5. Engineering Simulations
- Natalia V. Plechkova and
- Kenneth R. Seddon
Published Online: 14 MAR 2014
Copyright © 2014 by John Wiley & Sons, Inc
Ionic Liquids Further UnCOILed: Critical Expert Overviews
How to Cite
Rooney, D. and Manan, N. A. (2014) Engineering Simulations, in Ionic Liquids Further UnCOILed: Critical Expert Overviews (eds N. V. Plechkova and K. R. Seddon), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118839706.ch5
The Queen's University of Belfast
- Published Online: 14 MAR 2014
- Published Print: 20 MAR 2014
Print ISBN: 9781118438633
Online ISBN: 9781118839706
- computer-aided design modelling (CADM);
- equations of state (EoS) models;
- Gibbs excess models;
- ionic liquids;
- multi-scale simulations;
- quantum chemical calculations
Over recent years, ionic liquids have emerged as a class of novel fluids that have inspired the development of a number of new products and processes. The ability to design these materials with specific functionalities and properties means that they are highly relevant to the growing philosophy of chemical-product design. This is particularly appropriate in the context of a chemical industry that is becoming increasingly focussed on small-volume, high-value added products with relatively short times to market. To support such product and process development, a number of tools can be utilised. A key requirement is that the tool can predict the physical properties and activity coefficients of multi-component mixtures and, if required, model the process in which the materials will be used.
Multi-scale simulations that span density functional theory (DFT) to process-engineering computations can address the relevant time and length scales and have increased in usage with the availability of cheap and powerful computers. Herein we will discuss the area of engineering calculations relating to the design of ionic liquid processes, that is, the computational tools that bridge this gap and allow for process simulation tools to utilise and assist in the design of ionic liquids.
It will be shown that, at present, it is possible to use available tools to estimate many important properties of ionic liquids and mixtures containing them with a sufficient level of accuracy for preliminary design and selection.