Simultaneous Design and Control of Chemical Plants: A Robust Modelling Approach

This research work presents a new methodology for the simultaneous design and control of chemical processes. One of the most computationally demanding tasks in the integration of process control and process design is the search for worst case scenarios that result in maximal output variability or in process variables being at their constraint limits. The key idea in the current work is to find these worst scenarios by using tools borrowed from robust control theory. To apply these tools, the closed-loop dynamic behaviour of the process to be designed is represented as a robust model. Accordingly, the process is mathematically described by a nominal linear model with uncertain model parameters that vary within identified ranges of values. These robust models, obtained from closed-loop identification, are used in the present method to test the robust stability of the process and to estimate bounds on the worst deviations in process variables in response to external disturbances. The first approach proposed to integrate process design and process control made use of robust tools that are based on the Quadratic Lyapunov Function (QLF). These tests require the identification of an uncertain state space model that is used to evaluate the process asymptotic stability and to estimate a bound (γ) on the random-mean squares (RMS) gain of the model output variability. This last bound is used to assess the worst-case process variability and to evaluate bounds on the deviations in process variables that are to be kept within constraints. Then, these robustness tests are embedded within an optimization problem that seeks for the optimal design and controller tuning parameters that minimize a user-specified cost function. Since the value of γ is a bound on one standard deviation of the model output variability, larger multiples of this value, e.g. 2γ, 3γ, were used to provide more realistic bounds on the worst deviations in process variables. This methodology (γ-based) was applied to the simultaneous design and control of a mixing tank process. Although this approach resulted in conservative designs, it posed a nonlinear constrained optimization problem that required less computational effort than that required by a Dynamic Programming approach which had been the main method previously reported in the literature. While the γ-based robust performance criterion provides a random-mean squares measure of the variability, it does not provide information on the worst possible deviation. In order to search for the worst deviation, the present work proposed a new robust variability measure based on the Structured Singular Value (SSV) analysis, also known as the μ-analysis. The calculation of this measure also returns the critical time-dependent profile in the disturbance that generates the maximum model output error. This robust measure is based on robust finite impulse response (FIR) closed-loop models that are directly identified from simulations of the full nonlinear dynamic model of the process. As in the γ-based approach, the simultaneous design and control of the mixing tank problem was considered using this new μ-based methodology. Comparisons between the γ-based and the μ-based strategies were discussed. Also, the computational time required to assess the worst-case process variability by the proposed μ-based method was compared to that required by a Dynamic Programming approach. Similarly, the expected computational burden required by this new μ-based robust variability measure to estimate the worst-case variability for large-scale processes was assessed. The results show that this new robust variability tool is computationally efficient and it can be potentially implemented to achieve the simultaneous design and control of chemical plants. Finally, the Structured Singular Value-based (μ-based) methodology was used to perform the simultaneous design and control of the Tennessee Eastman (TE) process. Although this chemical process has been widely studied in the Process Systems Engineering (PSE) area, the integration of design and control of this process has not been previously studied. The problem is challenging since it is open-loop unstable and exhibits a highly nonlinear dynamic behaviour. To assess the contributions of different sections of the TE plant to the overall costs, two optimization scenarios were considered. The first scenario considered only the reactor’s section of the TE process whereas the second scenario analyzed the complete TE plant. To study the interactions between design and control in the reactor’s section of the plant, the effect of different parameters on the resulting design and control schemes were analyzed. For this scenario, an alternative calculation of the variability was considered whereby this variability was obtained from numerical simulations of the worst disturbance instead of using the analytical μ-based bound. Comparisons between the analytical bound based strategy and the simulation based strategy were discussed. Additionally, a comparison of the computational effort required by the present solution strategy and that required by a Dynamic Programming based approach was conducted. Subsequently, the topic of parameter uncertainty was investigated. Specifically, uncertainty in the reaction rate coefficient was considered in the analysis of the TE problem. Accordingly, the optimization problem was expanded to account for a set of different values of the reaction rate constant. Due to the complexity associated with the second scenario, the effect of uncertainty in the reaction constant was only studied for the first scenario corresponding to the optimization of the reactor section. The results obtained from this research project show that Dynamic Programming requires a CPU time that is almost two orders of magnitude larger than that required by the methodology proposed here. Likewise, the consideration of uncertainty in a physical parameter within the analysis, such as the reaction rate constant in the Tennessee Eastman problem, was shown to dramatically increase the computational load when compared to the case in which there is no process parametric uncertainty in the analysis. In general, the integration of design and control within the analysis resulted in a plant that is more economically attractive than that specified by solely optimizing the controllers but leaving the design of the different units fixed. This result is particularly relevant for this research work since it justifies the need for conducting simultaneous process design and control of chemical processes. Although the application of the robust tools resulted in conservative designs, the method has been shown to be an efficient computational tool for simultaneous design and control of chemical plants

Optimization and control of a thin film growth process: A hybrid first principles/artificial neural network based multiscale modelling approach

The final publication is available at Elsevier via https://dx.doi.org/10.1016/j.compchemeng.2018.08.029 © 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/This work details the construction and evaluation of a low computational cost hybrid multiscale thin film deposition model that couples artificial neural networks (ANNs) with a mechanistic (first-principles) multiscale model. The multiscale model combines continuum differential equations, which describe the transport of the precursor gas phase, with a stochastic partial differential equation (SPDE) that predicts the evolution of the thin film surface. In order to allow the SPDE to accurately predict the thin film growth over a range of system parameters, an ANN is developed and trained to predict the values of the SPDE coefficients. The fully-assembled hybrid multiscale model is validated through comparison against a kinetic Monte Carlo-based thin film multiscale model. The model is subsequently applied to a series of optimization and control studies to test its performance under different scenarios. These studies illustrate the computational efficiency of the proposed hybrid multiscale model for optimization and control applications.Natural Sciences and Engineering Research Council of Canad

