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Tao Liu

Dr Tao Liu

Dr Tao Liu

Postdoc in Prof Artacho's group

Office: 507 Mott Bld
Phone: +44(0)1223 3 37354
Email: tl439 @

TCM Group, Cavendish Laboratory
19 JJ Thomson Avenue,
Cambridge, CB3 0HE UK.



My research currently focuses on determining the dynamical behaviour of isotopes of molecular water and hydroxyl in minerals (bonding, fractionation, and exchange) using first-principles techniques (Siesta).

For many systems and conditions of geological interest, equilibrium fractionation and exchange data cannot be obtained experimentally. First-principles simulation techniques have reached sufficient levels of accuracy and efficiency to allow estimation of such processes from theory.

At the moment, I am interested in the fractionation factor of Oxygen and Hydrogen in the different minerals e.g. CaSO4_2H2O, SiO2_nH2O, etc. In order to accurately describe these systems, which may have thousands of atoms, we must include nuclear quantum effects, and do the simulation in such a way that the free energy differences relevant to fractionation are calculated directly, as opposed to doing independent free energy calculations and subtracting them. This project is collaborating with Prof. David Hodell's Group in School of Earth Sciences.

I also interested in simulation of Elastisity and Thermal Conductivity of different kinds of minerals under any extreme conditions, and also interested in the simulation of different kinds of Solar Cells, which can be found in my publications.

In Plain English

Will be added soon.