Treatment of size-dependent aerosol transport processes using quadrature based moment methods

The use of moment methods for simulation of aerosol settling and diffusion phenomena in which the settling velocity and diffusion coefficient are functions of the size of the particles leads to difficult computational problems, especially if the moment equations need to be closed. In this study, a simple one dimensional problem of aerosol diffusion and gravitational settling is carried out using quadrature method of moments (QMOM) and the direct quadrature method of moments (DQMOM). Analytical solutions can be obtained for the number density function, and issues related to the integration of the solutions to get the moments are discussed. Comparison of the solutions of the moment equations to the moments obtained from the analytical solutions reveals that solutions depend on the initial choice of moments. Results also indicate that the proper choice of moments of the initial number density function may be a significant factor in obtaining more accurate solutions from QMOM or DQMOM.     

Description of Aerosol Dynamics by the Quadrature Method of Moments

ABSTRACT

The method of moments (MOM) may be used to determine the evolution of the lower-order moments of an unknown aerosol distribution. Previous applications of the method have been limited by the requirement that the equations governing the evolution of the lower-order moments be in closed form. Here a new approach, the quadrature method of moments (QMOM), is described. The dynamical equations for moment evolution are replaced by a quadrature-based approximate set that satisfies closure under a much broader range of conditions without requiring that the size distribution or growth law maintain any special mathematical form. The conventional MOM is recovered as a special case of the QMOM under those conditions, e.g., free-molecular growth, for which conventional closure is satisfied. The QMOM is illustrated for the growth of sulfuric acid-water aerosols and simulations of diffusion-controlled cloud droplet growth are presented.     

Evaluation of the use of the Chebyshev algorithm with the quadrature method of moments for simulating aerosol dynamics

The quadrature method of moments (QMOM) has been widely used for the simulation of the evolution of moments of the aerosol general dynamic equations. However, there are several shortcomings in a crucial component of the method, the product-difference (P-D) algorithm. The P-D algorithm is used to compute the quadrature points and weights from the moments of an unknown distribution. The algorithm does not work for all types of distributions or for even reasonably high-order quadrature. In this work, we investigate the use of the Chebyshev algorithm and show that it is more robust than the P-D algorithm and can be used for a wider class of problems. The algorithm can also be used in a number of applications, where accurate computations of weighted integrals are required. We also illustrate the use of QMOM with the Chebyshev algorithm to solve several problems in aerosol science that could not be solved using the P-D algorithm.     

Chemically resolved aerosol dynamics for internal mixtures by the quadrature method of moments

The quadrature method of moments (QMOM), a promising new tool for aerosol dynamics simulation, is extended to multicomponent, internally mixed particle populations. A new moment closure method, the Jacobian matrix transformation (JMT), is introduced and shown to provide an efficient procedure for evolving quadrature abscissas and weights directly and in closed form. For special growth laws where analytic results are available for comparison, the QMOM is also found to be exact. The JMT implementation of the QMOM is used to explore the asymptotic behavior of coagulating aerosols at long time. Nondimensional reduced moments are constructed, and found to evolve to constant values in excellent agreement with estimates derived from ‘self-preserving’ distributions previously obtained by independent methods. Our findings support the QMOM as a new tool for rapid, accurate simulation of the dynamics of an evolving internally mixed aerosol population, including the approach to asymptotic behavior at long time, in terms of lower-order moments.     

Automatic differentiation‐based quadrature method of moments for solving population balance equations

The quadrature method of moments (QMOM) is a promising tool for the solution of population balance equations. QMOM requires solving differential algebraic equations (DAEs) consisting of ordinary differential equations related to the evolution of moments and nonlinear algebraic equations resulting from the quadrature approximation of moments. The available techniques for QMOM are computationally expensive and are able to solve for only a few moments due to numerical robustness deficiencies. In this article, the use of automatic differentiation (AD) is proposed for solution of DAEs arising in QMOM. In the proposed method, the variables of interest are approximated using high‐order Taylor series. The use of AD and Taylor series gives rise to algebraic equations, which can be solved sequentially to obtain high‐fidelity solution of the DAEs. Benchmark examples involving different mechanisms are used to demonstrate the superior accuracy, computational advantage, and robustness of AD‐QMOM over the existing state‐of‐the‐art technique, that is, DAE‐QMOM. © 2011 American Institute of Chemical Engineers AIChE J, 2012     

