Phase separation

Predicting ternary-phase diagrams from molecular simulation

Our research

Chemical formulation can be slow and expensive. Using in silico methods, we have the opportunity to inform traditional laboratory-based approaches accelerating formulation discovery timescales. To this end, the computational chemistry group is applying the enabling technologies it has created to the process of chemical formulation, producing automated experiments that can help guide experimental work. These in silico experiments can save time and money compared to exploratory laboratory experiments. One example of the automated is experiments we have generated is for predicting ternary-phase boundaries.

Liquid–liquid phase boundaries are common­place in nature, yet a thorough understanding of such boundaries between more than two liquids still alludes us. The understanding of such systems has important real-world applications for biological and mechanical systems.

We are interested in predicting ternary-phase diagrams (three-component solutions) for a variety of materials. We have produced an automated method of phase determination from molecular simulation methods. We are also investigating the phenomena of phase separation to gain a detailed insight into the physical processes occurring between different constituents of solutions. This requires atomic resolution and novel analysis methodologies.

We anticipate applying cognitive technologies to minimize the sampling required whilst maintaining the accuracy of the predicted ternary-phase diagram.

Ask the experts

 
James Mcdonagh

James Mcdonagh

Alexander Harrison

Alexander Harrison

Breanndan O Conchuir

Breanndán Ó Conchúir

 
William Swope

William Swope
IBM Research – Almaden, USA

Michael Johnston

Michael Johnston
IBM Research – Dublin, Ireland

Our collaborators at STFC

Richard Anderson
David Bray