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Dr Tao Liu
Postdoc in Prof Artacho's group
Office: 507 Mott Bld
Phone: +44(0)1223 3 37354
Email: tl439 @ cam.ac.uk
TCM Group, Cavendish Laboratory
19 JJ Thomson Avenue,
Cambridge, CB3 0HE UK.
ISOTOPIC FRACTIONATION FACTOR
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.
International (PCT) Patent Application No. PCT/GB2013/051484 on New acceptors design for organic photovoltaics
Recent Publications from 2011, please check my Research ID for more!
Zhang S, Cottaar S, Liu T, Stackhouse S, Militzer B High-pressure, temperature elasticity of Fe- and Al-bearing MgSiO3: Implications for the Earth's lower mantle EPSL, 434, 264-273, 2016
Liu T, Troisi A Understanding the microscopic origin of the very high charge mobility in PBTTT: tolerance of thermal disorder ADV. FUNCT. MATER.24, 925-933, 2013
Liu T, Troisi A Theoretical Evidence of Multiple Dye Regeneration Mechanisms in Dye-Sensitized Solar Cells CHEM. PHYS. LETT. 570, 159-162, 2013
Liu T, Troisi A. What makes fullerene acceptors special as electron acceptors in organic solar cells and how to replace them ADV. MATER. 25, 1038-1041, 2013
Liu T, Cheung DL, Troisi A. Structural Variability and Dynamics of the P3HT/PCBM Interface and Its Effects on the Electronic Structure and the Charge-Transfer Rates in Solar Cells PHYS CHEM CHEM PHYS 13, 21461-21470, 2011
Liu T, Troisi A. Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM interface J PHYS CHEM C 115, 2406-2415, 2011