The use of simulation tools and physicochemical properties to guide the selection of additives

Abstract: The selection of wetting and dispersing agents in pigment concentrate formulations is a non-trivial task. The vast array of available products and technologies, coupled with a frequent lack of adequate technical information, makes the formulator’s job extensive, intricate, time-consuming, and inefficient due the lack of rationalization in the use of these additives. The present study aims to demonstrate how the use, development, and implementation of physicochemical methodologies, combined with digital tools and high throughput screening, can generate highly useful data for formulators in the additive selection and formula optimization process, making it faster, smarter, and more efficient. The first and most comprehensive part of the work illustrates how physicochemical techniques and parameters applied to surfactants can be utilized in the selection of wetting and dispersing agents. The second part of the work is focused on the development of a method to create adsorption isotherms and on their use. This data is extremely valuable as it allows for comparisons between additives from different technologies even when the chemical structure is unknown. The final part of the work aims to apply Hansen solubility parameters (HSP) to evaluate the compatibility of wetting or dispersing agents with pigments. The current focus is on using high throughput screening to determine the HSP values of a variety of wetting and dispersing agents – such as surfactants and polymerics with or without charges. The last goal of the work is to provide initial data on the HSP parameters determination and compatibility simulations to then correlate with experimental performance data of pigment concentrates.