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

Abstract

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