The ever-evolving computer based simulation has revolutionised the way industrial processes are developed today: In many fields, accurate simulations can replace experiments and plant field tests with multi-scale and multi-physics models. But can these products bridge the gap between science and engineering?
As engineers and scientists strive to do more with less, computer modelling has become essential to cut costs, speed development and reduce uncertainty when designing everything from processes to molecules. Flowsheet simulators, a defining tool for every chemical engineer since the 1990s, have seen incremental improvements in power and usability over recent years.
Computational fluid dynamics and molecular modelling, in contrast, have had more room to advance, and are now able to replace a great deal of experimental work. Open source simulators offer a serious alternative to commercial software in several areas, while powerful general-purpose modelling tools and “multi-scale” models are blurring the bound- aries between different simulation types.
The Power of Prediction
Prediction is a vital part of any scientific method. Only when we can forecast how a process or a molecule will behave, independently of experiment, can we claim real understanding. Accordingly, mathematical models of physical, chemical and thermal phenomena lie at the core of engineering, many branches of chemistry, and increasingly the biological sciences too
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Much of the mathematics underlying heat and mass transfer dates back to the 18th and 19th centuries. But since it is often easier to write differential equations than to solve them, practical solutions to many engineering design problems had to wait until computers could provide brute-force solutions (“numerical methods”). Since then, advances in computer power and mathematics have enabled both highly complex time-independent optimisations such as protein folding, and also dynamic simulations of gas flows, combustion modelling, and advanced process control.
For many decades, libraries of numerical methods were available on mainframes and mini-computers to anyone with the skill to write mathematical models. But this was difficult stuff, often left to departmental experts and not for one-off use. In the early 1980s the first spreadsheets — VisiCalc and Lotus 1-2-3 — made microcomputers a practical everyday tool for chemical engineers. Spreadsheets made it much easier to solve the complex sets of simultaneous equations that characterise plant flowsheets, and enabled design improvements through a series of “what-if?” calculations.
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