化工过程模拟的计算传质学方法

The recent works on the development of computational mass transfer （CMT） method and its applications in chemical process simulation are reviewed. Some development strategies and challenges in future research are also discussed.     

Marangoni效应与汽液传质过程

介绍Marangoni效应对液体混合物流型的影响,同时指出其影响传质过程的机理。在概述国内外这一领域的研究动态和进展的基础上,提出了在Marangoni效应作用下传质过程的控制与操作以及设计和开发新传质元件的思路与策略。     

伴随传质的液液体系微分散流型图的实验研究(英文)

This paper presents the experimental results of liquid-liquid microflows in a coaxial microfluidic device with mass transfer.Three working systems were n-butanol + phosphoric acid(PA) + water,methyl isobutyl ketone(MIBK) + PA + water,30% kerosene in tri-n-butylphosphate(TBP) + PA + water.The direction and intensity of mass transfer were adjusted by adding PA in one of two phases mutual saturated in advance.When PA transferred from the organic phase to the aqueous phase,tiny aqueous droplets may generate inside the organic phase by mass transfer inducement to form a new W/O/W flow pattern directly on some special cases.Once the PA concentration was very high,violent Marangoni effect could be observed to throw part of organic phase out of droplets as tail.The interphase transfer of PA could expand the jetting flow region,in particular for systems with low or medium inter-facial tension and when the mass transfer direction was from the aqueous phase to the organic phase.     

伴有Marangoni效应的传质动力学

结合Marangoni对流的流体动力学条件，通过建立的半经验模型研究了伴有Marangoni效应的传质动力学，阐述了Marangoni效应增强传质的机理，得到了传质Sherwood数与Marangoni数之间的连续指数关联，从而得以解释不同实验过程中得到的不同Sherwood数与Marangoni数之间的关系.研究表明，由Marangoni效应而增强的传质系数与界面Marangoni湍动的表现形式有关.     

气液界面Marangoni效应对传质系数的影响

在气液相际传质过程中,界面Marangoni湍动会对传质过程产生重要的影响,为此,建立了一套气液接触传质设备,以使得通过N2与异丙醇稀溶液逆流接触将液体中使表面张力降低的溶质解吸出来,从而引发Marangoni湍动,提高传质速率。发生Marangoni对流时,液相的传质系数比只依靠扩散传质而不考虑Marangoni效应时大,因此引出增强因子F这一概念,通过计算F的值即可判断Marangoni效应对传质速率影响的程度。提出了一个包括Marangoni准数的计算传质系数关联式,其计算结果与实验结果相符．     

界面传质中Rayleigh对流的格子Boltzmann模拟和实验验证(英文)

Concentration gradient induced Rayleigh convection can influence effectively interfacial mass transfer processes, but the convection phenomena are known as mesoscopic and complex. In order to investigate this phe-nomenon, a two-equation Lattice Boltzmann Method (LBM) is proposed to simulate the velocity and the concentra-tion distributions of Rayleigh convection generated in the CO2 absorption into ethanol liquid. The simulated results on velocity distributions are experimentally verified by PIV (particle image velocimetry technique) measurements. In order to simplify the analysis, the convection in the simulation as well as in the experiment, the Rayleigh convec-tion was manipulated into a single down flow pattern. The simulated results show that the concentration contours agree qualitatively with the schlieren images in the literature. The experimental and simulated results show that the Rayleigh convection under investigation is dominated by the flow in the downward direction and impels exchange of the liquid between the interfacial vicinity and the liquid bulk promoting the renewal of interfacial liquid, and hence enhances mass transfer. The comparison between the simulated and experimental results demonstrated that the proposed LBM is a promising alternative for simulating mass transfer induced Rayleigh convection.     

