chemical modelling

Why Particles Stick together

JohnBancroft — Mon, 03 Mar 2008 15:06:39 +0000

A case study into the computer modelling of the processes that lead to particles sticking together to form larger ones. The work has aided in designing powder manufacturing processes that maximise yield of size and shape distribution.

Predicting Process Performance

JohnBancroft — Mon, 03 Mar 2008 14:13:21 +0000

A case study into the behaviour of titania particles aimed at helping to manufacture desired particle size and shape distributions.

Modelling of radiation damage to containment materials

JohnBancroft — Mon, 03 Mar 2008 14:11:20 +0000

A case study into the modelling of the impact of radioactive particles into containment materials. This was aimed at creating tools to help to predict the lifetimes of potential containment materials and regimes in order to help in the decision making process.

Predicting Polymorphism

JohnBancroft — Mon, 03 Mar 2008 14:08:21 +0000

A case study into the modelling of potential drug-candidate molecules to help to understand their polymorphism and the possible consequences that can arise from it, particularly in manufacturing and activity.

Protecting the Ozone Layer

JohnBancroft — Mon, 03 Mar 2008 14:04:47 +0000

A case study into the computer modelling of lewis-acid catalysed degradation of CFCs. The models were used to study an alternative to the chromium-based catalysts now used, that have severe environmental impact when spent. The work was centred on aluminium-based alternatives that have much smaller environmental impacts, rendering the catalytice degradation of CFCs very desirable

Computer Modelling of corrosion and its prevention

JohnBancroft — Mon, 03 Mar 2008 13:54:48 +0000

A case study on the use of supercomputers and paralle codes to model corrosion processes and their prevention

Modelling of catalytic action in gas phase reactions

JohnBancroft — Mon, 03 Mar 2008 13:51:16 +0000

A case study of the use of super-computer modelling of catalytic action in gas phase reactions