This use case concerns data-oriented services for process data technology in liquid-phase thermodynamics, improving the production and design of formulated products in fast-moving consumer goods sectors (industrial end user: Unilever). For this purpose, properties of surfactant polymer complexes and lamellar dispersions as well as additives need to be provided, including phase-equilibrium properties (VLE, LLE, SLE), solubilities, rheological behaviour, interfacial phenomena (interfacial enrichment, surface tension, surface rheology, etc.), and metastable phase behaviour. In particular, mechanics and thermodynamics of dispersed phases need to be modelled. Thickening agents, flavour and fragrance molecules, and electrolyte additives will be considered. Relevant objective metrics include critical-to-quality attributes such as the storage stability of metastable products, biodegradability, the availability, and the cost of production; subjective KPIs include critical-to-consumer attributes such as odour and taste, where applicable.

The complex nature of the considered processes and products, which are typically mixtures with a large number of components, requires an interaction between data-oriented services from multiple sources and is therefore suitable to demonstrate the value added by the DOME 4.0 infrastructure. CAPE-OPEN interoperability will be explored as a solution for efficiently delivering and combining services in process data technology.

Products, solutions, and models to be integrated include:

1. gPROMS Properties based services, in particular, the gSAFT equation of state,
2. Molecular modelling and simulation in combination with various interoperable tools,
3. Cheméo lookup and related services and
4. REFPROP thermodynamic property database; here, the DOME 4.0 infrastructure may be used to parameterize equations of state (EOS), including excess Helmholtz free energy (aE) models for mixtures that are not included in the standard version of REFPROP.