Dr Simon Banks
Dr Simon Banks
Address: Room 124b, Department of Chemistry, UCL
Phone No: +44 (0)20 7679 4511
Fax No: +44 (0)20 7679 7463
Research areas of interest include:
- statistical mechanics of highly correlated systems
- frustrated magnetism
- computer simulations
- quantum reaction dynamics
Quantum reaction dynamics
Our research focuses on the quantum mechanical description of reactive collisions between small polyatomic molecules. Experimental gas phase reaction dynamics has developed at a great pace in recent years, yet accurate and complete theoretical quantum dynamics is only possible for systems comprising of a small number of atoms (7 atoms represents state of the art). We develop methods by which well controlled approximations may be used to allow for the theoretical description of larger systems with minimal loss of detail regarding the reaction kinetics. Our approach involves the use of “reduced-dimensionality” techniques in which only certain types of atomic motion are given a full quantum dynamical treatment, with the remaining (so-called, spectator) motion treated in a semi-classical manner.
When a system is not able to simultaneously satisfy (i.e. minimize the energy of) all of its interactions it is said to be “frustrated”. This frustration is ubiquitous throughout nature and plays a crucial role in all branches of science, from protein folding to the behaviour of glassy materials. We study the behaviour and characteristics of frustrated systems through the window of classical spin models – also known as model magnets. These provide a rich playground for studying such phenomena as zero-point entropy, the Coulomb phase and emergent magnetic monopoles, with the added advantage that many of the models are physically realized in the form of magnetic crystals.
The development of powerful new synthetic methods has made possible experimental studies on a range of two-dimensional (thin film) and one-dimensional magnets. Working together with experimentalists, we are developing the theory of such systems, with a particular emphasis on the effects of finite size (confinement) on magnetic phase transitions.
- "Temperature dependent fluctuations in the two-dimensional XY model"S. T. Banks and S. T. Bramwell, J. Phys. A 38, 5603 (2005)
- "Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H+CH4→H2+CH3"S. T. Banks and D. C. Clary, J. Chem. Phys. 130, 024106 (2009).
- "An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4 and CH3+CH4"S. T. Banks, C. S. Tautermann, S. M. Remmert and D. C. Clary, J. Chem. Phys. 131, 044111 (2009)
- "Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces", Sarah M. Remmert, Simon T. Banks, Jeremy N. Harvey, Andrew J. Orr-Ewing, and David C. Clary, J. Chem. Phys. 134, 204311 (2011)
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