Synapse and Cranium

Synapse helps engineers to design molecules and formulations with desired physical properties. Constraints, such as minimum solubility limits, maximum volatility, minimum flash point, and the need to form an azeotrope with water, are first entered as input. Synapse then generates thousands of candidate molecules, computationally assembling each one atom-by-atom. Candidate formulations are similarly generated by permuting hundreds of possible components and enumerating thousands of compositions. Synapse next estimates the physical properties of each of these candidates and evaluates each design constraint, identifying those candidates that satisfy all input requirements. It has been used to design solvents, aircraft de-icing fluids, novel heat-transfer fluids, jet fuel additives, and improved rocket fuels. Cranium is an advanced physical property estimation software system that predicts values for more than 40 properties of pure components and mixtures. The user can draw a molecule’s structure or enter a mixture’s composition, and the software will automatically select the best estimation methods from a knowledge-base of hundreds of techniques. It can predict boiling point, flash point, octanol-water partition coefficient, viscosity, thermal conductivity, bubble-point temperature, dewpoint pressure, activity coefficient, and vapor pressure. The program stores physical property data, estimates, graphs, references and notes in a central location from which they can be exported to word processors, spreadsheets and process simulators.