SI2-CHE: Collaborative Research: Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in the CP2k Software Suite

Probing reactive equilibria at the molecular scale and elucidating reaction pathways are enduring and elusive goals in the chemical sciences. Here, we propose to transform the predictive capabilities of a leading first principles code, CP2K, by adding new functionality that will dramatically enhance its ability to predict phase equilibria and extricate detailed molecular insights underlying chemical reactions. The carefully assembled, international team of chemists, chemical engineers and computer scientists has unrivalled experience in developing, optimizing and applying the CP2K code and a proven record of implementing and exploiting novel simulation approaches. Successful implementation will be transformative for understanding and predicting free energy landscapes and product yields for reactive multi-phase systems and for identifying optimal reaction conditions and separation processes for sustainable chemistry.

The call to address grand challenges in the chemical sciences has been identified by EPSRC and NSF as a key, strategic initiative of national importance. The work proposed here underpins all sectors of the chemistry field, and in particular the EPSRC prioritised theme of Catalysis.

Beneficiaries of this work include: industries with researchers undertaking any modelling studies

Since CP2K is free to all, improvements to accuracy and the ability to describe weak interactions is relevant for a wide range of fields. For example, polymorphism in the pharmaceutical industry is a key problem and the ability to capture van der Waals forces accurately would be an enabling technological development that will help to predict the most stable form of drugs for more controlled drug delivery. Accuracy in barriers, and the RxFPMC will be essential tools in exploring homogenous and heterogeneous catalytic processes. Relevant sectors include the petrochemical industry e.g. BP, ExxonMobil and Chevron and catalysis marketers such as Johnson Matthey.