Multilevel Monte Carlo for noise estimation in stochastic multiscale systems

The final publication is available at Elsevier via https://doi.org/10.1016/j.cherd.2018.10.006� 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/The purpose of this study is to adapt Multilevel Monte Carlo (MLMC) sampling technique for random noise estimation in stochastic multiscale systems and evaluate the performance of this method. The system under consideration was a simulation of thin film formation by chemical vapour deposition, where a kinetic Monte Carlo solid-on-solid model was coupled with partial differential equations that represented mass, energy and momentum transport. The noise in the expected value of the system�s observable (film roughness) was estimated using MLMC and standard Monte Carlo (MC) sampling. The MLMC technique achieved conservative estimates of noise in the observable at an order of magnitude lower computational cost than standard MC sampling. This study highlights the nuances of adapting the MLMC technique to the stochastic multiscale system and provides insight on the benefits and challenges of using MLMC for noise estimation in stochastic multiscale systems.Natural Sciences and Engineering Research Council of Canad

An integrated personnel allocation and machine scheduling problem for industrial size multipurpose plants

This paper describes the development and implementation of an optimization model to solve the integrated problem of personnel allocation and machine scheduling for industrial size multipurpose plants. Although each of these problems has been extensively studied separately, works that study an integrated approach are very limited, particularly for large-scale industrial applications. We present a mathematical formulation for the integrated problem and show the results obtained from solving large size instances from an analytical services facility. The integrated formulation can improve the results up to 22.1% compared to the case where the personnel allocation and the machine scheduling problems are solved sequentially

A dynamic optimization framework for integration of design, control and scheduling of multi-product chemical processes under disturbance and uncertainty

The final publication is available at Elsevier via http://dx.doi.org/10.1016/j.compchemeng.2017.05.007 © 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/A novel dynamic optimization framework is presented for integration of design, control, and scheduling for multi-product processes in the presence of disturbances and parameter uncertainty. This framework proposes an iterative algorithm that decomposes the overall problem into flexibility and feasibility analyses. The flexibility problem is solved under a critical (worst-case) set of disturbance and uncertainty realizations, whereas the feasibility problem evaluates the dynamic feasibility of each realization, and updates the critical set accordingly. The algorithm terminates when a robust solution is found, which is feasible under all identified scenarios. To account for the importance of grade transitions in multiproduct processes, the proposed framework integrates scheduling into the dynamic model by the use of flexible finite elements. This framework is applied to a multi-product continuous stirred-tank reactor (CSTR) system subject to disturbance and parameter uncertainty. The proposed method is shown to return robust solutions that are of higher quality than the traditional sequential method. The results indicate that scheduling decisions are affected by design and control decisions, thus motivating the need for integration of these three aspects.Natural Sciences & Engineering Council of Canada (NSERC)Ontario Graduate Scholarship (OGS

Recent advances on first-principles modeling for the design of materials in CO2 capture technologies

The final publication is available at Elsevier via https://doi.org/10.1016/j.cjche.2018.10.017� 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/Novel technologies in consideration of industrial sustainability (IS) are in urgent need to satisfy the increasing demands from the society. IS realizes the production of materials and while maintaining environmental and resource sustainability. The chemical materials used in CO2 capture and storage (CCS) technologies play a significant role in the disposal of greenhouse gas emissions coming from large stationary fossil-fired power plants, which breaks the principle of IS and brings severe environmental problems. This study aims at providing a detailed review of first-principles modeling (density functional theory, DFT) of materials in CO2 capture technologies. DFT analysis provides insight into the atomic properties of the studied systems and builds an efficient guidance of the future design of the materials used in CO2 capture technologies. Major materials including oxygen carriers, metal organic frameworks, membranes, zeolites, ionic liquids and some other promising candidates are considered. The computational studies bring the outcomes of the adsorption behaviors, structural characteristics and accurate force fields of the studied materials in short turn-around times at low cost. This review can stimulate the design of novel materials with specific target of CO2 capture and promote the industrial sustainability of fossil fuel combustion technologies.Chinese Scholarship Counci

A Multi-scale model for CO2 capture: A Nickel-based oxygen carrier in Chemical-looping Combustion

In this work, we present a multi-scale modelling framework for the Ni-based oxygen carrier (OC) particle that can explicitly account for the complex reaction mechanism taking place on the contacting surface between gas and solid reactants in Chemical Looping Combustion (CLC). This multi-scale framework consists of a gas diffusion model and a surface reaction model. Continuum equations are used to describe the gas diffusion inside OC particles, whereas Mean-field approximation method is adopted to simulate the micro-scale events, such as molecule adsorption and elementary reaction, occurring on the contacting surface. A pure CO stream is employed as the fuel gas whereas the NiO is used as the metal oxide because it is one of the mostly used material in laboratory and pilot-scale plants. Rate constants for the micro-scale events considered in the present work were obtained from a systematic Density Functional Theory (DFT) analysis, which provides a reasonable elementary reaction kinetics and lays a solid foundation for multi-scale calculations. A sensitivity analysis on the size of intra-particle pore and the adsoprtion rate constant was conducted to assess the mass transport effects on the porous particle. The proposed multi-scale model shows reasonable tendencies and responses to changes in key modelling parameters