流化催化裂化提升管反应器的CFD-PBM耦合模型:矩方法适用性比较

建立了描述FCC提升管中气-固流动行为的CFD-PBM耦合模型,模型同时考虑了颗粒动力学和颗粒聚并破碎内核。讨论了求解耦合模型中众体平衡方程（PBE）的3种典型矩方法[即：正交矩方法（quadrature method of moments,QMOM）,直接正交矩方法（direct quadrature method of moments,DQMOM）和固定轴点正交矩方法（fixed pivot quadrature method of moments,FPQMOM）]对模拟结果的影响。研究结果表明3种矩方法均能合理预测提升管内径向和轴向颗粒体积分数和颗粒速度分布。通过将模拟结果与实验结果进行比较,表明QMOM在反应器结构简单情况下,计算结果更接近于实际情况。     

Dimension reduction of bivariate population balances using the quadrature method of moments

Crystallization models with direction-dependent growth rates give rise to multi-dimensional population balance equations (PBE) that require a high computational cost. We propose a model reduction based on the quadrature method of moments (QMOM). Using this method a two-dimensional population balance is reduced to a system of one-dimensional advection equations. Despite the dimension reduction the method keeps important volume dependent information of the crystal size distribution (CSD). It returns the crystal volume distribution as well as other volume dependent moments of the two-dimensional CSD. The method is applied to a model problem with direction-dependent growth of barium sulphate crystals, and shows good performance and convergence in these examples. We also compare it on numerical examples to another model reduction using a normal distribution ansatz approach. We can show that our method still gives satisfactory results where the other approach is not suitable.     

Generalized TEMOM Scheme for Solving the Population Balance Equation

This article proposes a novel generalized Taylor expansion method of moments (TEMOM) scheme for solving the population balance equation. The proposed scheme can completely overcome the shortcoming of the existing TEMOM and substantially improve the accuracy for both integer and fractional moments. In the generalized TEMOM, the optimal number of equations is 2+1, where is an integer greater than zero. The existing TEMOM is a special case of the generalized TEMOM when is 1. The generalized TEMOM was tested for aerosols undergoing Brownian coagulation in the continuum regime, and it was verified to achieve nearly the same accuracy as the quadrature method of moments (QMOM) with a fractional moment sequence, and higher accuracy than the QMOM with an integer moment sequence. Regarding accuracy and efficiency, the generalized TEMOM scheme was verified to be a competitive method for solving the population balance equation.

Copyright 2015 American Association for Aerosol Research     

Solution of the population balance equation using the sectional quadrature method of moments (SQMOM)

A discrete framework is introduced for simulating the particulate physical systems governed by population balance equations (PBE) with particle splitting (breakage) and aggregation based on accurately conserving (from theoretical point of view) an unlimited number of moments associated with the particle size distribution. The basic idea is based on the concept of primary and secondary particles, where the former is responsible for distribution reconstruction while the latter is responsible for different particle interactions such as splitting and aggregation. The method is found to track accurately any set of low-order moments with the ability to reconstruct the shape of the distribution. The method is given the name: the sectional quadrature method of moments (SQMOM) and has the advantage of being not tied to the inversion of large sized moment problems as required by the classical quadrature method of moments (QMOM). These methods become ill conditioned when a large number of moments are needed to increase their accuracy. On the contrary, the accuracy of the SQMOM increases by increasing the number of primary particles while using fixed number of secondary particles. Since the positions and local distributions for two secondary particles are found to have an analytical solution, no large moment inversion problems are anymore encountered. The generality of the SQMOM is proved by showing that all the related sectional and quadrature methods appearing in the literature for solving the PBE are merely special cases. The method has already been extended to bivariate PBEs.     

