Description
The objective of this project was to develop computational models of ink mixtures. Using different computational approaches, including atomistic and coarse-grain molecular dynamics, our in-house Protein Energy Landscape Exploration (PELE) technique and mixed quantum mechanics and molecular mechanics (QM/MM) methods, the stability of several ink mixtures in adverse conditions (such as high pressure, etc.) was be evaluated. The goal was to understand which factors determine the ink decomposition and to develop a predictive model.