groups comprising typically 1-3 three 'heavy' atoms (carbon, oxygen, nitrogen, etc), with the exception of water which is treated supramolecularly (for details, see below). Although the 'force fields' (i. e. the non-bonded pairwise soft repulsions) are parametrised only against liquid phase density data and log P values, 1 these models have proven remarkably capable at capturing for instance the behaviour of surfactants, reproducing inter alia micelle formation and the critical micelle concentrations for nonionic and ionic surfactants, 2 the properties of surfactant mixtures, and the phase behaviour of surfactants, in a variety of industriallyrelevant surfactant systems. With additional fine-tuning of the bonded interactions, the models are even capable of capturing the freezing transition ('waxing') of long-chain alkanes. These developments build capabilities in the area of computer-aided formulation, and contribute an essential element to support the industry-wide move away from petrochemicals towards sustainably-sourced, ecologically and climate-friendly raw materials, and confronting what is a huge challenge for the multi-billion dollar surfactants business.