Gas-surface reactivity modelling leveraging on the fly dynamics

Program Code: 

Terry Frankcombe (

Description of Work: 

Gas-surface chemistry is vital to the functioning of technological society.  Reactions occurring on and with surfaces are pervasive in virtually all technological and industrial activities.  Being able to predict and thus engineer reactions at surfaces has profound importance to modern society, with applications from designing new heterogeneous catalysts for industrial processes to predicting the performance of space vehicles.

Current approaches to atomistic simulation of gas-surface reactions that are based on accurate calculations of the energies of interaction either use expensive interpolation methods, or are based on even more computationally expensive on the fly calculations. This project aims to combine the two, deriving complete interpolated energy surfaces from existing on the fly calculation data. Substantially more accurate simulations and computational prediction of catalytic reactions would then accelerate progress in technologically important applications.

This project is part of a collaborative research program with international partners. Suitable candidates will have some familiarity with physical/chemical and mathematical concepts, and engage in scientific programming.