(585a) Structure Enumeration Algorithm for Silicone Mq-Resins
AIChE Annual Meeting
Practical Applications of Computational Chemistry and Molecular Simulation for Polymers and Biological Systems
Thursday, November 17, 2022 - 8:00am to 8:30am
Silicone MQ-resins are key materials for rheology modification of polydimethylsiloxane fluids and as intermediates to be post-functionalized into high performance materials. The polymers within silicone MQ-resins are products of polycondensation from tetravalent Q-units (a central silicon atom with four bonded oxygen atoms) and monovalent M-units (a central silicon atom with one bonded oxygen atom and three bonded methyl groups). An effort to enumerate all possible molecular structures with minimal assumptions and minimal human intervention is made for comparison with published work on MQ-resin structures. Structures with up to 16 Q-units are found to be more globular in nature than those presented in previously published research.