Accurate pK a calculations of pH - sensitive dye molecules

The development of novel sensor materials, such as pH-sensitive textile materials, is a new and challenging research field. To develop such sensors, pH-sensitive dyes are applied onto textile materials. These dye molecules are chemically altered to allow for better interaction with the parent textile material. This modification however, also influences the pH-sensitivity itself, which is often difficult to predict. This project aims to develop a method using large-scale ab initio molecular dynamic simulations (MD) to accurately predict the pH-sensitive properties of these modified dyes, allowing for more thoroughly considered choices for dye modification in further experiments.