气液传质液滴界面的Marangoni对流

通过氮气吹扫双组分液滴,用激光投影法定性观察由于轻组分向气相扩散导致的Marangoni对流结构,结果表明Marangoni对流以小尺度涡流结构和大尺度对称循环流动的形式出现,其中乙醇-水体系首先出现小尺度涡流结构,涡流不断长大合并;丙酮-水体系则以大尺度对称循环对流结构为主,随后在近界面处形成小尺度涡流结构。采用氮气吹扫乙醇-水及丙酮-水静止悬垂单液滴的方法,通过比较实验测量传质系数与理论预测值,表明液滴近界面处Marangoni对流小尺度涡结构对传质促进作用较小,而液滴内大尺度循环对流结构对传质促进作用大。     

边界层对三氯氢硅-氢气系统中多晶硅化学气相沉积的影响

This paper presents the numerical investigation of the effects of momentum, thermal and species boundary layers on the characteristics of polycrystalline silicon deposition by comparing the deposition rates in three chemical vapor deposition (CVD) reactors. A two-dimensional model for the gas flow, heat transfer, and mass transfer was coupled to the gas-phase reaction and surface reaction mechanism for the deposition of polycrystalline silicon from trichlorosilane (TCS)-hydrogen system. The model was verified by comparing the simulated growth rate with the experimental and numerical data in the open literature. Computed results in the reactors indicate that the deposition characteristics are closely related to the momentum, thermal and mass boundary layer thickness. To yield higher deposition rate, there should be higher concentration of TCS gas on the substrate, and there should also be thinner boundary layer of HCl gas so that HCl gas could be pushed away from the surface of the substrate immediately.     

Marangoni效应对填料塔精馏传质过程的影响

通过 4种正体系、 5种负体系的精馏实验 ,考察了Marangoni效应对填料塔中传质过程的影响。结果表明 :正体系的气相体积总传质系数KGa与组成无关 ,仅受气相流量 qG 的影响 ,可用关联式KGa =AqGB,和B =0 .94± 0 .0 4表示 ;而对负体系 ,由于Marangoni效应的存在 ,顺着液相流动方向 ,KGa逐渐减小。其关联式为KGa =AqGBMsC,B =1.0 5± 0 .0 4,C =0 .3± 0 .0 5 ,该式的平均误差约为 6%。     

规整填料内气液两相流动与传质的计算传质学模型

Detailed investigation of flow behavior in structured packing distillation columns is of great importance in accurate prediction of process efficiency and development of more efficient and optimal equipment internals. In this study, a three-dimensional two-phase flow model based on VOF method for simulating the hydrodynamics and mass-transfer behavior in a typical representative unit of the structured packing is developed. In the proposed model, the model is used for the closure of turbulent mass transfer equation. By solving the proposed model, the velocity distribution, phase fraction profile and concentration field are obtained. Using these data, the total liquid holdup, the wetted area and the separation efficiency [height equivalent to a theoretical plate (HETP)] are estimated. For testing the model validation, the simulated HETPs are compared with our previous experimental data obtained in a 150 mm-diameter column containing Mellapak 350Y operating at the pressures of 0.6-1.8 MPa. The compari-son shows that they are in satisfactory agreement, with an average absolute deviation (AAD) of 25.4%.     

多相传质过程中的Marangoni效应

Marangoni效应广泛存在于液液、气液相际传质过程中,通常会对传质速率产生重要影响。对Marangoni效应的实验及理论研究有助于增进对微观传质机理的理解,是强化相间传质过程效率的重要因素。重点介绍了液液体系中单液滴萃取的实验和模拟研究,对液液体系中Marangoni效应不稳定性的判据,对气液体系有效传质面积的影响,以及两种体系中利用表面活性剂进行传质调控的研究等方面的进展进行了综述,还探讨了传质过程中Marangoni效应应用研究的方向。     

溶液再生器传热传质过程的数值模拟

根据湿空气和溶液热质交换的基本理论,建立了叉流溶液再生器的传热传质数学模型,并将该模型简化,得出空气和溶液的质量、能量控制方程。根据数值求解的方法,对方程进行离散简化,利用Matlab语言编程模拟计算。将模拟结果和实验结果进行了比较,结果表明本模型可靠。     

Numerical simulation of the Marangoni effect on transient mass transfer from single moving deformable drops

