Materials, Energy & Water Simulation Group (Niall English)

Felix qui potuit rerum cognoscere causas

E-mail: niall.english AT, Tel: +353-1-7161646, Fax: +353-1-7161177

Postal address: School of Chemical & Bioprocess Engineering, UCD, Belfield, Dublin 4, Ireland

Welcome to our research group's web-site. The MEWS group was established by Niall English shortly after his appointment as an academic at UCD in January 2007. We are interested in using state-of-the-art classical and ab initio molecular simulation approaches to tackle pressing questions in energy and (nano/bio-)materials research. We also make use of experimental data and methods, in addition to approaches to design and analyse suites of experiments; this validates and challenges our simulation modelling. Central to many of these questions is our understanding of the behaviour of water, whether in the liquid or solid state or in homogeneous or heterogeneous environments, or at (nano/bio-)surfaces.

Research interests include:

1. Clathrate hydrates (both equilibrium properties and kinetics)

2. Properties of water (bulk, and at nanoscale/biological/polymer surfaces and in heterogeneous environments)

3. Properties of ice (crystalline and amorphous)

4. Materials for photo-driven water-splitting, e.g., (doped) iron oxide or titania and their interfaces with water

5. Fixation of carbon dioxide, especially by biomimetic approaches (including Rubisco's mysteries)

6. Applications of TD-DFT or NAMD methods (especially towards dyes or quantum dots for solar cells)

7. Materials for applications in photovoltaics

8. Thermal conduction and other thermal properties, especially in water-containing structures

9. Physical and chemical hydrogen storage, including reaction pathways and reversibility considerations

10. Biomolecular simulation (MD), especially of solvated and transmembrane proteins, or involving (gas) transport

11. Non-equilibrium MD (particularly in continuous or pulsed electric and electromagnetic fields)

12. Carbon nanotubes and nanomaterial-biological interactions

13. Water transport across membranes

14. High-Performance Computing, and microscale and accelerated MD and ab initio simulation on various novel architectures

15. Crystal-structure prediction (for commercial aspects, see BioSimulytics)

16. Nano-bubbles (for commercial aspects, see Aqua-B)

In pursuing the above interests, we use a variety of classical and ab initio methods, such as MD, DFT, AIMD, TD-DFT and NAMD. We run these simulations on machines scaling up to tens of thousands of processors, in Ireland, the rest of Europe and North America. We also work closely with our network of experimental- and simulation-focussed colleagues in Ireland and internationally. The group has benefited from Irish, US and European awards of research grants and supercomputing time in recent years. For further enquiries into the group's activities, please contact Dr. English.

Here are some links to more information on the group's activities, so as to muse upon MEWS....

Last updated: 3 Mar 2021