Gürkan Sin

Good Modeling Practice for PAT Applications: Propagation of Input Uncertainty and Sensitivity Analysis

The uncertainty and sensitivity analysis are evaluated for their usefulness as part of the model‐building within Process Analytical Technology applications. A mechanistic model describing a batch cultivation of Streptomyces coelicolor for antibiotic production was used as case study. The input uncertainty resulting from assumptions of the model was propagated using the Monte Carlo procedure to estimate the output uncertainty. The results showed that significant uncertainty exists in the model outputs. Moreover the uncertainty in the biomass, glucose, ammonium and base‐consumption were found low compared to the large uncertainty observed in the antibiotic and off‐gas CO2 predictions. The output uncertainty was observed to be lower during the exponential growth phase, while higher in the stationary and death phases ‐ meaning the model describes some periods better than others. To understand which input parameters are responsible for the output uncertainty, three sensitivity methods (Standardized Regression Coefficients, Morris and differential analysis) were evaluated and compared. The results from these methods were mostly in agreement with each other and revealed that only few parameters (about 10) out of a total 56 were mainly responsible for the output uncertainty. Among these significant parameters, one finds parameters related to fermentation characteristics such as biomass metabolism, chemical equilibria and mass‐transfer. Overall the uncertainty and sensitivity analysis are found promising for helping to build reliable mechanistic models and to interpret the model outputs properly. These tools make part of good modeling practice, which can contribute to successful PAT applications for increased process understanding, operation and control purposes.

Uncertainty analysis in WWTP model applications: a critical discussion using an example from design.

This study focuses on uncertainty analysis of WWTP models and analyzes the issue of framing and how it affects the interpretation of uncertainty analysis results. As a case study, the prediction of uncertainty involved in model-based design of a wastewater treatment plant is studied. The Monte Carlo procedure is used for uncertainty estimation, for which the input uncertainty is quantified through expert elicitation and the sampling is performed using the Latin hypercube method. Three scenarios from engineering practice are selected to examine the issue of framing: (1) uncertainty due to stoichiometric, biokinetic and influent parameters; (2) uncertainty due to hydraulic behaviour of the plant and mass transfer parameters; (3) uncertainty due to the combination of (1) and (2). The results demonstrate that depending on the way the uncertainty analysis is framed, the estimated uncertainty of design performance criteria differs significantly. The implication for the practical applications of uncertainty analysis in the wastewater industry is profound: (i) as the uncertainty analysis results are specific to the framing used, the results must be interpreted within the context of that framing; and (ii) the framing must be crafted according to the particular purpose of uncertainty analysis/model application. Finally, it needs to be emphasised that uncertainty analysis is no doubt a powerful tool for model-based design among others, however clear guidelines for good uncertainty analysis in wastewater engineering practice are needed.

Modelling nitrite in wastewater treatment systems: a discussion of different modelling concepts

Originally presented at the 1st IWA/WEF Wastewater Treatment Modelling Seminar (WWTmod 2008), this contribution has been updated to also include the valuable feedback that was received during the Modelling Seminar. This paper addresses a number of basic issues concerning the modelling of nitrite in key processes involved in biological wastewater water treatment. To this end, we review different model concepts (together with model structures and corresponding parameter sets) proposed for processes such as two-step nitrification/denitrification, anaerobic ammonium oxidation and phosphorus uptake processes. After critically discussing these models with respect to their assumptions and parameter sets, common points of agreement as well as disagreement were elucidated. From this discussion a general picture of the state-of-the-art in the modelling of nitrite is provided. Taking this into account, a number of recommendations are provided to focus further research and development on nitrite modelling in biological wastewater treatment.

Global sensitivity analysis in wastewater treatment plant model applications: prioritizing sources of uncertainty.