Integral formulation of the population balance equation: Application to particulate systems with particle growth

Numerical solution of the population balance equation (PBE) is widely used in many scientific and engineering applications. Available numerical methods, which are based on tracking population moments instead of the distribution, depend on quadrature methods that destroy the distribution itself. The reconstruction of the distribution from these moments is a well-known ill-posed problem and still unresolved question. The present integral formulation of the PBE comes to resolve this problem. As a closure rule, a Cumulative QMOM (CQMOM) is derived in terms of the monotone increasing cumulative moments of the number density function, which allows a complete distribution reconstruction. Numerical analysis of the method show two unique properties: first, the method can be considered as a mesh-free method. Second, the accuracy of the targeted low-order cumulative moments depends only on order of the CQMOM, but not on the discrete grid points used to sample the cumulative moments.     

Taylor-expansion moment method for agglomerate coagulation due to Brownian motion in the entire size regime

Through applying the Taylor-expansion technique to the particle general dynamic equation, the newly proposed Taylor-expansion moment method (TEMOM) is extended to solve agglomerate coagulation due to Brownian motion in the entire size regime. The TEMOM model disposed by Dahneke's solution (TEMOM–Dahneke) is proved to be more accurate than by harmonic mean solution (TEMOM–harmonic) through comparing their results with the reference sectional model (SM) for different fractal dimensions. In the transition regime, the TEMOM–Dahneke gives the more accurate results than the quadrature method of moments with three nodes (QMOM3). The mass fractal dimension is found to play an important role in determining the decay of agglomerate number and the spectrum of agglomerate size distribution, but the effect decreases with decreasing agglomerate Knudsen number. The self-preserving size distribution (SPSD) theory and linear decay law for agglomerate number are only applicable to be in the free molecular regime and continuum plus near-continuum regime, but not perfectly in the transition regime.     

Solution of population balance equations using the direct quadrature method of moments

The implementation of a population balance equation (PBE) in computational fluid dynamics (CFD) represents a crucial element in the simulation of multiphase flows. Some of the available methods, such as classes methods (CM) and Monte Carlo (MC) methods, are computationally expensive and simulation of real cases of practical interest requires intractable CPU times. On the other hand, other methods such as the method of moments (MOM) are computationally affordable but have proven to be inaccurate for a number of cases. In recent work a new closure, the quadrature method of moments (QMOM), has been introduced, applied and validated. In our earlier work, QMOM was shown to be an efficient and accurate method for tracking the moments of the particle size distribution (PSD) in a CFD simulation. However, QMOM presents two main disadvantages: (i) if applied to multi-variate distributions it loses simplicity and efficiency, and (ii) by tracking only the moments of the PSD, it does not represent realistically polydisperse systems with strong coupling between the internal coordinates and phase velocities. In order to address these issues, in this work the direct quadrature method of moments (DQMOM) is formulated, validated, and tested. DQMOM is based on the idea of tracking directly the variables appearing in the quadrature approximation, rather than tracking the moments of the PSD. Nevertheless, for monovariate cases we show that QMOM and DQMOM yield identical results. In addition, we show how it is possible to extend the DQMOM to multivariate cases and some of relevant theoretical and numerical issues are discussed. These issues are discussed in the present work for homogeneous and one-dimensional flows. References to recent CFD applications of DQMOM to multiphase flows are provided as further proof of the utility of the method.     

Smoke buildup and light scattering in a cylindrical cavity above a uniform flow

In this study, we use computational fluid dynamics (CFD) and aerosol dynamics modeling to investigate the buildup of smoke and light scattering in a cylindrical cavity geometry, considered to be an idealized representation of a photoelectric smoke detector. CFD coupled with the quadrature method of moments (QMOM) is used for simulation of aerosol dynamics. The Rayleigh–Debye–Gans/polydisperse fractal aggregate (RDGPFA) theory is used for calculation of smoke extinction and angular light scattering. It is seen that the flow external to the cavity sets up a recirculating flow pattern within the cavity and that the flow processes determine the spatial distribution of smoke. Aerosol extinction and scattering calculations are performed to examine the time varying profiles of the intensity along a simulated LED light beam and the scattered intensity at different angles. The variation of the detector activation time with inlet velocity and smoke volume fraction is obtained from a calculation of the angular light scattering. The results are compared with calculations using an empirically determined detector response function and with a simpler model that assumes a uniform distribution of smoke inside the cavity. Results indicate that although the distribution of smoke inside the cavity is not uniformly mixed, the simple first-order mixing model with appropriately chosen parameters is valid for predicting detector activation time.     