A level set approach was adopted in numerical simulation of interphase mass transfer from a deformable drop moving in a continuous immiscible liquid, and the simulation results on Marangoni effect were presented with respect to three experimental runs in the methyl isobutyl ketone–acetic acid–water system. Experiments showed that when the solute concentration was sufficiently high, the Marangoni effect would occur with the interphase mass transfer enhanced. Numerical results indicated that the mass‐transfer coefficient with Marangoni effect was larger than that without Marangoni effect and stronger Marangoni effect made the drop deform more easily. The predictions were qualitatively in accord with the experimental data. Numerical simulation revealed well the transient flow structure of Marangoni effect. © 2011 American Institute of Chemical Engineers AIChE J, 2011     

Experimental investigation and numerical simulation of Marangoni effect induced by mass transfer during drop formation

Marangoni effect induced by interphase mass transfer plays an important role in liquid–liquid extraction and reaction processes. The interaction of Marangoni effect and interphase mass transfer during drop formation at different injection rates and different initial solute concentrations was investigated by experimental and numerical simulation. The extraction fraction was measured and the corresponding correlation was proposed. The level‐set method coupled with mass‐transfer equation is for the first time used to simulate the mass‐transfer induced Marangoni effect during drop formation. The simulated drop volume, shape, and extraction fraction are in good accordance with experimental data. Through the numerical simulation, it is found that the mass transfer in the first mass‐transfer period is the most efficient during drop formation when Marangoni convection occurs. © 2013 American Institute of Chemical Engineers AIChE J, 59: 4424–4439, 2013     

Simulation of interfacial Marangoni convection in gas-liquid mass transfer by lattice Boltzmann method

Interfacial Marangoni convection has significant effect on gas-liquid and/or liquid-liquid mass transfer processes. In this paper, an approach based on lattice Boltzmann method is established and two perturbation models, fixed perturbation model and self-renewable interface model, are proposed for the simulation of interfacial Marangoni convection in gas-liquid mass transfer process. The simulation results show that the concentration contours are well consistent with the typical roll cell convection patterns obtained experimentally in previous studies.     

Marangoni效应与降膜传递过程

M arangon i效应在降膜传热、传质过程中广泛存在,并对这些过程有着显著影响。人们对M arangon i效应进行过大量的理论和实验研究。初步总结了近年来关于M arangon i效应的研究工作,并对其中的热点问题进行分析,进而展望了未来关于M arangon i效应的研究趋势。     

重力场对管内液液间传质影响的数值模拟

针对管内液液传质现象,建立速度场、重力场及湍流涡旋影响下的质量传递非稳态数学模型。利用PHOE-NICS 3.6软件数值求解,分析了在不同工况下管内柴油与汽油顺序输送界面处的体积分数分布情况。结果表明,在紊流输送下,密度差影响体积分数分布曲线的位置,管道倾角影响体积分数曲线的斜率,重力场对管内液液间传质总体影响较小;在停输下,较重液体处在势能高处时,则产生自然对流,对传质影响很大,且随时间延长持续下去;对较重液体处在势能较低处时,随时间延长,自然对流传质被抑制,二液体分子扩散起主导作用,且产生明显的分层。因此,依据此研究方法所得结果比试验测定提供了更为丰富的体积分数场分布信息。     

Numerical simulation of interphase mass transfer with the level set approach

A level set approach is applied for simulating the interphase mass transfer of single drops in immiscible liquid with resistance in both phases. The control volume formulation with the SIMPLEC (semi-implicit method for pressure-linked equations consistent) algorithm incorporated is used to solve the governing equations of incompressible two-phase flow with deformable free interface on a staggered Eulerian grid. The solution of convective diffusion equation for interphase mass transfer is decoupled with the momentum equations. Different spatial discretization schemes including the fifth-order WENO (weighted essentially nonoscillatory), second-order ENO (essentially nonoscillatory) and power-law schemes, are tested for the solution of mass transfer to or from single drops. The conjugate cases with different equilibrium distribution coefficients are simulated successfully with the transformation of concentrations, molecular diffusivities, mass transfer time and velocities. The predicted drop concentration, overall mass transfer coefficient and flow structure are compared with the reported experimental data of a typical extraction system, i.e., n-butanol-succinic acid-water, and good agreement is observed.