Multi-objective optimisation: algorithms and application to computer-aided molecular and process design

Computer-Aided Molecular Design (CAMD) has been put forward as a powerful and systematic technique that can accelerate the identification of new candidate molecules. Given the benefits of CAMD, the concept has been extended to integrated molecular and process design, usually referred to as Computer-Aided Molecular and Process Design (CAMPD). In CAMPD approaches, not only is the interdependence between the properties of the molecules and the process performance captured, but it is also possible to assess the optimal overall performance of a given fluid using an objective function that may be based on process economics, energy efficiency, or environmental criteria. Despite the significant advances made in the field of CAM(P)D, there are remaining challenges in handling the complexities arising from the large mixed-integer nonlinear structure-property and process models and the presence of conflicting performance criteria that cannot be easily merged into a single metric. Many of the algorithms proposed to date, however, resort to single-objective decomposition-based approaches. To overcome these challenges, a novel CAMPD optimisation framework is proposed, in the first part of thesis, in the context of identifying optimal amine solvents for carbon dioxide (CO2) chemical absorption. This requires development and validation of a model that enables the prediction of process performance metrics for a wide range of solvents for which no experimental data exist. An equilibrium-stage model that incorporates the SAFT-γ Mie group contribution approach is proposed to provide an appropriate balance between accuracy and predictive capability with varying molecular design spaces. In order to facilitate the convergence behaviour of the process-molecular model, a tailored initialisation strategy is established based on the inside-out algorithm. Novel feasibility tests that are capable of recognising infeasible regions of molecular and process domains are developed and incorporated into an outer-approximation framework to increase solution robustness. The efficiency of the proposed algorithm is demonstrated by applying it to the design of CO2 chemical absorption processes. The algorithm is found to converge successfully in all 150 runs carried out. To derive greater insights into the interplay between solvent and process performance, it is desirable to consider multiple objectives. In the second part of the thesis, we thus explore the relative performance of five multi-objective optimisations (MOO) solution techniques, modified from the literature to address nonconvex MINLPs, on CAM(P)D problems to gain a better understanding of the performance of different algorithms in identifying the Pareto front efficiently. The combination of the sandwich algorithm with a multi-level single-linkage algorithm to solve nonconvex subproblems is found to perform best on average. Next, a robust algorithm for bi-objective optimisation (BOO), the SDNBI algorithm, is designed to address the theoretical and numerical challenges associated with the solution of general nonconvex and discrete BOO problems. The main improvements in the development of the algorithm are focused on the effective exploration of the nonconvex regions of the Pareto front and the early identification of regions where no additional Pareto solutions exist. The performance of the algorithm is compared to that of the sandwich algorithm and the modified normal boundary intersection method (mNBI) over a set of literature benchmark problems and molecular design problems. The SDNBI found to provide the most evenly distributed approximation of the Pareto front as well as useful information on regions of the objective space that do not contain a nondominated point. The advances in this thesis can accelerate the discovery of novel solvents for CO2 capture that can achieve improved process performance. More broadly, the modelling and algorithmic development presented extend the applicability of CAMPD and MOO based CAMD/CAMPD to a wider range of applications.Open Acces

Methodological review of multicriteria optimization techniques: aplications in water resources

