Martin Hostrup

Design of environmentally benign processes: integration of solvent design and separation process synthesis

Abstract This paper presents a hybrid method for design of environmentally benign processes. The hybrid method integrates mathematical modelling with heuristic approaches to solving the optimisation problems related to separation process synthesis and solvent design and selection. A structured method of solution, which employs thermodynamic insights to reduce the complexity and size of the mathematical problem by eliminating redundant alternatives, has been developed for the hybrid method. Separation process synthesis and design problems related to the removal of a chemical species from process streams because of environmental constraints are particularly suited for solution with the hybrid method. Application of the hybrid method is highlighted through two illustrative examples. The first example involves the determination of an optimal flowsheet for the removal of a chemical species from an azeotropic mixture and the second example involves the determination of environmentally benign substitute solvents for removal of a chemical species from wastewater.

Chapter 6 – A Hybrid CAMD Method

This chapter describes a framework for a hybrid computer-aided molecular design (CAMD) method. The design process, according to this framework is divided into the following three phases: (1) the pre-design phase, definition phase of the CAMD problem, (2) the design phase, solution phase of the CAMD problem in terms of generation of feasible candidates, and (3) the post-design phase, analysis phase of the CAMD where the final selection is made. The chapter presents the principal ideas behind this framework through a simple CAMD problem, where functional groups are used as the building blocks, for generating feasible molecular structures. The chapter also highlights the architecture of such a hybrid CAMD method. The design process starts with a definition of the basic needs (or ultimate goals). The type of goal may influence many of the design decisions that will need to be made during the later phases of the CAMD problem solution. The goal should describe the function of the desired chemical product, the environment/equipment, where the function should be performed, as well as the capabilities that are desirable/undesirable. The hybrid CAMD method described employs successive generate and test approaches ordered in a hierarchy based on the level of molecular structural information used and the corresponding property estimation method. The chapter also discusses knowledge base, problem formulation algorithm, generation algorithm for level 1, and others.

Modelling and optimisation of industrial absorption processes: An EC collaborative research project

This work summarises the research and technological achievements of the EC funded research project OPT-ABSO. The major innovation of the present project is the development of a fully integrated set of modelling, simulation, and optimisation methodologies, and computer-aided tools for the design, synthesis, control, and efficient operation of sustainable industrial absorption processes. The aim of cost, waste and energy reduction and the development of realistic operating strategies for practical implementation are facilitated through an interactive software framework.

Tools for Reactive Distillation Column Design: Graphical and Stage-to-Stage Computation Methods

Publisher Summary This chapter introduces a new set of graphical and multicomponent stage-to-stage computation methods for the design of reactive distillation columns. These design methods are based on the element mass balance approach. The methods developed are similar to those typically employed for nonreactive systems. For binary element systems, which may be ternary or higher in terms of mixture compounds, a simple reactive McCabe–Thiele method has been developed. For design of ternary element systems, which are usually quaternary or higher in terms of mixture compounds, a reactive stage-to-stage calculation method has been developed. For columns comprising reactive and nonreactive stages, the stage-to-stage procedure is used. The driving force approach of Gani and Bek–Pedersen has been extended to application in reactive separation systems. The methods have been tested in a systematic manner with several reactive systems. The chapter discusses the methyl tert-butyl ether (MTBE) reactive system. All design examples have been verified through rigorous simulations.

Systematic methodologies for chemical reaction analysis

Publisher Summary This chapter discusses a systematic framework for reasoning and analyzing reaction systems and the available experimental data. Following the experimentation and development of an adequate reaction model, the system also provides tools for simulation and reactor optimization. The framework contains two components: the Knowledge Asset or the Reaction Database and the Analysis Toolkit, which facilitates the analysis of the reaction system. The Reaction Database includes a rich representation of reaction chemistry and kinetics in a relational database. The Analysis toolkit contains four modules. They include the reaction browser, kinetic estimator, virtual experimenter, and reactor optimizer. This tool has become part of the research lab infrastructure and has resulted in productivity gains in the experimentation. Reactor optimization has led to improvements in the maximum yields for several processes.

Virtual plant-wide management and optimisation of responsive manufacturing networks (VIP-NET): An EC collaborative research project

Abstract This work describes some of the research and technological developments achieved in the course of VIP-NET, a large EC funded project in the area of manufacturing. A comprehensive strategy and several computer-aided tools have been developed for the optimal management of both complex manufacturing networks and their individual components taking into account a multitude of objectives. Particular emphasis in placed on the description of real life case studies provided by the industrial partners of the consortium