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Molecular sieving through a graphene nanopore： non-equilibrium molecular dynamics simulation

Science Bulletin 2017年第8期62卷 554-562页

作者： Chengzhen Sun Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China

Two-dimensional graphene nanopores have shown great promise as ultra-permeable molecular sieves based on their size-sieving effects. We design a nitrogen/hydrogen modified graphene nanopore and conduct a transient non-equilibrium molecular dynamics simulation on its molecular sieving effects. The distinct time-varying molecular crossing numbers show that this special nanopore can efficiently sieve CO_2 and H_2S molecules from CH_4 molecules with high selectivity. By analyzing the molecular structure and pore functionalization-related molecular orientation and permeable zone in the nanopore, density distribution in the molecular adsorption layer on the graphene surface, as well as other features, the molecular sieving mechanisms of graphene nanopores are revealed. Finally, several implications on the design of highly-efficient graphene nanopores, especially for determining the porosity and chemical functionalization, as gas separation membranes are summarized based on the identified phenomena and mechanisms.

关键词： Graphene nanopore Molecular sieve Molecular dynamics Gas separation membrane

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Drag coefficient and volume fraction of bubbles in a supercritical water fluidized bed

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Particuology 2021年第4期19卷 127-138页

作者： Hao Wang Youjun Lu State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an 710049China

The supercritical water fluidized bed(SCWFB)is a recently introduced reactor for biomass gasification that does not release *** groups of Geldart B-type quartz sands with different particle sizes were fluidized at a system pressure of 20-27 MPa and system temperature of 410-570℃.A series of experiments were performed for determining the drag coefficient and volume fraction of *** effects of the particles’size,superficial velocity,system pressure,and temperature on the drag coefficient and volume fraction are *** addition,a correlation between experimental and computed values is demonstrated for both the drag coefficient and volume fraction in *** relative error of the correlation is within±30%.The results of this study provide significant guidance for the scaling-up design of SCWFBs and for the development of supercritical water gasification technology.

关键词： Supercritical water fluidized bed Bubbles Drag coefficient Volume fraction

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Numerical simulation of the drag and heat-transfer characteristics around and through a porous particle based on the lattice Boltzmann method

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Particuology 2021年第5期19卷 99-107页

作者： Mingyue Zhang Qiuyang Zhao Zujie Huang Lei Chen Hui Jin State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an 710049China

Porous particle flow is universal in nature and ***,in previous numerical simulations,porous particles have usually been assumed to be *** is necessary to study the flow and heat-transfer characteristics around porous particles because they are greatly different from those of impermeable *** this study,two-dimensional steady flow and heat transfer around and through a porous particle with a constant temperature placed in a cold fluid were numerically *** effects of the Reynolds number(Re)and Darcy number(Da)on the flow and heat-transfer characteristics were investigated in *** investigated ranges of the parameters were 10≤Re≤40 and 10^(−6)≤Da≤10^(−2).It is sophisticated to simulate porous particles with traditional simulation methods because of their complicated ***,the lattice Boltzmann method was used to solve the generalized macroscopic governing equations because of its *** drag coefficient decreased with increasing Re or Da,but the decrease was not prominent in the range 10^(−6)≤Da≤10^(−4).The heat-transfer efficiency of the front surface was much stronger than that of the rear *** heat-transfer efficiency between the particle and the fluid increased with increasing Re or ***,for 10^(−6)≤Da≤10^(−4),the increase was not prominent and the heat-transfer enhancement ratio was slightly larger than ***,the effect of Da became more prominent at larger *** addition,new correlations for the drag coefficient and surface-averaged Nusselt number were obtained based on the simulated results.

关键词： Porous particle Darcy-Brinkman-Forchheimer model flow and heat-transfer characteristics Lattice Boltzmann method Correlation

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Discrete particle simulation of mixed sand transport

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Particuology 2012年第2期10卷 221-228页

作者： Fengjiun Xiao Lieiin Guo Debiao Li Yueshe Wang State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an 710049China

An Eulerian/Lagrangian numerical simulation is performed on mixed sand transport. Volume averaged Navier-Stokes equations are solved to calculate gas motion, and particle motion is calculated using Newton＇s equation, involving a hard sphere model to describe particle-to-particle and particle-to-wall collisions. The influence of wall characteristics, size distribution of sand particles and boundary layer depth on vertical distribution of sand mass flux and particle mean horizontal velocity is analyzed, suggesting that all these three factors affect sand transport at different levels. In all cases, for small size groups, sand mass flux first increases with height and then decreases while for large size groups, it decreases exponen- tially with height and for middle size groups the behavior is in-between. The mean horizontal velocity for all size groups well fits experimental data, that is, increasing logarithmically with height in the middle height region. Wall characteristics greatly affects particle to wall collision and makes the fiat bed similar to a Gobi surface and the rough bed similar to a sandy surface. Particle size distribution largely affects the sand mass flux and the highest heights they can reach especially for larger particles.

