Practical molecular thermodynamics for greener solution chemistry

Abstract

We all know that to enhance solubility using greener chemistry we should harness sound principles of molecular-based thermodynamics. The problem is that even for simple systems it can be hard to know how to use fundamental tools for formulation benefit, and for the more complex systems that we must often use, calculations required for molecular thermodynamics can often be quite involved. In this paper we show that a fundamental, assumption-free statistical thermodynamics approach, the Kirkwood–Buff theory, can be used in practical, complex aqueous systems to provide the insights we need to optimise formulations. The theory itself is not that difficult, but its implementation, which requires many steps of thermodynamic calculations, has up to now not been straightforward. Taking full advantage of an interactive approach, here we review what the Kirkwood–Buff theory can provide for formulators; we use the power of modern web browsers to provide open-source, user-friendly, responsive-design apps to do the hard work of data analysis, leaving formulators to focus on the interpretation of the results for their specific optimisation task. Indeed the apps are intended to be used by researchers and formulators for specific systems of interest to them.