A team at the University of Missouri is working on a new approach to polyurethane systems formulation that leans heavily on experience gained in the chemical engineering sector.
The goal is to be able to simulate virtual formulations to make the process of designing real formulations faster, cheaper and more efficient.
Putting computer simulation at the heart of formulations design has the potential to transform the polyurethane industry in the same way that process simulators have transformed engineering design.
If the process is as successful in polyurethane formulation design as it has been in engineering design, it will enable faster and better development of new formulations as well as the use of bio-based raw materials. It will also improve our understanding of fundamental processes, and as a bonus, the application of artificial intelligence will help to efficiently address aspects of safety, environment, and patentability.
The university group is several years into developing a formulation simulation system that would achieve these goals. They are beginning to realise both expected and unexpected benefits.
Why use simulation?
Simulators are used to model a large number of systems and processes which can be understood in physical chemistry terms through multiple differential equations. Improving computing power gives simulators access to dozens of reaction and thermodynamic parameters, and several degrees of freedom. These complexities are as…