Selecting Solvents for Chemical Products and Processes

Solvents are essential for many chemical products and processes including paints, cosmetics, adhesives, extractive distillations, crystallizations and liquid extractions. The proper selection of solvents and solvent blends is thus critical to the development of a successful product or process.

In this poster we present an overview of a computational, physical property-based methodology for selecting pure solvents and designing solvent blends. The methodology’s steps include:

1) Property Constraints: we first identify the chemical and physical property constraints that must be satisfied for a viable product or process

2) Substructure Search: chemical constraints are then mapped to molecular substructures that must be included in or excluded from candidate solvents

3) Property Estimation: the physical properties needed to evaluate constraints are extracted from databases or computationally calculated using estimation techniques

4) Screening and Ranking: candidate solvents are then screened and ranked using the constraints developed in previous steps

5) Blend Design: promising candidates are computationally combined to generate thousands of candidate mixtures that are also screened and ranked using constraints

We will demonstrate our methodology by selecting solvents for an extractive distillation process and a nail polish product.