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Mass-based finite volume scheme for aggregation, growth and nucleation population balance equation.

ABSTRACT: In this paper, a new mass-based numerical method is developed using the notion of Forestier-Coste & Mancini (Forestier-Coste & Mancini 2012, SIAM J. Sci. Comput. 34, B840-B860. (doi:10.1137/110847998)) for solving a one-dimensional aggregation population balance equation. The existing scheme requires a large number of grids to predict both moments and number density function accurately, making it computationally very expensive. Therefore, a mass-based finite volume is developed which leads to the accurate prediction of different integral properties of number distribution functions using fewer grids. The new mass-based and existing finite volume schemes are extended to solve simultaneous aggregation-growth and aggregation-nucleation problems. To check the accuracy and efficiency, the mass-based formulation is compared with the existing method for two kinds of benchmark kernels, namely analytically solvable and practical oriented kernels. The comparison reveals that the mass-based method computes both number distribution functions and moments more accurately and efficiently than the existing method.

SUBMITTER: Singh M

PROVIDER: S-EPMC6894538 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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Mass-based finite volume scheme for aggregation, growth and nucleation population balance equation.

Singh Mehakpreet M Ismail Hamza Y HY Matsoukas Themis T Albadarin Ahmad B AB Walker Gavin G

Proceedings. Mathematical, physical, and engineering sciences 20191113 2231

In this paper, a new mass-based numerical method is developed using the notion of Forestier-Coste & Mancini (Forestier-Coste & Mancini 2012, <i>SIAM J. Sci. Comput.</i> <b>34</b>, B840-B860. (doi:10.1137/110847998)) for solving a one-dimensional aggregation population balance equation. The existing scheme requires a large number of grids to predict both moments and number density function accurately, making it computationally very expensive. Therefore, a mass-based finite volume is developed whi ...[more]

PMID: 31824226

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Project description:We consider the design of an effective and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the two-term regularization technique for the continuous problem recently proposed by Chen, Holst, and Xu based on the removal of the singular electrostatic potential inside biomolecules; this technique made possible the development of the first complete solution and approximation theory for the Poisson-Boltzmann equation, the first provably convergent discretization, and also allowed for the development of a provably convergent AFEM. However, in practical implementation, this two-term regularization exhibits numerical instability. Therefore, we examine a variation of this regularization technique which can be shown to be less susceptible to such instability. We establish a priori estimates and other basic results for the continuous regularized problem, as well as for Galerkin finite element approximations. We show that the new approach produces regularized continuous and discrete problems with the same mathematical advantages of the original regularization. We then design an AFEM scheme for the new regularized problem, and show that the resulting AFEM scheme is accurate and reliable, by proving a contraction result for the error. This result, which is one of the first results of this type for nonlinear elliptic problems, is based on using continuous and discrete a priori L(∞) estimates to establish quasi-orthogonality. To provide a high-quality geometric model as input to the AFEM algorithm, we also describe a class of feature-preserving adaptive mesh generation algorithms designed specifically for constructing meshes of biomolecular structures, based on the intrinsic local structure tensor of the molecular surface. All of the algorithms described in the article are implemented in the Finite Element Toolkit (FETK), developed and maintained at UCSD. The stability advantages of the new regularization scheme are demonstrated with FETK through comparisons with the original regularization approach for a model problem. The convergence and accuracy of the overall AFEM algorithm is also illustrated by numerical approximation of electrostatic solvation energy for an insulin protein.

Dataset Information

Mass-based finite volume scheme for aggregation, growth and nucleation population balance equation.

Publications

Mass-based finite volume scheme for aggregation, growth and nucleation population balance equation.

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