. As a result, TSC-550 nanosheets showed excellent photocatalytic H;production activity,the AQY achieved 36.4% at 425 nm.

关键词： Degree of polymerization Graphitic carbon nitride Photocatalysis Solar energy Hydrogen

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Analytical solution for temperature distribution in functionally graded cylindrical shells under convective cooling

Analytical solution for temperature distribution in function...

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作者： Emamian, Amin Amiri Delouei, Amin Karimnejad, Sajjad Jing, Dengwei International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China Department of Mechanical Engineering University of Bojnord Bojnord Iran Mechanical Engineering Department Shahrood University of Technology Shahrood Iran

In the current study, an analytical solution for the temperature distribution in a cylindrical shell that is made of functionally graded material is obtained. The general boundary condition is considered for achieving the solution, and particularly convective cooling plays the dominant role in this problem. The obtained solution is first verified against the numerical data, and then, the credibility of the solution for studying practical problems is tested employing two illustrative test cases with various boundary conditions. Parametric studies are done to evaluate some significant parameters, including material constant, boundary conditions, and convection on temperature distribution. It is seen that boundary condition plays a dominant role in the cooling rate. Material constant does not have a significant effect on the temperature distribution. The current study can be hired to better the design and production process of cylindrical shells made of functionally graded material. © 2021 John Wiley & Sons, Ltd.

关键词： Functionally graded materials

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CFD simulation of thermal hydraulic characteristics in a typical upper plenum of RPV

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Frontiers in Energy 2021年第4期15卷 930-945页

作者： Mingjun WANG Lianfa WANG Yingjie WANG Wenxi TIAN Jian DENG Guanghui SU Suizheng QI State Key Laboratory of Multiphase Flow in Power Engineering Department of Nuclear Science and TechnologyXi’an Jiaotong UniversityXi’an 710049China Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of ChinaChengdu 610213China

A comparative computational fluid dynamics(CFD)study was conducted on the three different types of pressurized water reactor(PWR)upper plenum,named TYPE 1(support columns(SCs)and control rod guide tubes(CRGTs)with two large windows),TYPE 2(SCs and CRGTs without windows),and TYPE 3(two parallel perforated barrel shells and CRGTs).First,three types of upper plenum geometry information were collected,simplified,and adopted into the BORA facility,which is a 1/5 scale system of the four-loop PWR ***,the geometry,including the upper half core,upper plenum region,and hot legs,was built using the Salome *** that,an unsteady calculation to simulate the reactor balance operation at hot full power scenario was ***,the differences of flowrate distribution at the core outlet and temperature distribution and transverse velocity inside the hot legs with different upper plenum internals were *** results suggest that TYPE 1 upper plenum internals cause the largest flowrate difference at the core outlet while TYPE 3 leads to the most even distributed *** distribution and evolution pattern of the tangential velocity inside hot legs is highly dependent on the upper plenum *** counter-rotating swirls exist inside the TYPE 1 hot leg and only one swirl revolving around the hog leg axis exist inside the TYPE 2 hot *** TYPE 3,two swirls like that of TYPE 1 rotating around the hot leg axis significantly increase the temperature homogenization *** research provides meaningful guidelines for the future optimization and design of advanced PWR upper plenum internal structures.

关键词： pressurized water reactor(PWR) upper plenum internal structures temperature distribution computational fluid dynamics(CFD)

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Efficient One-Step Electrochemical Synthesis of Ammonia-Hydrogen Fuel for Clean Energy Applications

SSRN

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SSRN 2025年

作者： Yang, Zhongmei Wang, Xiaoyang Mu, Xiaojiang Hong, Congjie Miao, Lei Novel Battery Materials Research Center of Engineering Technology State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures School of Physical Science and Technology Guangxi University Nanning530004 China State Key Laboratory of Multiphase Flows in Power Engineering Xi’an Jiaotong University Xi’an710049 China

Ammonia-hydrogen fuel, recognized as a quintessential zero-carbon green energy source, presents significant challenges in storage and transportation due to the inherent safety risks associated with hydrogen fuel handling. Leveraging ammonia's potential as an efficient hydrogen storage medium, we focus on developing a novel technology for on-site ammonia decomposition to produce hydrogen under ambient conditions. Here, we employ a straightforward electrochemical process to catalytically decompose ammonia into hydrogen and nitrogen at standard temperature and pressure, with ammonia in its gaseous form directly volatilized from an aqueous ammonia solution. A CeO2@NiCu₃/NF electrocatalyst capable of efficient ammonia decomposition at an impressively low potential (1.27 V vs. RHE) was synthesized. This catalyst demonstrated a Tafel slope of 41.5 mV dec-1, significantly improving electrolysis efficiency. It also exhibited excellent stability during 21 hours of continuous operation. Density Functional Theory (DFT) analysis revealed that the unique composite structure of CeO2 and NiCu3 features a d-band position similar to platinum, optimizing the adsorption-desorption balance of ammonia. Furthermore, the impact of ammonia on the combustion characteristics of hydrogen under different cracking ratios was investigated from an application perspective. Combustion kinetics simulations were performed to evaluate the effects of ammonia on the ignition delay time (IDT) and laminar flame speed (LFS) of hydrogen. The results indicate that the presence of small amounts of NH3 has a negligible effect on the ignition delay time of hydrogen but significantly reduces its laminar flame *** study provides a valuable experimental foundation for advancing the practical utilization of hydrogen as a sustainable fuel while addressing the challenges associated with ammonia-hydrogen energy systems. © 2025, The Authors. All rights reserved.