New quadrature‐based moment method for the mixing of inert polydisperse fluidized powders in commercial CFD codes

To describe the behavior of polydisperse multiphase systems in an Eulerian framework, we solved the population balance equation (PBE), letting it account only for particle size dependencies. To integrate the PBE within a commercial computational fluid dynamics code, we formulated and implemented a novel version of the quadrature method of moments (QMOM). This no longer assumes that the particles move with the same velocity, allowing the latter to be size‐dependent. To verify and test the model, we simulated the mixing of inert polydisperse fluidized suspensions initially segregated, validating the results experimentally. Because the accuracy of QMOM increases with the number of moments tracked, we ran three classes of simulations, preserving the first four, six, and eight integer moments of the particle density function. We found that in some cases the numerics corrupts the higher‐order moments and a corrective algorithm, designed to restore the validity of the moment set, has to be implemented. © 2012 American Institute of Chemical Engineers AIChE J, 58: 3054–3069, 2012     

A multi‐QMOM framework to describe multi‐component agglomerates in liquid steel

A variant of the quadrature method of moments (QMOM) for solving multiple population balance equations (PBE) is developed with the objective of application to steel industry processing. During the process of oxygen removal in a steel ladle, a large panel of oxide inclusions may be observed depending on the type of oxygen removal and addition elements. The final quality of the steel can be improved by accurate numerical simulation of the multi‐component precipitation. The model proposed in this article takes into account the interactions between three major aspects of steelmaking modeling, namely fluid dynamics, thermo‐kinetics and population balance. A commercial CFD code is used to predict the liquid steel hydrodynamics, whereas a home‐made thermo‐kinetic code adjusts chemical composition with nucleation and diffusion growth, and finally a set of PBE tracks the evolution of inclusion size with emphasis on particle aggregation. Each PBE is solved by QMOM, the first PBE/QMOM system describing the clusters and each remaining PBE/QMOM system being dedicated to the elementary particles of each inclusion species. It is shown how this coupled model can be used to investigate the cluster size and composition of a particular grade of steel (i.e., Fe‐Al‐Ti‐O). © 2010 American Institute of Chemical Engineers AIChE J, 2010     

Quadrature-based moment methods for the population balance equation: An algorithm review

The dispersed phase in multiphase flows can be modeled by the population balance model (PBM). A typical population balance equation (PBE) contains terms for spatial transport, loss/growth and breakage/coalescence source terms. The equation is therefore quite complex and difficult to solve analytically or numerically. The quadrature-based moment methods (QBMMs) are a class of methods that solve the PBE by converting the transport equation of the number density function (NDF) into moment transport equations. The unknown source terms are closed by numerical quadrature. Over the years, many QBMMs have been developed for different problems, such as the quadrature method of moments (QMOM), direct quadrature method of moments (DQMOM), extended quadrature method of moments (EQMOM), conditional quadrature method of moments (CQMOM), extended conditional quadrature method of moments (ECQMOM) and hyperbolic quadrature method of moments (HyQMOM). In this paper, we present a comprehensive algorithm review of these QBMMs. The mathematical equations for spatially homogeneous systems with first-order point processes and second-order point processes are derived in detail. The algorithms are further extended to the inhomogeneous system for multiphase flows, in which the computational fluid dynamics (CFD) can be coupled with the PBE. The physical limitations and the challenging numerical problems of these QBMMs are discussed. Possible solutions are also summarized.     

基于积分近似矩量法的声波团聚数值模拟

引言 目前我国在控制粉尘排放方面取得了较好的成效,燃煤锅炉等工业排放的烟气粉尘总浓度一般均能够满足国家排放标准.但是,现广泛采用的静电除尘设备、旋风分离器等均难以除去烟气中的超细颗粒[1].