Multiple model bank selection based on nonlinearity measure and H-gap metric

This paper provides a systematic method for model bank selection in multi-linear model analysis for nonlinear systems by presenting a new algorithm which incorporates a nonlinearity measure and a modified gap based metric. This algorithm is developed for off-line use, but can be implemented for on-line usage. Initially, the nonlinearity measure analysis based on the higher order statistic (HOS) and the linear cross correlation methods are used for decomposing the total operating space into several regions with linear models. The resulting linear models are then used to construct the primary model bank. In order to avoid unnecessary linear local models in the primary model bank, a gap based metric is introduced and applied in order to merge similar linear local models. In order to illustrate the usefulness of the proposed algorithm, two simulation examples are presented: a pH neutralization plant and a continuous stirred tank reactor (CSTR).     

Topology‐based Visualization of Transformation Pathways in Complex Chemical Systems

Studying transformation in a chemical system by considering its energy as a function of coordinates of the system's components provides insight and changes our understanding of this process. Currently, a lack of effective visualization techniques for high‐dimensional energy functions limits chemists to plot energy with respect to one or two coordinates at a time. In some complex systems, developing a comprehensive understanding requires new visualization techniques that show relationships between all coordinates at the same time. We propose a new visualization technique that combines concepts from topological analysis, multi‐dimensional scaling, and graph layout to enable the analysis of energy functions for a wide range of molecular structures. We demonstrate our technique by studying the energy function of a dimer of formic and acetic acids and a LTA zeolite structure, in which we consider diffusion of methane.     

Graph Searching, Elimination Trees, and a Generalization of Bandwidth

The bandwidth minimization problem has a long history and a number of practical applications. In this paper we introduce a natural extension of bandwidth to partially ordered layouts. We consider this extension from three main viewpoints: graph searching, tree decompositions, and elimination orderings. The three graph parameters pathwidth, profile, and bandwidth related to linear layouts can be defined by variants of graph searching using a standard fugitive. Switching to an inert fugitive, the two former parameters are extended to treewidth and fill-in, and our first viewpoint considers the analogous tree-like extension that arises from the bandwidth variant. Bandwidth also has a definition in terms of ordered path decompositions, and our second viewpoint extends this in a natural way to ordered tree decompositions. In showing that both extensions are equivalent we employ the third viewpoint of elimination trees, as used in the field of sparse matrix computations. We call the resulting parameter the treespan of a graph and prove some of its combinatorial and algorithmic properties.     

On approximating contours of the piecewise trilinear interpolantusing triangular rational quadratic Bezier patches

Given a three dimensional (3D) array of function values F_i,j,k on a rectilinear grid, the marching cubes (MC) method is the most common technique used for computing a surface triangulation T approximating a contour (isosurface) F(x, y, z)=T. We describe the construction of a C⁰ continuous surface consisting of rational quadratic surface patches interpolating the triangles in T. We determine the Bezier control points of a single rational quadratic surface patch based on the coordinates of the vertices of the underlying triangle and the gradients and Hessians associated with the vertices