A multiscale modelling approach on digital twins & product development
Dr Lia Argentou R&D Senior Scientist, Reckitt Talk summary Digital twinning, although nothing new, has only started being actively utilised in the formula development within the FMCG industry. In this work, we explore the use of a multi-scale in silico approach towards the creation of a digital twin of a formulation. Various computational tools were utilised to identify the key chemico-thermo-physical variables controlling the formulation performance and its processing. At the molecular scale, models of an API formulation were constructed, as close to the real formulation as possible, utilising the Schrodinger software. A wax system formulation was modelled containing an API, a lipid matrix with and without the presence of an emulsifier. At the continuum scale, modelling software was utilised to create a digital twin of the manufacturing process and evaluate the impact of processing conditions.
Combining insights from both modelling scales aimed to create a true digital twin of a product. This work can be utilised to guide formula design and acted as a case study to showcase combination of various computational tools in digital twins. Biography Lia Argentou is a senior polymer and formulation scientist within the health science platforms team at Reckitt. She has a chemical engineering background with eight years’ experience in end-to-end product development and innovation and completed both her PhD (formulation engineering) and post doc (chemistry of cleaning knowledge transfer) at Procter & Gamble in collaboration with the University of Birmingham. For the past three years she has been working on upstream innovation projects with specific focus on enabling sustainable product development and utilising digital tools as an ally for innovation.
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