22 June 2011
Dr Claire Adjiman presented the 2011 Henry Armstrong Memorial Lecture at SCI on 21 June 2011. Dr Claire Adjiman is a Reader in the Department of Chemical Engineering at Imperial College London. She holds an MEng from Imperial and a PhD from Princeton University. Her research is focused on developing new methods to bring molecular-level decisions into process design. Her contributions have been recognised through several awards, including a Royal Academy of Engineering/ICI Fellowship (1998-2003) and the Philip Leverhulme Prize for Engineering (2009).
The Henry Armstrong Lecture was held as part of the Process and Product Design Event. Claire Adjiman presented the Henry Armstrong Lecture 'Process Design: Don't Take the Molecules For Granted'. In addition Dr Misbar Sarwar presented 'Designing New Fuel Cell Catalysts: A Theoretical and Experimental Approach' and Dr Masimo Noro introduced 'Science Goes Skin Deep' as part of the main event.
The economic and environmental performance of chemical processes depends not only on the design of the equipment and operating conditions, but also on the choice of processing materials such as catalysts and solvents. For optimal process performance, however, the choice of solvent must be considered on a process-wide basis and it is intimately linked to the design of the process. This is crucial in the pharmaceutical industry, for example, where a solvent that is best from the point of view of a single reaction step may lead to difficulties in later processing steps. This poses significant challenges in optimal system design, as it requires an integrated approach in which the choice of processing materials and the design of the process are considered simultaneously.
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. In this talk, we discuss recent advances in computer-aided methodologies for integrated molecular and process design. We focus on solvent-based processes. A key challenge in addressing these problems is to predict the impact of the solvent on the phase equilibrium and reaction, in a way which is both computationally tractable and transferable from solvent to solvent. This can now be achieved by combining state-of-the-art property prediction techniques with optimisation-based design techniques. The potential impact of such approaches is considered through two applications: the design of a new process for carbon dioxide capture from natural gas at high pressure and the acceleration of a reaction through solvent design.
Recent advances in ab initio modelling make an increasing impact on practical electrocatalysis. One important feature of computational work in this field is the vast volume of data that has to be generated, processed and analyzed. This calls for development of new strategies enabling large multi-platform and multi-user collaborative projects, automation of calculations and their strict quality control, as well as streamlined analysis and clear reporting. This necessity creates a new paradigm in atomistic modelling – high throughput calculations. This talk reports the results of a three-year collaborative project focused on the computational design of the cathode material for fuel cells.
The way to a soft and healthy skin starts with fundamental research into its molecular and mechanical properties. Walk into any department store and the first thing you see is the beauty counter displaying creams and lotions proclaiming how they care for your skin. Backing up those claims is vital, and companies producing personal-care products are increasingly investing in basic research on how the skin works and what kind of ingredients can promote a healthy skin. Massimo Noro and his colleagues at Unilever have been collaborating with several university research groups on experiments and computer simulations on model lipid systems that mimic the properties of human skin.