Optimizing Solvent Blends for a Quinary System

The Department of Polymer Engineering had received a grant from the Keck foundation to produce a process in which hundreds of copolymers can be formulated, synthesized, analyzed and then extrapolated to produce the optimal polymer for the desired material property. This process involves synthesizing approximately fifty polymers in a custom apparatus, none of which necessarily have the same monomer components. This leads to issue of which solvent or blend of solvents to use that would sufficiently dissolve both monomers and the resulting copolymer. If the monomers are not completely dissolved, a homogenous reaction will be impossible and if the copolymer is not soluble; it will precipitate out before the reaction is complete. My project is designing a computer program that will use the Hansen Solubility Parameters to predict the optimal blend of solvents that will sufficiently dissolve the monomers and resulting copolymers. The program will be written in C++ and executed in a Linux environment. The Hansen Solubility Parameters are derived purely from experimental data and are yet to have a strong theoretical basis. Despite this limitation, it is believed that these parameters will be sufficient for the needs of this project. The Hansen Solubility Parameters (HSP) describe monomers, polymers , and solvents as three dimensional shapes. For the sake of clarity one may consider these shapes as spheres, the center of which is described by HSP, and the radius is defined by the molar volume of the substance. All points that lie within these spheres describe a potential solvent for the given substance. The process of this optimization can take a human several minutes to complete, while a computer can accomplish the same task in fractions of a second. When designing a high throughput system, it is impractical to be spending multiple hours deciding which solvents to use for fifty polymer systems per iteration. This will eliminate an experimental bottleneck for the overall projec