关键词： Mixed sand transportHard sphere modelSand mass fluxParticle horizontal mean velocity

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A Review on Thermal Design of Liquid Droplet Radiator System

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Journal of Thermal Science 2021年第2期30卷 394-417页

作者： CHONG Daotong ZHU Maoguo ZHAO Quanbin CHEN Weixiong YAN Junjie State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an 710049China

Liquid Droplet Radiator (LDR) system is regarded as a quite promising waste heat rejection system for aerospace engineering.A comprehensive review on the state-of-the-art of LDR system was carried *** thermal design considerations of crucial components such as working fluid,droplet generator and collector,intermediate heat exchanger,circulating pump and return pipe were *** state-of-the-art of existing mathematical models of radiation and evaporation characteristics of droplet layer from literatures were ***,thermal designs of three LDR systems were *** weight and required planform area between the rectangular and triangular LDR systems were respectively compared and the evaporation models for calculating the mass loss were *** on the review,some prospective studies of LDR system were put forward in this paper.

关键词： Liquid Droplet Radiator(LDR)system thermal design considerations radiative heat transfer evaporation loss

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Numerical simulation of local and global mixing/segregation characteristics in a gas–solid fluidized bed

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Chinese Journal of Chemical engineering 2022年第4期35卷 72-86页

作者： Zhen Wan Youjun Lu State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an 710049China

Researches on solids mixing and segregation are of great significance for the operation and design of fluidized bed *** this paper,the local and global mixing and segregation characteristics of binary mixtures were investigated in a gas–solid fluidized bed by computational fluid dynamics-discrete element method(CFD-DEM)coupled approach.A methodology based on solids mixing entropy was developed to quantitatively calculate the mixing degree and time of the *** mixing curves of global mixing entropy were acquired,and the distribution maps of local mixing entropy and mixing time were also *** comparing different operating conditions,the effects of superficial gas velocity,particle density ratio and size ratio on mixing/segregation behavior were *** showed that for the partial mixing state,the fluidized bed can be divided into three parts along the bed height:complete segregation area,transition area and stable mixing *** areas showed different mixing/segregation *** gas velocity promoted the local and global mixing of binary *** increase in particle density ratio and size ratio enlarged the complete segregation area,reduced the mixing degree and increased the mixing time in the stable mixing area.

关键词： Discrete element method Solids mixing Binary mixtures Fluidized bed

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Semiempirical equations of state of H_(2)O/CO_(2) binary mixtures in graphite nanoslits

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Science China(Physics,Mechanics & Astronomy) 2023年第8期66卷 83-92页

作者： Haoxuan Li Bin Zhao Chengzhen Sun Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an 710049China

The existence of confining walls limits the prediction accuracy of nanoconfined fluids using macroscopic equations of state(EOSs);moreover,appropriate EOSs for multicomponent mixture fluids in nanoconfined spaces are ***,we derive the EOS of multicomponent mixture fluids confined in nanospaces at high temperatures and pressures,mainly considering the nanoconfinement effect and the competitive adsorption effect between different ***,the EOSs are validated through comparison with the molecular dynamics-simulated Pv T data of CO_(2)/H_(2)O mixtures in graphite *** consider the above effects,we derive two EOSs via two modeling methods:EOS I is obtained through modification of the actual component occupation volume in the Peng-Robinson equation of state(PR EOS)by fitting the binary component interaction coefficient and the number of adsorbed molecules according to a selectivity coefficient,while EOS II is obtained by considering the decreased pressure of the fluids in PR EOS by adding an attractive term between components and *** the simulation results as a benchmark,the two EOSs exhibited good prediction accuracies under low CO_(2) concentrations,and generally,EOS II was more accurate than EOS *** study fills the gap in the EOSs of nanoconfined mixture fluids,and the obtained equations can help to further describe the thermodynamic properties of confined mixture fluids.