关键词： Ammonia

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Fluidized bed combustion of high water content alcohol extracted herb residue and the impacts of blending wasted activated coke

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Carbon Resources Conversion 2023年第1期6卷 11-19页

作者： Xuan Liu Xinyu Zhu Wenyan Wang Bowen Shi Guangyi Zhang Jianling Zhang Jiancheng Yang Yanming Shen School of Chemical Engineering Shenyang University of Chemical TechnologyShenyang 110142LiaoningChina School of Ecology and Environment Beijing Technology and Business UniversityBeijing 100048China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China China Power Engineering Consulting Group Co. LtdBeijing 100120China

Combustion of herb residues(HRs)for heat recovery is a good way for their utilization,but there exists such a problem as high concentration NOx emission in flue *** alcohol extracted herb residue(AEHR),one special type of HRs,was chosen as the object and was subjected to immediate combustion in a fluidized bed reactor to investigate the characteristics of its resulting NOx *** results showed that,most of the NOx in the flue gas was produced from the char nitrogen(C-N);as the fuel water content increased,the NOx emission concentration exhibited a trend of first decreasing and then increasing;and a properly low combustion temperature inhibited the NOx emission upon the premise of ensuring full *** staging combustion was adopted to effectively control NOx:the NOx emission concentration in the flue gas was reduced to 296 mg⋅m􀀀3 and the NOx emission reduction rate reached 46.51%compared to conventional ***-combustion by blending wasted activated coke(WAC)into the AEHR helped both stabilize the combustion state and reduce further the NOx *** the blending ratio of WAC fell within a proper range of 20-30%,the NOx emission concentration in the flue gas was as low as 231.4 mg⋅m􀀀*** addition to the dilution effect of the combustion flue gas of the blended WAC,the local reducing atmosphere caused by its incomplete combustion as well as its strong absorbability and catalytical effect was accountable for the further decrease of the NOx emission concentration.

关键词： Alcohol extracted herb residue Wasted activated coke Fluidized bed combustion NOx Air staging combustion

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An overview of application-oriented multifunctional large-scale stationary battery and hydrogen hybrid energy storage system

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Energy Reviews 2024年第2期3卷 63-87页

作者： Yuchen Yang Zhen Wu Jing Yao Tianlei Guo Fusheng Yang Zaoxiao Zhang Jianwei Ren Liangliang Jiang Bo Li School of Chemical Engineering and Technology Xi'an Jiaotong UniversityXi'an710049PR China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an710049PR China Department of Mechanical Engineering Science University of JohannesburgJohannesburg2092South Africa Department of Chemical and Petroleum Engineering University of CalgaryCalgaryABT2N 1N4Canada School of Engineering University of KentKentCT27NZUK

The imperative to address traditional energy crises and environmental concerns has accelerated the need for energy structure ***,the variable nature of renewable energy poses challenges in meeting complex practical energy *** address this issue,the construction of a multifunctional large-scale stationary energy storage system is considered an effective *** paper critically examines the battery and hydrogen hybrid energy storage *** technologies face limitations hindering them from fully meeting future energy storage needs,such as large storage capacity in limited space,frequent storage with rapid response,and continuous storage without ***,with their rapid response(<1 s)and high efficiency(>90%),excel in frequent short-duration energy ***,limitations such as a self-discharge rate(>1%)and capacity loss(~20%)restrict their use for long-duration energy ***,as a potential energy carrier,is suitable for large-scale,long-duration energy storage due to its high energy density,steady state,and low ***,it is less efficient for frequent energy storage due to its low storage efficiency(~50%).Ongoing research suggests that a battery and hydrogen hybrid energy storage system could combine the strengths of both technologies to meet the growing demand for large-scale,long-duration energy *** assess their applied potentials,this paper provides a detailed analysis of the research status of both energy storage technologies using proposed key performance ***,application-oriented future directions and challenges of the battery and hydrogen hybrid energy storage system are outlined from multiple perspectives,offering guidance for the development of advanced energy storage systems.

关键词： Hybrid energy storage system Battery Hydrogen Stationary Large-scale Multifunctional

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A n-Si/CoOx/Ni:CoOOH photoanode producing 600 mV photovoltage for efficient photoelectrochemical water splitting

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Science China Materials 2022年第12期65卷 3442-3451页

作者： Zhuocheng Yin Yuchuan Shi Shaohua Shen International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi’an Jiaotong UniversityXi’an 710049China

n-Si,believed as a promising photoanode candidate,has suffered from sluggish oxygen evolution reaction(OER)kinetics and poor chemical stability when exposed to aqueous ***,CoO_(x)/Ni:CoOOH bilayers were successfully deposited on n-Si substrate by atomic layer-deposition(ALD)and photoassisted electrochemical deposition(PED)for stabilizing and catalyzing photoelectrochemical(PEC)water *** comparison to the n-Si/CoO_(x)photoanode as reference,the prepared n-Si/CoO_(x)/Ni:CoOOH photoanode upon the optimized PED process presents a much improved PEC performance for water splitting,with the onset potential cathodically shifted to~1.03 V *** hydrogen electrode(RHE)and the photocurrent density much increased to 20 mA cm^(−2)at 1.23 V *** is revealed that the introduction of Ni dopants increases the work functions of the deposited Ni:CoOOH overlayers,which gives rise to the upward band bending weakened at the n-Si/CoO_(x)/Ni:CoOOH cascading interface while strengthened at the Ni:CoOOH/electrolyte interface(with the band bending shifted from downward to upward),contributing to the decreased and the increased driving forces for charge transfer at the interfaces,***,the balanced driving forces at the interfaces would endow the n-Si/CoO_(x)/Ni:CoOOH photoanode with the best PEC ***,PED has been evidenced superior to ED to dope Ni into CoOOH with the formed overlayer effectively catalyzing and stabilizing PEC water splitting.

关键词： n-Si photoanode work function photoelectrochemical water splitting

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