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Detecting Changes In Global Dynamics With Principal Curves And Information Theory, Sandeep Rajput

Doctoral Dissertations

Two approaches to characterize global dynamics are developed in this dissertation. In particular, the concern is with nonlinear and chaotic time series obtained from physical systems. The objective is to identify the features that adequately characterize a time series, and can consequently be used for fault diagnosis and process monitoring, and for improved control.

This study has two parts. The first part is concerned with obtaining a skeletal description of the data using Cluster-linked principal curves (CLPC). A CLPC is a non-parametric hypercurve that passes through the center of the data cloud, and is obtained through the iterative Expectation-Maximization (E-M) …

Molecular Modeling At Interfaces: Phase Equilibria Of Complex Fluids, And Mechanical Properties Of Nanostructures, Jose L. Rivera-Rojas

Doctoral Dissertations

Molecular simulation is a very powerful technique that allows us to predict thermodynamic and transport properties of bulk and confined phases, as well as phase equilibria and interfacial properties. These properties are often crucial to the design of chemical and related industrial processes. Molecular simulation can predict these properties over a wide range of conditions, in contrast with experiments, which at extreme conditions (e.g., high temperature and/or high pressure) are often very difficult and in some cases dangerous. Furthermore, semi-empirical and empirical engineering models can frequently only be used for the specific systems to which they are fitted – that …