Abstract
An extensive study of liquid aliphatic alcohols methanol, ethanol, and propanol, applyingreverse Monte Carlo modelling as a method of interpretation of diffraction data, ispresented. The emphasis is on the evaluation of several computational strategies in view oftheir suitability to obtain high quality molecular models via the reverse Monte Carloprocedure. A consistent set of distances of closest approach and fixed neighbour constraintsapplicable to all three investigated systems was developed. An all-atom description iscompared with a united-atom approach. The potentialities of employment of neutrondiffraction data of completely deuterated and isotopically substituted samples, x-raydiffraction data, and results of either molecular dynamics or Monte Carlo calculationswere investigated. Results show that parallel application of x-ray and neutrondiffraction data, the latter being from completely deuterated samples, within anall-atom reverse Monte Carlo procedure is the most successful strategy towardsattaining reliable, detailed, and well-structured molecular models, especially if themodels are subsequently refined with the results of molecular dynamics simulations.
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