Multi-criteria decision analysis (MCDA) is an umbrella approach that has been applied to a wide range of natural resource management situations. This report has two purposes. First, it aims to provide an overview of advancedmulticriteriaapproaches, methods and tools. The review seeks to layout the nature of the models, their inherent strengths and limitations. Analysis of their applicability in supporting real-life decision-making processes is provided with relation to requirements imposed by organizationally decentralized and economically specific spatial and temporal frameworks. Models are categorized based on different classification schemes and are reviewed by describing their general characteristics, approaches, and fundamental properties. A necessity of careful structuring of decision problems is discussed regarding planning, staging and control aspects within broader agricultural context, and in water management in particular. A special emphasis is given to the importance of manipulating decision elements by means ofhierarchingand clustering. The review goes beyond traditionalMCDAtechniques; it describes new modelling approaches. The second purpose is to describe newMCDAparadigms aimed at addressing the inherent complexity of managing water ecosystems, particularly with respect to multiple criteria integrated with biophysical models,multistakeholders, and lack of information. Comments about, and critical analysis of, the limitations of traditional models are made to point out the need for, and propose a call to, a new way of thinking aboutMCDAas they are applied to water and natural resources management planning. These new perspectives do not undermine the value of traditional methods; rather they point to a shift in emphasis from methods for problem solving to methods for problem structuring. Literature review show successfully integrations of watershed management optimization models to efficiently screen a broad range of technical, economic, and policy management options within a watershed system framework and select the optimal combination of management strategies and associated water allocations for designing a sustainable watershed management plan at least cost. Papers show applications in watershed management model that integrates both natural and human elements of a watershed system including the management of ground and surface water sources, water treatment and distribution systems, human demands,wastewatertreatment and collection systems, water reuse facilities,nonpotablewater distribution infrastructure, aquifer storage and recharge facilities, storm water, and land use

Indefinite Knapsack Separable Quadratic Programming: Methods and Applications

Quadratic programming (QP) has received significant consideration due to an extensive list of applications. Although polynomial time algorithms for the convex case have been developed, the solution of large scale QPs is challenging due to the computer memory and speed limitations. Moreover, if the QP is nonconvex or includes integer variables, the problem is NP-hard. Therefore, no known algorithm can solve such QPs efficiently. Alternatively, row-aggregation and diagonalization techniques have been developed to solve QP by a sub-problem, knapsack separable QP (KSQP), which has a separable objective function and is constrained by a single knapsack linear constraint and box constraints. KSQP can therefore be considered as a fundamental building-block to solve the general QP and is an important class of problems for research. For the convex KSQP, linear time algorithms are available. However, if some quadratic terms or even only one term is negative in KSQP, the problem is known to be NP-hard, i.e. it is notoriously difficult to solve. The main objective of this dissertation is to develop efficient algorithms to solve general KSQP. Thus, the contributions of this dissertation are five-fold. First, this dissertation includes comprehensive literature review for convex and nonconvex KSQP by considering their computational efficiencies and theoretical complexities. Second, a new algorithm with quadratic time worst-case complexity is developed to globally solve the nonconvex KSQP, having open box constraints. Third, the latter global solver is utilized to develop a new bounding algorithm for general KSQP. Fourth, another new algorithm is developed to find a bound for general KSQP in linear time complexity. Fifth, a list of comprehensive applications for convex KSQP is introduced, and direct applications of indefinite KSQP are described and tested with our newly developed methods. Experiments are conducted to compare the performance of the developed algorithms with that of local, global, and commercial solvers such as IBM CPLEX using randomly generated problems in the context of certain applications. The experimental results show that our proposed methods are superior in speed as well as in the quality of solutions

A vision-based optical character recognition system for real-time identification of tractors in a port container terminal

Automation has been seen as a promising solution to increase the productivity of modern sea port container terminals. The potential of increase in throughput, work efficiency and reduction of labor cost have lured stick holders to strive for the introduction of automation in the overall terminal operation. A specific container handling process that is readily amenable to automation is the deployment and control of gantry cranes in the container yard of a container terminal where typical operations of truck identification, loading and unloading containers, and job management are primarily performed manually in a typical terminal. To facilitate the overall automation of the gantry crane operation, we devised an approach for the real-time identification of tractors through the recognition of the corresponding number plates that are located on top of the tractor cabin. With this crucial piece of information, remote or automated yard operations can then be performed. A machine vision-based system is introduced whereby these number plates are read and identified in real-time while the tractors are operating in the terminal. In this paper, we present the design and implementation of the system and highlight the major difficulties encountered including the recognition of character information printed on the number plates due to poor image integrity. Working solutions are proposed to address these problems which are incorporated in the overall identification system.postprin

