James Suter

 
 

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I am a Postdoctoral Research Assistant in the group of Professor Peter Coveney in the Centre for Computational Science at University College London.


From 2000 to 2004 I did my PhD in the group of Prof. Michiel Sprik at the University of Cambridge, in collaboration with Schlumberger Cambridge Research and Dr Edo Boek. Since 2005 I have been at the Centre for Computation Science at UCL. I am currently supported by the UK Technology Strategy Board on the NIMES project (www.nimes.org.uk)

About Me

Contact details

Research Interests

My research focuses on the structure and dynamics of layered nanomaterials.

Layered mineral systems fall within the realm of the emergent area known as nanotechnology, where materials are designed and built at the atomic level, an area of science currently at the forefront of academic, industrial, health and public interest. Layered nanomaterials consist of mineral layers separated by polymeric or organic material.Tailoring the structure on the nanometer scale produces composites with novel material properties, which can be significantly different from bulk properties and have already been applied in numerous commercial applications. Applications include: (i) improving the materials performance of biodegradable polymers; (ii) clay swelling inhibitors for drilling fluids; (iii) novel high clay fraction composite materials.

I study how the behaviour and properties of the composites emerges from the underlying interactions between the atoms comprising the mineral and the organic material. I use different computer simulations techniques, depending on the lengthscale of interest. The majority of my work has used Molecular Dynamics (MD) simulations, which model individual atoms as classical particles. I have also used ab initio molecular dynamics, which also simulates the electronic degrees of freedom. I am currently developing more "coarse grained" approaches,  where atoms are grouped together to form “blobs”, which then interact in a realistic way.

One of the aims of my current work is to combine these levels of simulation into a hierarchal multiscale model.

Within the NIMES project, we are developing new clay swelling inhibitors for use as drilling fluid additives. It is hoped that these improved additives will boost cost effective accessing of reserves, sustain and improve existing production and enhance the environmental requirements for production in the UK continental shelf.


 

List of Publications


•R.L. Anderson, H.C. Greenwell, J.L. Suter, R.M. Jarvis, P.V. Coveney, "Towards the design of new and improved drilling fluid additives using molecular dynamics simulations." Annals of the Brazilian Academy of Sciences, 82, 43-60 (2010).

•P. V. Coveney, G. Giupponi, S. Jha, S. Manos, J. MacLaren, S. M. Pickles, R. S. Saksena, T. Soddemann, J. L. Suter, M. Thyveetil, and S. J. Zasada, "Large scale computational science on federated international grids: The role of switched optical networks”, Future Generation Computer Systems, 2010, 26, 99-110.

•R.L. Anderson, H.C. Greenwell, J.L. Suter, P.V. Coveney, M.-A. Thyveetil, "Determining Materials Properties of Natural Composite Materials using Molecular Simulation" J. Mater. Chem., 19, 7251-7262 (2009).

•*Suter, J.L, Coveney, P.V., “Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation”, Soft Matter, 2009, 5, 3896 – 3904..

•*Suter J.L., Coveney, P.V. “Computer simulation study of the materials properties of intercalated and exfoliated poly(ethylene)glycol clay nanocomposites”, Soft Matter, 2009, 20, 2239 – 2251.

•*Suter, J.L., Anderson, R.A., Greenwell, H.C., Coveney, P.V., "Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals", J. Mater. Chem., 2009, 19, 2482- 2493. (cited 5 times).

•Saksena, R.S., Boghosian, B., Fazendeiro, L., Kenway, O.A., Manos, S. M. Mazzeo, M.D., Sadiq, S.K., Suter, J.L., Wright D. Coveney, P.V. "Real Science at the Petascale", Phil. Trans. R. Soc. A, 2009, in press.

•Cloke, F.G.N., Green, J.C., Hitchcock, P.B., Nixon, J.F., Suter, J.L., Wilson, D.J. “Syntheses, structural studies, photoelectron spectra and density functional theory calculations of the "pseudo" tetraphospha- metallocenes [M(eta-P2C3Bu3t)(2)], (M = Ni, Pd, Pt) “, Dalton Trans., 2009, 7, 1164-1171.

•Thyveetil, M.A., Coveney, P.V., Greenwell, H.C., Suter, J.L. “Computer simulation study of the structural stability and materials properties of DNA-intercalated layered double hydroxides”, J. Am. Chem. Soc. 2008, 14, 4742-4756.

•Thyveetil, M.A., Coveney, P.V., Greenwell, H.C., Suter, J.L. “Role of host layer flexibility in DNA guest intercalation revealed by computer simulation of layered nanomaterials”, J. Am. Chem. Soc. 2008, 37, 12485-12495.

•*Suter, J.L., Boek, E.S., Sprik, M. “Adsorption of a Sodium Ion on a Smectite Clay from Constrained ab initio Molecular Dynamics Simulations”, J. Phys. Chem. C., 2008, 112, 18832-18839. (cited 7 times)

• Thyveetil, M.A., Coveney, P.V., Suter, J.L., Greenwell, H.C., “Emergence of undulations and determination of materials properties in large-scale molecular dynamics simulation of layered double hydroxides”, Chem. Mater. 2007, 19, 5510-5523.

•*Suter, J.L., Coveney, P.V., Greenwell, H.C., Thyveetil, M.A. “Large-scale molecular dynamics study of montmorillonite clay: Emergence of undulatory fluctuations and determination of material properties”, J. Phys Chem. C. 2007, 111, 8248-8259. (cited 20 times)

•Bartsch, R. Cloke, F.G.N. Green, J.C., Matos, R.M., Nixon, J.F. Suffolk, R.J.. Suter, J.L., Wilson, D.W. “A study of the molecular and electronic structure of iron(II) and ruthenium(II) 1,3-di- and 1,2,4-tri- phospholyl sandwich compounds by photoelectron spectroscopy and density functional theory” Dalton Trans., 2001, 7, 1013-1022.

• Green, J.C., Suter, J.L. “Electronic structure of tris(pyrazolyl)hydroborato [Tp] gallium complexes: density functional studies of monovalent Ga[Tp], terminal chalcogen complexes, Ga[Tp]E (E = O, S, Se or Te) and a GaI3 adduct, Ga-2[Tp]I-3”, 1999, Dalton Trans., 22. 4087-4092.

Conference Papers (refereed)•Ratcliffe, P.A. Williams, R.L. Anderson, H.C. Greenwell, S. Cliffe, J.L. Suter and P.V. Coveney, "Clay Swelling Inhibitor Structure-Activity Relationships: A Combined Molecular Simulation and Experimental Study", Proceedings of the Chemistry in the Oilfield XI Conference - Manchester 2-4th Nov 2009, page 324-337.

•Zasada SJ, Cheney BG, Saksena RS, Suter JL, Coveney PV, Essex JW, “Production Level Scientific Simulation Management on International Federated Grids”, Proceedings of the 2nd TeraGrid Conference 2007.

•Thyveetil, M.A. and Manos, S. and Suter, J. and Coveney, PV, Use of UKLight as a fast network for data transport from Grid infrastructures, Lighting the Blue Touchpaper for UK e-Science-Closing Conference of ESLEA Project, 2007