Advances in Interval Methods for Deterministic Global Optimization in Chemical Engineering

In recent years, it has been shown that strategies based on an interval-Newton approach can be used to reliably solve a variety of nonlinear equation solving and optimization problems in chemical process engineering, including problems in parameter estimation and in the computation of phase behavior. These strategies provide a mathematical and computational guarantee either that all solutions have been located in an equation solving problem or that the global optimum has been found in an optimization problem. The primary drawback to this approach is the potentially high computational cost. In this paper, we consider strategies for bounding the solution set of the linear interval equation system that must be solved in the context of the interval-Newton method. Recent preconditioning techniques for this purpose are reviewed, and a new bounding approach based on the use of linear programming (LP) techniques is presented. Using this approach it is possible to determine the desired bounds exactly (within round out), leading to significant overall improvements in computational efficiency. These techniques will be demonstrated using several global optimization problems, with focus on problems arising in chemical engineering, including parameter estimation and molecular modeling. These problems range in size from under ten variables to over two hundred, and are solved deterministically using the interval methodology.