You don't need to be an expert to have experiments at your fingertips
It can be a slow and expensive process to formulate industrial chemicals. The chemistry team in our UK-based IBM Research lab can apply robust, adaptive, and predictive computational techniques that inform traditional approaches, and significantly speed up product development.
A ternary solution has three liquid components. They are common in chemical formulations, for example in polymer science and the formulation of surfactants in detergents, emulsifiers, and dispersants.
IBM researchers are developing a computer simulation to predict phase boundaries in a ternary solution. This will help scientists identify at which concentrations a certain phase will form, and how far a given formulation is away from the boundary. It uses a technique called dissipative particle dynamics, and it simulates the properties of complex fluids.
Our demo is of an iPad app that can be used by non-experts users to create and submit a computational chemistry experiment. The experiment produces a predicted phase diagram from molecular simulations. We'll also show videos of other computational experiments that can be done with the app.