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Designing Better Processes Through Molecular Design

May 22, 2020 from 9:00 am10:00 am

Zoom Webinar with Claire Adjiman
Department of Chemical Engineering
Imperial College London, London, United Kingdom


The performance of separation processes depends on the flowsheet structure, the design of the equipment and the operating conditions, as well as on the choice of processing materials such as solvents, sorbents or membranes. In practice, processing materials are often selected in the early stages of process development, and considered as fixed for the purpose of process/equipment design. This can lead to sub-optimal designs: for example, a solvent which leads to the best absorption capacity may incur significant recovery costs and therefore not be cost-effective from a process-wide perspective. It is thus desirable to extend the boundary of process design to include processing materials in the set of design variables.

In this seminar, we explore how better designs can be developed by integrating molecular and process design decisions. Given the number of potential solutions to this extended design problem, and the complexity of the task, computer-aided design can play an important role in identifying promising areas of the solution space. A key objective is thus to identify candidate molecules and/or mixtures that should be investigated experimentally, thereby providing focus for experimental studies and reducing their cost.

The methodology presented here to address this objective offers a general blueprint the integrated computer-aided design of molecules and processes. The approach rests on two key features. First, we need predictive property prediction techniques that enable us to establish a quantitative link between molecular structure and process performance. Second, we treat the design problem as a single optimisation problem, in which all decision variables are considered simultaneously. The application of the proposed approach to the design of chemical processes is presented.



Claire Adjiman is Professor of Chemical Engineering at Imperial College London. She holds an MEng from Imperial College and a PhD from Princeton University, both in Chemical Engineering. Her research interests include integrated process and molecular/materials design, spanning the development of design methods, property prediction techniques and optimization algorithms. She works extensively with industry, especially the oil and gas, pharmaceuticals and agrochemicals sectors and has licensed thermodynamic modeling software. Awards include a RAEng-ICI Fellowship (1998-2003), the Philip Leverhulme Prize for Engineering (2009), the SCI Armstrong Lecture (2011), and an EPSRC Leadership Fellowship (2012-2017). She is a Fellow of the Royal Academy of Engineering, the Institution of Chemical Engineers and the Royal Society of Chemistry. She co-edited a book on Molecular Systems Engineering published (Wiley-VCH). She is a member of the editorial boards of Molecular Systems Design and Engineering, Computers and Chemical Engineering and Fluid Phase Equilibria, and an associate editor of the Journal of Global Optimization. At Imperial, she is a Founding Co-Director of the Institute for Molecular Science and Engineering and Director of the Centre for Process Systems Engineering.


For Zoom information please contact dei-info@udel.edu



May 22, 2020
9:00 am — 10:00 am