Chemical and physical reactions are usually carried out under conditions where there is a field, temperature or density gradient, flow or a continual change in conditions. In contrast, theoretical predictions often assume idealised conditions. Computer simulations are often able to provide the missing link: giving insight into what will happen when fields, gradients or flow occur. Our projects in this area fall into two categories: how can we better simulate these processes? how can we optimise the reaction conditions? In the latter case we might study how preferred reaction products can be obtained by tuning the conditions. A background in chemistry, physics, chemical engineering or computer science would be desirable.

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