This study demonstrates the usefulness of global sensitivity analysis in wastewater treatment plant (WWTP) design to prioritize sources of uncertainty and quantify their impact on performance criteria. The study, which is performed with the Benchmark Simulation Model no. 1 plant design, complements a previous paper on input uncertainty characterisation and propagation (Sin et al., 2009). A sampling-based sensitivity analysis is conducted to compute standardized regression coefficients. It was found that this method is able to decompose satisfactorily the variance of plant performance criteria (with R(2) > 0.9) for effluent concentrations, sludge production and energy demand. This high extent of linearity means that the plant performance criteria can be described as linear functions of the model inputs under the defined plant conditions. In effect, the system of coupled ordinary differential equations can be replaced by multivariate linear models, which can be used as surrogate models. The importance ranking based on the sensitivity measures demonstrates that the most influential factors involve ash content and influent inert particulate COD among others, largely responsible for the uncertainty in predicting sludge production and effluent ammonium concentration. While these results were in agreement with process knowledge, the added value is that the global sensitivity methods can quantify the contribution of the variance of significant parameters, e.g., ash content explains 70% of the variance in sludge production. Further the importance of formulating appropriate sensitivity analysis scenarios that match the purpose of the model application needs to be highlighted. Overall, the global sensitivity analysis proved a powerful tool for explaining and quantifying uncertainties as well as providing insight into devising useful ways for reducing uncertainties in the plant performance. This information can help engineers design robust WWTP plants.

Multi-criteria evaluation of wastewater treatment plant control strategies under uncertainty

The evaluation of activated sludge control strategies in wastewater treatment plants (WWTP) via mathematical modelling is a complex activity because several objectives; e.g. economic, environmental, technical and legal; must be taken into account at the same time, i.e. the evaluation of the alternatives is a multi-criteria problem. Activated sludge models are not well characterized and some of the parameters can present uncertainty, e.g. the influent fractions arriving to the facility and the effect of either temperature or toxic compounds on the kinetic parameters, having a strong influence in the model predictions used during the evaluation of the alternatives and affecting the resulting rank of preferences. Using a simplified version of the IWA Benchmark Simulation Model No. 2 as a case study, this article shows the variations in the decision making when the uncertainty in activated sludge model (ASM) parameters is either included or not during the evaluation of WWTP control strategies. This paper comprises two main sections. Firstly, there is the evaluation of six WWTP control strategies using multi-criteria decision analysis setting the ASM parameters at their default value. In the following section, the uncertainty is introduced, i.e. input uncertainty, which is characterized by probability distribution functions based on the available process knowledge. Next, Monte Carlo simulations are run to propagate input through the model and affect the different outcomes. Thus (i) the variation in the overall degree of satisfaction of the control objectives for the generated WWTP control strategies is quantified, (ii) the contributions of environmental, legal, technical and economic objectives to the existing variance are identified and finally (iii) the influence of the relative importance of the control objectives during the selection of alternatives is analyzed. The results show that the control strategies with an external carbon source reduce the output uncertainty in the criteria used to quantify the degree of satisfaction of environmental, technical and legal objectives, but increasing the economical costs and their variability as a trade-off. Also, it is shown how a preliminary selected alternative with cascade ammonium controller becomes less desirable when input uncertainty is included, having simpler alternatives more chance of success.

Integration of process design and controller design for chemical processes using model-based methodology

Abstract In this paper, a novel systematic model-based methodology for performing integrated process design and controller design (IPDC) for chemical processes is presented. The methodology uses a decomposition method to solve the IPDC typically formulated as a mathematical programming (optimization with constraints) problem. Accordingly the optimization problem is decomposed into four sub-problems: (i) pre-analysis, (ii) design analysis, (iii) controller design analysis, and (iv) final selection and verification, which are relatively easier to solve. The methodology makes use of thermodynamic-process insights and the reverse design approach to arrive at the final process design–controller design decisions. The developed methodology is illustrated through the design of: (a) a single reactor, (b) a single separator, and (c) a reactor–separator-recycle system and shown to provide effective solutions that satisfy design, control and cost criteria. The advantage of the proposed methodology is that it is systematic, makes use of thermodynamic-process knowledge and provides valuable insights to the solution of IPDC problems in chemical engineering practice.

Application of mechanistic models to fermentation and biocatalysis for next-generation processes

Mechanistic models are based on deterministic principles, and recently, interest in them has grown substantially. Herein we present an overview of mechanistic models and their applications in biotechnology, including future perspectives. Model utility is highlighted with respect to selection of variables required for measurement, control and process design. In the near future, mechanistic models with a higher degree of detail will play key roles in the development of efficient next-generation fermentation and biocatalytic processes. Moreover, mechanistic models will be used increasingly in the frame of multi-objective decision-making under uncertainty and to promote increased selectivity of products.