关键词： confined fluid mixtures equation of state nanoconfined spaces molecular dynamics simulation

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Development of a fan-stirred constant volume combustion chamber and turbulence measurement with PIV

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Frontiers in Energy 2022年第6期16卷 973-987页

作者： Haoran ZHAO Jinhua WANG Xiao CAI Zhijian BIAN Hongchao DAI Zuohua HUANG State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an 710049China

A fan-stirred combustion chamber is developed for spherically expanding flames,with P and T up to 10 bar and 473 K,*** characteristics are estimated using particle image velocimetry(PIV)at different initial pressures(P=0.5-5 bar),fan frequencies(ω=0-2000 r/min),and impeller diameters(D=100 and 114 mm).The flame propagation of methanol/air is investigated at different turbulence intensities(u′=0-1.77 m/s)and equivalence ratios(f=0.7-1.5).The results show that u′is independent of P and proportional toω,which can be up to 3.5 m/s at 2000 r/min.L_(T)is independent of P and performs a power regression withω*** turbulent field is homogeneous and isotropic in the central region of the chamber while the inertial subrange of spatial energy spectrum is more collapsed to-5/3 law at a high Re_(T).Compared to laminar expanding flames,the morphology of turbulent expanding flames is wrinkled and the wrinkles will be finer with the growth of turbulence intensity,consistent with the decline of the Taylor scale and the Kolmogorov *** determined S_(L)in the present study is in good agreement with that of previous *** S_(L)and S_(T)of methanol/air have a non-monotonic trend with f while peak S_(T)is shifted to the richer side compared to S_(L).This indicates that the newly built turbulent combustion chamber is reliable for further experimental study.

关键词： fan-stirred combustion chamber turbulence characteristics particle image velocimetry(PIV) methanol turbulent expanding flames

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A numerical investigation on heat transfer characteristics of a particle cluster in fluid with variable properties

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Particuology 2024年第11期94卷 327-344页

作者： Xiaoyu Li Huibo Wang Bowei Zhang Hui Jin State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong UniversityXi'an710049China

This work investigates the heat transfer characteristics of particle clusters under the effects of the complex properties of supercritical water(SCW).It analyzes the heat transfer characteristics of sub-particles and the average heat transfer characteristics of particle *** results reveal a phenomenon of shifting positions of high specific heat *** led to variations in the dimensionless heat transfer coefficient ***,the results indicate that as the heat transfer process strengthens,the effects of variations in property distribution on heat transfer tends to *** on this conclusion,the effects of variations in property distribution on heat transfer are categorized into Stable Effects Region and Non-Stable Effects *** utilizing the principles of fluid flow-heat transfer coupling and similarity,a heat transfer prediction model for particle clusters in SCW is established.

关键词： Heat transfer Supercritical water Particle cluster Modeling

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Numerical investigation on characteristics of interfacial wave of liquid film in gas-liquid two-phase flow using OpenFOAM

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Chinese Journal of Aeronautics 2024年第2期37卷 233-248页

作者： Xiaoqi MA Yueshe WANG Jiaming TIAN State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong UniversityXi’an 710049China

Liquid film cooling as an advanced cooling technology is widely used in space *** operation of liquid film along the rocket combustion inner wall is crucial for thermal protection of rocket *** stability of liquid film is mainly determined by the characteristics of interfacial wave,which is rarely investigated right *** to improve the stability of thin film has become a hot *** view of this,an advanced model based on the conventional Volume of Fluid(VOF)model is adopted to investigate the characteristics of interfacial wave in gas-liquid flow by using OpenFOAM,and the mechanism of formation and development of wave is revealed intuitively through numerical *** effects from gas velocity,surface tension and dynamic viscosity of liquid(three factors)on the wave are studied *** can be found that the gas velocity is critical to the formation and development of wave,and four modes of droplets generation are illustrated in this ***,a gas vortex near the gas-liquid interface can induce formation of wave easily,so changing the gas vortex state can regulate formation and development of ***’s more,the change rules of three factors influencing on the interfacial wave are obtained,and the surface tension has a negative effect on the formation and development of wave only when the surface tension coefficient is above the critical value,whereas the dynamic viscosity has a positive effect in this ***,the maximum height and maximum slope angle of wave will level off as the gas velocity ***,the maximum slope angle of wave is usually no more than 38°,no matter what happens to the three factors.

关键词： Interfacial wave Gas-liquid Two-phase flow VOF model OpenFOAM

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