Job shop scheduling with artificial immune systems

The job shop scheduling is complex due to the dynamic environment. When the information of the jobs and machines are pre-defined and no unexpected events occur, the job shop is static. However, the real scheduling environment is always dynamic due to the constantly changing information and different uncertainties. This study discusses this complex job shop scheduling environment, and applies the AIS theory and switching strategy that changes the sequencing approach to the dispatching approach by taking into account the system status to solve this problem. AIS is a biological inspired computational paradigm that simulates the mechanisms of the biological immune system. Therefore, AIS presents appealing features of immune system that make AIS unique from other evolutionary intelligent algorithm, such as self-learning, long-lasting memory, cross reactive response, discrimination of self from non-self, fault tolerance, and strong adaptability to the environment. These features of AIS are successfully used in this study to solve the job shop scheduling problem. When the job shop environment is static, sequencing approach based on the clonal selection theory and immune network theory of AIS is applied. This approach achieves great performance, especially for small size problems in terms of computation time. The feature of long-lasting memory is demonstrated to be able to accelerate the convergence rate of the algorithm and reduce the computation time. When some unexpected events occasionally arrive at the job shop and disrupt the static environment, an extended deterministic dendritic cell algorithm (DCA) based on the DCA theory of AIS is proposed to arrange the rescheduling process to balance the efficiency and stability of the system. When the disturbances continuously occur, such as the continuous jobs arrival, the sequencing approach is changed to the dispatching approach that involves the priority dispatching rules (PDRs). The immune network theory of AIS is applied to propose an idiotypic network model of PDRs to arrange the application of various dispatching rules. The experiments show that the proposed network model presents strong adaptability to the dynamic job shop scheduling environment.postprin

Development of advanced thermodynamic models for CO2 absorption: From numerical methods to process modelling

This thesis considers the development of predictive thermodynamic models for amine-based carbon capture processes, motivated by the imminent requirement for the reduction in anthropogenically produced carbon dioxide emissions. In the introduction, we show how the use of molecular-based equations of state, such as SAFT (Statistical Associating Fluid Theory), can be highly effective in this context. Due to the level of molecular detail captured in their theoretical development, one can reduce the reliance on experimental data by transferring their parameters based on sound physical arguments. In particular, the inherent chemical reactions in amine-based carbon dioxide absorption processes can be modelled by a physical association scheme, offering a vast simplification over the conventional treatments. In the following chapter a rate-based absorber model is presented to investigate the reactive capture of carbon dioxide CO2 using aqueous monoethanolamine (MEA) as a solvent. The SAFT-VR SW equation is used as the thermodynamic model. Due to the physical treatment of the reactions, the process model equations only needs to consider the apparent concentrations of the molecular species, while the reactions are implicit in the SAFT equation. With the assumption that the species diffuse as non-associated species, the rate of CO2 absorption is overpredicted, providing an upper bound on the solvent performance. A single parameter is adjusted to the pilot plant data, reflecting the reduction in mass transfer rate in the apparent CO2 in its aggregated form, which is found to be transferable over all of the pilot plant runs. The development of new models for the SAFT- Mie equation is then considered for improvement of the thermodynamic model. This is because the thermodynamic models developed for the SAFT-VR SW (used in the absorber) provide an inaccurate description of the liquid heat capacity and the heat of absorption of CO2. We consider a novel approach to the parameter estimation problem. It is shown that posing the parameter estimation as a multi-objective optimization problem offers numerous advantages over conventional (single-objective optimization) techniques. A robust and efficient algorithm that deals with multiple objective functions is tailored for this purpose. We consider objective functions that characterise the deviation between the SAFT model and experimental measurements for different thermodynamic property types. Using the multi-objective optimization technique we develop SAFT- Mie models for water where saturated liquid denisty, vapour pressure and isobaric heat capacity are treated as competing objectives. A single (non-spherical) model for water is chosen from the Pareto fronts obtained. Next, we develop SAFT- Mie (or SAFT-VR Mie) models for the CO2 + MEA + H2O mixture, with focus on developing models that provide a simultaneous accurate description of the vapour-liquid equilibria and the caloric properties. In comparison with the previous models developed for the SAFT-VR SW equation of state, the new models provide a better description of key thermodynamic properties in the chemisorption process, in particular the vapour pressure of CO2 above v the solvent mixture, the isobaric liquid heat capacity and the heat of absorption. We show that incorporating the new thermodynamic models in our process model for the absorber, we obtain a slightly better prediction of the column temperature profile. In the last chapter we derive a classical density functional theory (DFT) that incorporates the SAFT-VR Mie equation of state (SAFT-VR Mie MF DFT). The proposed method is applicable for a wide variety of fluids, including fluids/ fluid mixtures that consist of associating molecules and molecules of varying chain length. We derive a theory that is numerically tractable and show a novel implementation of the DFT equations in gPROMS. We show that the theory can be used to accurately predict the experimental interfacial tension for the SAFT models developed in this thesis, and the predicted density profiles in the intefacial region compare favourably with molecular simulations. The SAFT-VR Mie MF DFT approach developed in this chapter is used throughout the thesis for validation of the thermodynamic models.Open Acces