Integrated Business and Engineering Framework for Synthesis and Design of Enterprise-Wide Processing Networks

Abstract The synthesis and design of processing networks is a complex and multidisciplinary problem, which involves many strategic and tactical decisions at business (considering financial criteria, market competition, supply chain network, etc.) and engineering levels (considering synthesis, design and optimization of production technology, R&D, etc.), all of which have a deep impact on the profitability of processing industries. In this study, an integrated business and engineering framework for synthesis and design of processing networks is presented. The framework employs a systematic approach to manage the complexity while solving simultaneously both the business and the engineering aspects of problems, allowing at the same time, comparison of a large number of alternatives at their optimal points. The results identify the optimal raw material, the product portfolio and select the process technology for a given market scenario together with the optimal material flows through the network and calculate the corresponding performance and sustainability metrics. The framework includes a software infrastructure for integrating different methods and tools needed for problem definition, formulation and solution of the design problem as a MINLP, reducing thereby the time and cost needed to generate and solve the design/synthesis problems and providing efficient data transfer between the tools. A generic structural process model has been implemented within the framework to describe the multidimensional engineering issues allowing thereby fast and flexible model development for various production processes. A case study from vegetable oil industry is used successfully to demonstrate the applicability of the integrated framework for making optimal business and engineering decisions.

Estimation of environment-related properties of chemicals for design of sustainable processes: development of group-contribution+ (GC+) property models and uncertainty analysis.

The aim of this work is to develop group-contribution(+) (GC(+)) method (combined group-contribution (GC) method and atom connectivity index (CI) method) based property models to provide reliable estimations of environment-related properties of organic chemicals together with uncertainties of estimated property values. For this purpose, a systematic methodology for property modeling and uncertainty analysis is used. The methodology includes a parameter estimation step to determine parameters of property models and an uncertainty analysis step to establish statistical information about the quality of parameter estimation, such as the parameter covariance, the standard errors in predicted properties, and the confidence intervals. For parameter estimation, large data sets of experimentally measured property values of a wide range of chemicals (hydrocarbons, oxygenated chemicals, nitrogenated chemicals, poly functional chemicals, etc.) taken from the database of the US Environmental Protection Agency (EPA) and from the database of USEtox is used. For property modeling and uncertainty analysis, the Marrero and Gani GC method and atom connectivity index method have been considered. In total, 22 environment-related properties, which include the fathead minnow 96-h LC(50), Daphnia magna 48-h LC(50), oral rat LD(50), aqueous solubility, bioconcentration factor, permissible exposure limit (OSHA-TWA), photochemical oxidation potential, global warming potential, ozone depletion potential, acidification potential, emission to urban air (carcinogenic and noncarcinogenic), emission to continental rural air (carcinogenic and noncarcinogenic), emission to continental fresh water (carcinogenic and noncarcinogenic), emission to continental seawater (carcinogenic and noncarcinogenic), emission to continental natural soil (carcinogenic and noncarcinogenic), and emission to continental agricultural soil (carcinogenic and noncarcinogenic) have been modeled and analyzed. The application of the developed property models for the estimation of environment-related properties and uncertainties of the estimated property values is highlighted through an illustrative example. The developed property models provide reliable estimates of environment-related properties needed to perform process synthesis, design, and analysis of sustainable chemical processes and allow one to evaluate the effect of uncertainties of estimated property values on the calculated performance of processes giving useful insights into quality and reliability of the design of sustainable processes.

Wastewater treatment modelling: dealing with uncertainties

This paper serves as a problem statement of the issues surrounding uncertainty in wastewater treatment modelling. The paper proposes a structure for identifying the sources of uncertainty introduced during each step of an engineering project concerned with model-based design or optimisation of a wastewater treatment system. It briefly references the methods currently used to evaluate prediction accuracy and uncertainty and discusses the relevance of uncertainty evaluations in model applications. The paper aims to raise awareness and initiate a comprehensive discussion among professionals on model prediction accuracy and uncertainty issues. It also aims to identify future research needs. Ultimately the goal of such a discussion would be to generate transparent and objective methods of explicitly evaluating the reliability of model results, before they are implemented in an engineering decision-making context.