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Simulation as a tool for biopolymers design

New materials made from biobased raw materials can be formulated faster with computer simulation of their reaction chemistry Many polymers are made from simple small molecules (monomers) derived through many processing steps from petroleum. Biologically sourced materials are more sustainable, but to be cost competitive, new products will likely need to be based on different structures composed of natural oils or alcohols that have undergone minimal processing. For example, plant-derived oils can be made into polymers, but these oils can bear many more functional groups in variable positions, which poses considerable challenges to controlling their reaction chemistry. The use of computer simulation based on experimental inputs offers a way to control this complexity and transform materials design, just as process simulators have transformed engineering design. This perspective presents a case that simulation is ready to change the way we research, develop, and design thermoset polymer recipes (formulations).