Fuelling the zero-emissions road freight of the future: routing of mobile fuellers

The future of zero-emissions road freight is closely tied to the sufficient availability of new and clean fuel options such as electricity and Hydrogen. In goods distribution using Electric Commercial Vehicles (ECVs) and Hydrogen Fuel Cell Vehicles (HFCVs) a major challenge in the transition period would pertain to their limited autonomy and scarce and unevenly distributed refuelling stations. One viable solution to facilitate and speed up the adoption of ECVs/HFCVs by logistics, however, is to get the fuel to the point where it is needed (instead of diverting the route of delivery vehicles to refuelling stations) using "Mobile Fuellers (MFs)". These are mobile battery swapping/recharging vans or mobile Hydrogen fuellers that can travel to a running ECV/HFCV to provide the fuel they require to complete their delivery routes at a rendezvous time and space. In this presentation, new vehicle routing models will be presented for a third party company that provides MF services. In the proposed problem variant, the MF provider company receives routing plans of multiple customer companies and has to design routes for a fleet of capacitated MFs that have to synchronise their routes with the running vehicles to deliver the required amount of fuel on-the-fly. This presentation will discuss and compare several mathematical models based on different business models and collaborative logistics scenarios

Expanding the Horizons of Manufacturing: Towards Wide Integration, Smart Systems and Tools

This research topic aims at enterprise-wide modeling and optimization (EWMO) through the development and application of integrated modeling, simulation and optimization methodologies, and computer-aided tools for reliable and sustainable improvement opportunities within the entire manufacturing network (raw materials, production plants, distribution, retailers, and customers) and its components. This integrated approach incorporates information from the local primary control and supervisory modules into the scheduling/planning formulation. That makes it possible to dynamically react to incidents that occur in the network components at the appropriate decision-making level, requiring fewer resources, emitting less waste, and allowing for better responsiveness in changing market requirements and operational variations, reducing cost, waste, energy consumption and environmental impact, and increasing the benefits. More recently, the exploitation of new technology integration, such as through semantic models in formal knowledge models, allows for the capture and utilization of domain knowledge, human knowledge, and expert knowledge toward comprehensive intelligent management. Otherwise, the development of advanced technologies and tools, such as cyber-physical systems, the Internet of Things, the Industrial Internet of Things, Artificial Intelligence, Big Data, Cloud Computing, Blockchain, etc., have captured the attention of manufacturing enterprises toward intelligent manufacturing systems