Molecular modelling

A meeting on Molecular Modelling held at St.Batholomews’s Hospital, Smithfield, London in Dec., 1998 was organized by the Industrial Physical Chemistry Group within the Industrial Affairs Div. of the Royal Society of Chemistry.

N. Quirke (Imperial College) explained that although reality is complex we have to make simplifying assumptions to make any progress in the field. People are now attempting the simulations of surface wetting, including the addition of particulates to polymers during production, where it is essential for wetting to take place.

D. Tildesley (Unilever) discussed the presence of small crystal shapes in shampoos. Some crystal shapes make the shampoo gleam more than others, which is apparently a great selling point with their customers. (Personally, I keep my eyes shut when shampooing my hair so I have notobserved this phenomenon.)

R. Catlow (Royal Inst.) spoke on simulations of large scale properties such as elasticity or diffusion through structures. They are modelling zeolites for use as catalysts and looking at how the organic molecules ‘dock’ into the holes in the structure.

K. Gibbons (North Carolina State U.), discussed phase equilibria and confined flow, such as that through oil pipelines and at a much smaller scale through porous glasses used in chromatography. I. Gould (Imperial College) is also working on the modelling of photosynthesis in order to produce a better type of solar cell which can use many different wavelengths of light as plants do.

D. Nicolaides (MSI) talked about modelling lubricant flow round complex shapes.

Kate Crennell