Cloud-based simulation of the optical properties of dyes for the design of time-temperature integrators

Time temperature integrators (TTIs) are devices recording the thermal history of products. Placed in proximity of perishable products, they can be used to monitor the thermal history of packaging and storage conditions. Scriba is developing a cost effective solution for smart time temperature integrators that can be miniaturized and detected for readout by electronic devices such as smartphones. The mechanism of detection is based on the optical contrast of the materials, as they are phase transition materials. Therefore, Scriba is interested in defining a class of materials that have phase transition temperatures in a certain range, with optical properties that can be measured. Molecular dynamics simulations together with algorithms that predict the optical properties of dyes within phase material matrix, represent the objective of the experiment. This greatly reduces the time required by Scriba for material assessment. The procedure involves constructing a workflow for the simulation of the dye molecule, which is then analysed by the perturbed matrix method to calculate the absorption of the dye. The simulations performed have defined a library of materials which can be used in Scriba’s TTI architecture, reducing the time of customization in laboratory and allowing to start custom validation with pilot studies in relevant environments. This advantage has contributed to increase the technology readiness level of Scriba’s TTI solution and corroborated the activity of fund raising for starting industrial production with automatic machinery developed in collaboration with industrial partners.